diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml deleted file mode 100644 index 1862bd6a..00000000 --- a/.pre-commit-config.yaml +++ /dev/null @@ -1,32 +0,0 @@ -stages: [pre-commit, pre-push, pre-merge-commit, manual] -repos: - - repo: https://github.com/psf/black - rev: 23.3.0 - hooks: - - id: black - - repo: https://github.com/PyCQA/isort - rev: 5.12.0 - hooks: - - id: isort - - repo: https://github.com/PyCQA/flake8 - rev: 6.0.0 - hooks: - - id: flake8 - - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v2.3.0 - hooks: - - id: check-yaml -# - id: end-of-file-fixer -# - id: trailing-whitespace -# - id: check-executables-have-shebangs -# - id: check-json - - id: check-toml -# - id: name-tests-test -# - repo: https://github.com/mgedmin/check-manifest -# rev: "0.49" -# hooks: -# - id: check-manifest - - repo: https://github.com/python-jsonschema/check-jsonschema - rev: 0.27.0 - hooks: - - id: check-github-workflows diff --git a/MANIFEST.in b/MANIFEST.in index 8009576b..f52657ec 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,13 +1,9 @@ include README.rst include docs/*.txt -recursive-include package/ClayCode/data/data * -recursive-include package/ClayCode/data/user_data * +recursive-include package/ClayCode/data * recursive-include package/ClayCode/builder/config * +recursive-include package/ClayCode/builder/tests/ * recursive-include package/ClayCode/builder/data * recursive-include package/ClayCode/siminp/config * -recursive-include package/ClayCode/siminp/scripts * -recursive-include package/ClayCode/addmols/config * -recursive-include package/tests/builder * -recursive-include package/tests * diff --git a/package/ClayCode/__init__.py b/package/ClayCode/__init__.py index 8a98ba26..80197156 100644 --- a/package/ClayCode/__init__.py +++ b/package/ClayCode/__init__.py @@ -12,8 +12,6 @@ AnyDir, AnyFile, FileNameMatchSelector, - NumOrListDictOf, - NumOrListOf, PathOrStr, PathType, StrNum, @@ -110,9 +108,6 @@ "ArgsFactory", "DirFactory", "FileFactory", - "PathListFactory", - "NumOrListOf", - "NumOrListDictOf", ] logging.setLoggerClass(ClayCodeLogger) # from Bio import BiopythonDeprecationWarning diff --git a/package/ClayCode/__main__.py b/package/ClayCode/__main__.py index 0c7b5e86..317e0985 100644 --- a/package/ClayCode/__main__.py +++ b/package/ClayCode/__main__.py @@ -17,97 +17,87 @@ logger: ClayCodeLogger = logging.getLogger(__name__) -def run_builder(args: BuildArgs): - from ClayCode.builder import Builder +def run(): + args = parser.parse_args(sys.argv[1:]) + # logger.setLevel(args.DEBUG) + args_factory = ArgsFactory() + args = args_factory.init_subclass(args) + # file_handler = logging.FileHandler(filename=args.) + # logger.addHandler(file_handler) + if isinstance(args, SiminpArgs): + args.write_runs() + if isinstance(args, DataArgs): + uc_writer = UCWriter(args.ingro, args.uc_type, args.outpath) + uc_writer.write_new_uc(args.uc_name) + elif isinstance(args, BuildArgs): + from ClayCode.builder import Builder - extra_il_space = {True: 1.5, False: 1} - clay_builder = Builder(args) - clay_builder.get_solvated_il() - # clay_builder.write_sheet_crds(backup=clay_builder.args.backup) - # clay_builder.solvate_il = lambda: clay_builder.construct_solvent( - # solvate=args.il_solv, - # ion_charge=args.match_charge["tot"], - # solvate_add_func=clay_builder.solvate_clay_sheets, - # ion_add_func=clay_builder.add_il_ions, - # solvent_remove_func=clay_builder.remove_il_solv, - # solvent_rename_func=clay_builder.rename_il_solv, - # backup=clay_builder.args.backup, - # ) - logger.finfo(f"Wrote interlayer sheet to {clay_builder.il_solv.name!r}") - completed = False - while completed is False: + extra_il_space = {True: 1.5, False: 1} + clay_builder = Builder(args) clay_builder.write_sheet_crds(backup=clay_builder.args.backup) + clay_builder.construct_solvent( + solvate=args.il_solv, + ion_charge=args.match_charge["tot"], + solvate_add_func=clay_builder.solvate_clay_sheets, + ion_add_func=clay_builder.add_il_ions, + solvent_remove_func=clay_builder.remove_il_solv, + solvent_rename_func=clay_builder.rename_il_solv, + backup=clay_builder.args.backup, + ) + logger.finfo( + f"Wrote interlayer sheet to {clay_builder.il_solv.name!r}" + ) clay_builder.stack_sheets( extra=extra_il_space[args.il_solv], backup=clay_builder.args.backup ) clay_builder.extend_box(backup=clay_builder.args.backup) - if clay_builder.extended_box: - clay_builder.construct_solvent( - solvate=args.bulk_solv, - ion_charge=args.bulk_ion_conc, - solvate_add_func=clay_builder.solvate_box, - ion_add_func=clay_builder.add_bulk_ions, - solvent_remove_func=clay_builder.remove_SOL, - backup=clay_builder.args.backup, - ) - completed = clay_builder.run_em(backup=clay_builder.args.backup) - if completed is None: - if clay_builder.extended_box and ( - args.bulk_solv or args.bulk_ion_conc != 0.0 - ): - completed = select_input_option( - instance_or_manual_setup=True, - query="Repeat bulk setup? [y]es/[n]o\n", - options=["y", "n"], - result=None, - result_map={"y": False, "n": None}, + completed = False + while completed is False: + if clay_builder.extended_box: + clay_builder.construct_solvent( + solvate=args.bulk_solv, + ion_charge=args.bulk_ion_conc, + solvate_add_func=clay_builder.solvate_box, + ion_add_func=clay_builder.add_bulk_ions, + solvent_remove_func=clay_builder.remove_SOL, + backup=clay_builder.args.backup, ) - # if repeat == "y": - # completed = False - # logger.finfo(get_subheader("Repeating solvation")) - if completed is False: - logger.finfo("Repeating bulk setup.\n", initial_linebreak=True) + completed = clay_builder.run_em(backup=clay_builder.args.backup) + if completed is None: + if clay_builder.extended_box and ( + args.bulk_solv or args.bulk_ion_conc != 0.0 + ): + completed = select_input_option( + instance_or_manual_setup=True, + query="Repeat bulk setup? [y]es/[n]o\n", + options=["y", "n"], + result=None, + result_map={"y": False, "n": None}, + ) + # if repeat == "y": + # completed = False + # logger.finfo(get_subheader("Repeating solvation")) + if completed is False: + logger.finfo( + "Repeating bulk setup.\n", initial_linebreak=True + ) + else: + logger.finfo( + "Finishing setup without energy minimisation.\n", + initial_linebreak=True, + ) else: logger.finfo( - "Finishing setup without energy minimisation.\n", + completed, initial_linebreak=True, + fix_sentence_endings=False, + expand_tabs=False, + replace_whitespace=False, ) - else: - logger.finfo( - completed, - initial_linebreak=True, - fix_sentence_endings=False, - expand_tabs=False, - replace_whitespace=False, - ) - logger.debug("\nFinished setup!") - clay_builder.conclude() - if isinstance(args, SiminpArgs): - print("siminp") - return 0 - - -def run(): - """Run ClayCode.""" - args = parser.parse_args(sys.argv[1:]) - args_factory = ArgsFactory() - args = args_factory.init_subclass(args) - if isinstance(args, SiminpArgs): - args.write_runs() - if isinstance(args, DataArgs): - uc_writer = UCWriter( - args.ingro, - args.uc_type, - args.outpath, - default_solv=args.default_solv, - substitutions=args.substitutions, - ) - uc_writer.write_new_uc(args.uc_name) - uc_writer.add_single_substitutions() - uc_writer.add_double_substitutions() - uc_writer.add_triple_substitutions() - elif isinstance(args, BuildArgs): - run_builder(args) + logger.debug("\nFinished setup!") + clay_builder.conclude() + if isinstance(args, SiminpArgs): + print("siminp") return 0 diff --git a/package/ClayCode/addmols/config/__init__.py b/package/ClayCode/addmols/config/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/addmols/config/addtypes.yaml b/package/ClayCode/addmols/config/addtypes.yaml deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/addmols/config/defaults.yaml b/package/ClayCode/addmols/config/defaults.yaml deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/addmols/consts.py b/package/ClayCode/addmols/consts.py deleted file mode 100644 index 9c9e818e..00000000 --- a/package/ClayCode/addmols/consts.py +++ /dev/null @@ -1,14 +0,0 @@ -#!/bin/env python3 -# -*- coding: UTF-8 -*- -from pathlib import Path - -import yaml - -__all__ = ["ADDMOLS_DEFAULTS", "ADDTYPES"] - -defaults_file = Path(__file__).parent / "config/defaults.yaml" -with open(defaults_file, "r") as file: - ADDMOLS_DEFAULTS = yaml.safe_load(file) - -with open(Path(__file__).parent / "config/addtypes.yaml", "r") as file: - ADDTYPES = yaml.safe_load(file) diff --git a/package/ClayCode/addmols/data/__init__.py b/package/ClayCode/addmols/data/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/addmols/lib.py b/package/ClayCode/addmols/lib.py deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/builder/assembly.py b/package/ClayCode/builder/assembly.py index 1e47ba8c..df998f38 100644 --- a/package/ClayCode/builder/assembly.py +++ b/package/ClayCode/builder/assembly.py @@ -5,17 +5,14 @@ from __future__ import annotations import copy -import itertools import logging -import math import os import re import shutil -import sys import tempfile -from functools import cached_property, partialmethod +from functools import cached_property from pathlib import Path -from typing import Any, Callable, List, Literal, Optional, Tuple, Type, Union +from typing import Any, Callable, List, Literal, Optional, Type, Union import numpy as np import pandas as pd @@ -29,7 +26,14 @@ set_mdp_freeze_groups, set_mdp_parameter, ) -from ClayCode.core.consts import ANGSTROM, LINE_LENGTH +from ClayCode.core.consts import ( + ANGSTROM, + FF, + GRO_FMT, + LINE_LENGTH, + MDP, + MDP_DEFAULTS, +) from ClayCode.core.gmx import ( GMXCommands, add_gmx_args, @@ -42,15 +46,12 @@ add_resnum, center_clay, check_insert_numbers, - get_system_n_atoms, run_em, select_outside_clay_stack, write_insert_dat, ) from ClayCode.core.utils import backup_files, get_header, get_subheader -from ClayCode.data.consts import FF, GRO_FMT, MDP, MDP_DEFAULTS from MDAnalysis import AtomGroup, Merge, ResidueGroup, Universe -from MDAnalysis.lib.mdamath import triclinic_box, triclinic_vectors from MDAnalysis.units import constants from numpy._typing import NDArray @@ -60,10 +61,6 @@ class Builder: - """Clay model builder class. - :param build_args: Arguments for building clay model. - :type build_args: Type["BuildArgs"]""" - __tmp_outpath: Type[ tempfile.TemporaryDirectory ] = tempfile.TemporaryDirectory() @@ -81,11 +78,9 @@ def __init__(self, build_args: Type["BuildArgs"]): y_cells=self.args.y_cells, fstem=self.args.filestem, outpath=self.args.outpath, - debug=self.args.debug_run, ) self.top = TopologyConstructor(self.args._uc_data, self.args.ff) self.__il_solv: Union[None, GROFile] = None - self.__il: Union[None, GROFile] = None self.__stack: Union[None, GROFile] = None self.__box_ext: bool = False logger.info(get_header(f"Building {self.args.name} model")) @@ -113,33 +108,6 @@ def __init__(self, build_args: Type["BuildArgs"]): self.em_prms, [self.sheet.dimensions[0], self.sheet.dimensions[1]] ) - def get_solvated_il(self): - self.construct_solvent( - solvate=self.args.il_solv, - ion_charge=self.args.match_charge["tot"], - ion_add_func=self.add_il_ions, - solvate_add_func=self.solvate_clay_sheets, - solvent_remove_func=self.remove_il_solv, - il_rename_func=self.rename_il, - backup=self.args.backup, - solvent=True, - ions=False, - ) - - def get_il_ions(self, sheet_id=None): - self.construct_solvent( - solvate=self.args.il_solv, - ion_charge=self.args.match_charge["tot"], - solvate_add_func=self.solvate_clay_sheets, - ion_add_func=self.add_il_ions, - solvent_remove_func=self.remove_il_solv, - solvent_rename_func=self.rename_il_solv, - il_rename_func=self.rename_il, - backup=self.args.backup, - ions=True, - solvent=False, - ) - @property def extended_box(self) -> bool: """ @@ -176,10 +144,7 @@ def construct_solvent( ion_add_func: Callable[[], Any], solvent_remove_func: Callable[[], Any], solvent_rename_func: Optional[Callable[[], Any]] = None, - il_rename_func: Optional[Callable[[], Any]] = None, backup: bool = False, - solvent=True, - ions=True, ) -> None: """Construct solvent workflow. :param solvate: Whether to solvate the clay stack. @@ -200,51 +165,26 @@ def construct_solvent( if not solvate and ion_charge == 0: pass elif solvate or ion_charge != 0: - if solvent: - solvate_add_func(backup=backup) - if ion_charge != 0 and ions: + solvate_add_func(backup=backup) + if ion_charge != 0: ion_add_func() if not solvate: solvent_remove_func() - if ion_charge == 0 and solvent and solvate: - solvent_rename_func() - elif ( - ion_charge != 0 - and ions - and solvate - and il_rename_func is not None - ): - il_rename_func() + elif solvent_rename_func: + solvent_rename_func() - def rename_solv(self, solv: Union["il", "il_solv"]) -> None: + def rename_il_solv(self) -> None: """Rename interlayer solvent residues from 'SOl' to 'iSL'. :return: None""" - gro_file = getattr(self, solv) - il_u: Universe = Universe(str(gro_file)) + il_u: Universe = Universe(str(self.il_solv)) il_resnames: NDArray = il_u.residues.resnames il_resnames: list = list( map(lambda resname: re.sub("SOL", "iSL", resname), il_resnames) ) il_u.residues.resnames: NDArray = il_resnames - - gro_file.universe: Universe = il_u - gro_file.write(topology=self.top) - setattr(self, solv, gro_file) - - rename_il_solv = partialmethod(rename_solv, solv="il_solv") - rename_il = partialmethod(rename_solv, solv="il") - # def rename_il_solv(self) -> None: - # """Rename interlayer solvent residues from 'SOl' to 'iSL'. - # :return: None""" - # il_u: Universe = Universe(str(self.il_solv)) - # il_resnames: NDArray = il_u.residues.resnames - # il_resnames: list = list( - # map(lambda resname: re.sub("SOL", "iSL", resname), il_resnames) - # ) - # il_u.residues.resnames: NDArray = il_resnames - # self.il_solv.universe: Universe = il_u - # self.il_solv.write(topology=self.top) - # self.il_solv = self.il_solv + self.il_solv.universe: Universe = il_u + self.il_solv.write(topology=self.top) + self.il_solv = self.il_solv def run_em( self, @@ -273,7 +213,7 @@ def run_em( crdin=self.stack, topin=self.stack.top, odir=self.args.outpath, - outname=f"{self.stack.stem.strip('_em')}_em", + outname=f"{self.stack.stem}_em", gmx_commands=self.gmx_commands, freeze_grps=freeze_grps, freeze_dims=freeze_dims, @@ -303,18 +243,12 @@ def run_em( backups.append( backup_files(new_filename=em_path / file.name) ) - new_file = em_path / file.name - try: - shutil.copy2(file, new_file) - except shutil.SameFileError: - pass - else: - file.unlink(missing_ok=True) - file = new_file + shutil.move(file, em_path / file.name) + file = em_path / file.name if file.suffix == ".gro": self.stack = file logger.finfo( - f"Writing final output from energy minimisation to {str(file.parent)!r}:" + f"Wrote final output from energy minimisation to {str(file.parent)!r}:" ) em_files.append(file.name) if backups: @@ -335,7 +269,7 @@ def conclude(self): add_resnum(crdin=self.stack, crdout=self.stack) self.__tmp_outpath.cleanup() logger.debug( - f"Writing final coordinates and topology to {self.stack.name!r} and {self.stack.top.name!r}" + f"Wrote final coordinates and topology to {self.stack.name!r} and {self.stack.top.name!r}" ) logger.set_file_name(final="builder") logger.finfo( @@ -343,15 +277,15 @@ def conclude(self): ) logger.info(get_header(f"{self.args.name} model setup complete")) - def remove_il_solv(self) -> None: + def remove_il_solv(self, min_height=1.0) -> None: """Remove interlayer solvent if interlayer needs to have ions but no solvent. - :return: None""" + :return None""" logger.finfo("Removing interlayer solvent", initial_linebreak=True) - il_u: Universe = self.il.universe # Universe(str(self.il_solv)) + il_u: Universe = Universe(str(self.il_solv)) il_atoms: AtomGroup = il_u.select_atoms("not resname SOL iSL") - self.il.universe = il_atoms - self.il.write(topology=self.top) - self.il = self.il + self.il_solv.universe = il_atoms + self.il_solv.write(topology=self.top) + self.il_solv = self.il_solv def extend_box(self, backup) -> None: """Extend simulation box to specified height. @@ -436,8 +370,8 @@ def solvate_box(self, extra=1.5, backup=False) -> None: Universe, AtomGroup, ResidueGroup ] = solv_box_u solv_box_crd.write(self.top) + self.stack: GROFile = solv_box_crd - # self.stack.universe = solv_box_u self.stack.write(self.top) logger.finfo(f"Saving solvated box as {self.stack.stem!r}\n") else: @@ -445,9 +379,6 @@ def solvate_box(self, extra=1.5, backup=False) -> None: @cached_property def __ion_sel_str(self) -> str: - """String of ion residue names. - :return: String of ion residue names. - :rtype: str""" return " ".join(self.args.ff["ions"]["atomtypes"].df["at-type"]) def remove_bulk_ions(self): @@ -565,7 +496,7 @@ def add_bulk_ions(self, backup=False) -> None: self.stack.reset_universe() self.stack.write(self.top) excess_charge = int(self.args.il_ions.clay_charge + ion_charge) - logger.finfo(f"Neutralising charge:") + logger.finfo(f"\tNeutralising charge:") if excess_charge != 0: neutral_bulk_ions = InterlayerIons( excess_charge, @@ -587,13 +518,11 @@ def add_bulk_ions(self, backup=False) -> None: logger.debug( f"after n_atoms: {self.stack.universe.atoms.n_atoms}" ) - logger.finfo( - f"Added {n_ions} {ion} ions to bulk", indent="\t" - ) + logger.finfo(f"\t\tAdded {n_ions} {ion} ions to bulk") self.stack.reset_universe() self.stack.write(self.top) logger.debug(f"n_atoms: {self.stack.universe.atoms.n_atoms}") - logger.finfo(f"Replaced {replaced} SOL molecules", indent="\t") + logger.finfo(f"\t\tReplaced {replaced} SOL molecules") logger.finfo( f"Saving solvated box with ions as {self.stack.stem!r}" ) @@ -605,18 +534,19 @@ def add_bulk_ions(self, backup=False) -> None: logger.finfo("\tSkipping bulk ion addition.") def stack_sheets(self, extra=2.0, backup=False) -> None: - """Stack clay sheets. - :param extra: Offset for stacking. - :type extra: float - :param backup: Whether to back up existing files. - :type backup: bool - :return: None""" try: il_crds: GROFile = self.il_solv il_u: Universe = il_crds.universe - - il_u = self.unwrap_il_solv(il_u) - self.il_solv.universe = il_u + if ( + "SOL" in il_u.residues.resnames + or "iSL" in il_u.residues.resnames + ): + for residue in il_u.residues: + if residue.resname in ["SOL", "iSL"]: + residue.atoms.guess_bonds() + assert len(residue.atoms.bonds) == 2 + sol = il_u.select_atoms("resname iSL SOL") + sol.positions = sol.unwrap(compound="residues") il_solv = True except AttributeError: il_solv = False @@ -632,9 +562,7 @@ def stack_sheets(self, extra=2.0, backup=False) -> None: sheet_u = self.sheet.universe.copy() sheet_u.dimensions[2] = sheet_u.dimensions[2] + extra if il_solv is not False: - self.get_il_ions(sheet_id=sheet_id) - il_u_copy = self.il.universe.copy() - il_u_copy = self.unwrap_il_solv(il_u_copy) + il_u_copy = il_u.copy() il_ions = il_u_copy.select_atoms("not resname SOL iSL") il_ions.positions = np.roll(il_ions.positions, 3, axis=0) if sheet_id == self.args.n_sheets - 1: @@ -669,46 +597,15 @@ def stack_sheets(self, extra=2.0, backup=False) -> None: backup_files(self.args.outpath / crdout.top.name) crdout.universe: Universe = combined logger.finfo( - kwd_str=f"Clay stack height: ", + kwd_str=f"\tClay stack height: ", message=f"{combined.dimensions[2]:2.2f} {ANGSTROM}", - initial_linebreak=True, ) crdout.write(self.top) add_resnum(crdin=crdout, crdout=crdout) self.stack: GROFile = crdout - logger.finfo(f"Saving sheet stack as {self.stack.stem!r}\n") - - def unwrap_il_solv(self, universe: Universe) -> Universe: - """Unwrap interlayer solvent. - :param universe: Universe to unwrap. - :type universe: Universe - :return: Universe with unwrapped interlayer solvent. - :rtype: Universe""" - if ( - "SOL" in universe.residues.resnames - or "iSL" in universe.residues.resnames - ): - for residue in universe.residues: - if residue.resname in ["SOL", "iSL"]: - residue.atoms.guess_bonds() - if ( - len(residue.atoms.bonds) not in [2, 3] - or residue.atoms.n_atoms != 3 - ): - logger.error( - f"Found number of bonds {len(residue.atoms.bonds)} < 2" - ) - sys.exit(1) - sol = universe.select_atoms("resname iSL SOL") - sol.positions = sol.unwrap(compound="residues") - return universe + logger.finfo(f"Saved sheet stack as {self.stack.stem!r}\n") def __path_getter(self, property_name) -> GROFile: - """Get path to file. - :param property_name: Name of property. - :type property_name: str - :return: Path to file. - :rtype: GROFile""" path = getattr(self, f"__{property_name}") if path is not None: return path @@ -805,97 +702,46 @@ def get_filename( @property def il_solv(self) -> GROFile: - """Interlayer solvent GRO filename. - :return: Interlayer solvent GRO filename. - :rtype: GROFile""" - return self.__path_getter("il_solv") @il_solv.setter def il_solv(self, il_solv: Union[Path, str, GROFile]) -> None: - """Set interlayer solvent GRO filename. - :param il_solv: Interlayer solvent GRO filename. - :type il_solv: Union[Path, str, GROFile] - :return: None""" self.__path_setter_copy("il_solv", il_solv) - @property - def il(self) -> GROFile: - """Interlayer GRO filename. - :return: Interlayer GRO filename. - :rtype: GROFile""" - return self.__path_getter("il") - - @il.setter - def il(self, il: Union[Path, str, GROFile]) -> None: - """Set interlayer GRO filename. - :param il: Interlayer GRO filename. - :type il: Union[Path, str, GROFile] - :return: None""" - self.__path_setter_copy("il", il) - def __path_setter_copy( self, property_name: str, file: Union[Path, str, GROFile], backup=False ) -> None: - """Set path to file. - :param property_name: Name of property. - :type property_name: str - :param file: Path to file. - :type file: Union[Path, str, GROFile] - :param backup: Whether to back up existing files. - :type backup: bool - :return: None""" path: GROFile = getattr(self, property_name, None) - if file is None: + if path is None: path = file - else: - file = GROFile(Path(file).with_suffix(".gro")) - if path is None: - path = file - elif file.is_file() and path.is_file(): - if file.newer(path): - path = file - elif file.is_file(): - path = file - # path already set, copy to new path if path is not None: - new_path = GROFile( - self.args.outpath / file.with_suffix(".gro").name + shutil.copy(path, self.args.outpath / path.name) + logger.debug( + f"\nResetting {property_name}\nCopied {path.name} to {self.args.outpath.name}" ) try: - shutil.copy(path, new_path) - logger.debug( - f"\nResetting {property_name}\nCopied {path.name} to {new_path.parent.name}\n" - ) - except shutil.SameFileError: - pass - try: - shutil.copy(path.top, new_path.top) + shutil.copy(path.top, self.args.outpath / path.top.name) except FileNotFoundError: - GROFile(new_path).write(topology=self.top) - except shutil.SameFileError: - pass + path.write(topology=self.top) + shutil.copy(path.top, self.args.outpath / path.top.name) finally: logger.debug( - f"Copied {path.top.name} to {new_path.parent.name}\n" - ) - path = new_path - path.description = f"{path.stem.split('_')[0]} " + " ".join( - property_name.split("_") + f"Copied {path.top.name} to {self.args.outpath.name}\n" ) - setattr(self, f"__{property_name}", path) + file = FileFactory(Path(file).with_suffix(".gro")) + file.description = f"{file.stem.split('_')[0]} " + " ".join( + property_name.split("_") + ) + setattr(self, f"__{property_name}", file) def add_il_ions(self) -> None: - """Add interlayer ions. - :return: None""" logger.finfo("Adding interlayer ions:", initial_linebreak=True) infile: GROFile = self.il_solv - add_resnum(crdin=infile, crdout=infile) with tempfile.NamedTemporaryFile( suffix=self.il_solv.suffix ) as temp_outfile: temp_gro: GROFile = GROFile(temp_outfile.name) - shutil.copy2(infile, temp_gro) + shutil.copy(infile, temp_gro) dr: NDArray = self.sheet.dimensions[:3] / 10 dr[-1] *= 0.4 if isinstance(self.args.n_il_ions, dict): @@ -953,42 +799,16 @@ def add_il_ions(self) -> None: f"Number of inserted molecules ({replace_check}) does not match target number " f"({n_ions})!" ) - # if sheet_num is not None: - # numstr = f"_{sheet_num}" - # else: - # numstr = "" - il = self.get_filename(f"interlayer_ions", suffix=".gro") - il.universe: Universe = temp_gro.universe - il.write(topology=self.top) - self.il: GROFile = il + infile.universe: Universe = temp_gro.universe + infile.write(topology=self.top) + self.il_solv: GROFile = infile def center_clay_in_box(self) -> None: - """Center clay in box. - :return: None""" center_clay(self.stack, self.stack, uc_name=self.args.uc_stem) self.stack.reset_universe() class Sheet: - """Clay sheet class. - :param uc_data: Unit cell data. - :type uc_data: UCData - :param uc_ids: Unit cell IDs. - :type uc_ids: List[int] - :param uc_numbers: Unit cell numbers. - :type uc_numbers: List[int] - :param x_cells: Number of unit cells in x-direction. - :type x_cells: int - :param y_cells: Number of unit cells in y-direction. - :type y_cells: int - :param fstem: Filestem. - :type fstem: str - :param outpath: Output path. - :type outpath: Path - :param n_sheet: Sheet number. - :type n_sheet: int - :return: None""" - def __init__( self, uc_data: UCData, @@ -999,12 +819,9 @@ def __init__( fstem: str, outpath: Path, n_sheet: int = None, - debug: bool = False, ): - self.debug = debug self.uc_data: UCData = uc_data self.uc_ids: list = uc_ids - self._uc_charges: list = uc_data.tot_charge[uc_ids] self.uc_numbers: list = uc_numbers self.dimensions: NDArray = self.uc_data.dimensions[:3] * [ x_cells, @@ -1018,21 +835,12 @@ def __init__( self.__n_sheet = None self.n_sheet = n_sheet self.__random = None - self._res_n_atoms = None def __adjust_z_to_bbox(self): - """Adjust z-dimension to bounding box. - :return: None""" u_file = self.filename - u = self.filename.universe + u = u_file.universe u.atoms.translate([0, 0, self.uc_data.bbox_z_shift]) - triclinic_dims = triclinic_vectors(u.dimensions) - triclinic_dims[2, 2] = self.uc_data.bbox_height - new_dims = u.dimensions - new_dims[2] = triclinic_box(*triclinic_dims)[ - 2 - ] # self.uc_data.bbox_height - u.dimensions = new_dims + u.dimensions[2] = self.uc_data.bbox_height u_file.universe = u u_file.write() @@ -1043,9 +851,6 @@ def get_filename(self, suffix: str) -> Union[GROFile, TOPFile]: @property def n_sheet(self) -> Union[int, None]: - """Sheet number. - :return: Sheet number. - :rtype: Union[int, None]""" if self.__n_sheet is not None: return self.__n_sheet else: @@ -1053,10 +858,6 @@ def n_sheet(self) -> Union[int, None]: @n_sheet.setter def n_sheet(self, n_sheet: int): - """Set sheet number. - :param n_sheet: Sheet number. - :type n_sheet: int - :return: None""" if type(n_sheet) == int: self.__n_sheet: int = n_sheet self.__random = np.random.default_rng(n_sheet) @@ -1068,9 +869,6 @@ def n_sheet(self, n_sheet: int): @property def random_generator(self) -> Union[None, np.random._generator.Generator]: - """Random number generator. - :return: Random number generator. - :rtype: Union[None, np.random._generator.Generator]""" if self.__random is not None: return self.__random else: @@ -1078,30 +876,14 @@ def random_generator(self) -> Union[None, np.random._generator.Generator]: @property def uc_array(self) -> NDArray: - """Unit cell array. - :return: Unit cell index array. - :rtype: NDArray""" uc_array: NDArray = np.repeat(self.uc_ids, self.uc_numbers) return sorted(uc_array) - @property - def uc_charges(self) -> NDArray: - uc_charges = self._uc_charges[self.uc_array] - return uc_charges - @property def filename(self) -> GROFile: - """Sheet filename. - :return: Sheet filename. - :rtype: GROFile""" return self.get_filename(suffix=".gro") - def write_gro(self, backup: bool = False) -> None: - """Write sheet coordinates. - :param backup: Whether to back up existing files. - :type backup: bool, default=False - :return: None""" - + def write_gro(self, backup=False) -> None: filename: GROFile = self.filename filename.description = ( f'{self.filename.stem.split("_")[0]} sheet {self.n_sheet}' @@ -1112,16 +894,12 @@ def write_gro(self, backup: bool = False) -> None: ) backup_files(filename) gro_df: pd.DataFrame = self.uc_data.gro_df - uc_array = False - while uc_array is False: - uc_array = self.get_uc_sheet_array() - logger.finfo(f"Unit cell arrangement in sheet {self.n_sheet}:") - for line in uc_array: - logger.finfo(" ".join(map(str, line)), indent="\t") + uc_array = self.uc_array.copy() + self.random_generator.shuffle(uc_array) sheet_df = pd.concat( [ gro_df.filter(regex=f"[A-Z]([A-Z]|[0-9]){uc_id}", axis=0) - for uc_id in uc_array.flatten(order="C") + for uc_id in uc_array ] ) sheet_df.reset_index(["atom-id"], inplace=True) @@ -1149,497 +927,57 @@ def write_gro(self, backup: bool = False) -> None: ) ) grofile.write(f"{self.format_dimensions(self.dimensions / 10)}\n") - add_resnum( - crdin=filename, crdout=filename, res_n_atoms=self.res_n_atoms + add_resnum(crdin=filename, crdout=filename) + uc_array = self.uc_array.copy() + self.random_generator.shuffle(uc_array) + uc_n_atoms: NDArray = ( + np.array([self.uc_data.n_atoms[uc_id] for uc_id in uc_array]) + .reshape(self.x_cells, self.y_cells) + .astype(np.int32) ) - uc_n_atoms: NDArray = np.array( - [self.uc_data.n_atoms[uc_id] for uc_id in uc_array] - ).astype(np.int32) - y_repeats: Callable = lambda n_atoms: self._cells_shift( - n_atoms=n_atoms, n_cells=self.y_cells, axis=1 + x_repeats: Callable = lambda n_atoms: self.__cells_shift( + n_atoms=n_atoms, n_cells=self.x_cells ) - x_repeats: Callable = lambda n_atoms: self._cells_shift( - n_atoms=n_atoms, n_cells=self.x_cells, axis=1 - ) - y_pos_shift: NDArray = np.ravel( - np.apply_along_axis(y_repeats, arr=uc_n_atoms, axis=1), order="C" + y_repeats: Callable = lambda n_atoms: self.__cells_shift( + n_atoms=n_atoms, n_cells=self.y_cells ) x_pos_shift: NDArray = np.ravel( - np.apply_along_axis(x_repeats, arr=uc_n_atoms, axis=0), order="C" - ) - new_universe = filename.universe - new_positions: NDArray = new_universe.atoms.positions - new_positions[:, 0] += ( - triclinic_vectors(self.uc_dimensions)[0, 0] * x_pos_shift + np.apply_along_axis(x_repeats, arr=uc_n_atoms, axis=0), order="F" ) - new_positions[:, 1] += ( - triclinic_vectors(self.uc_dimensions)[1, 1] * y_pos_shift + y_pos_shift: NDArray = np.ravel( + np.apply_along_axis(y_repeats, arr=uc_n_atoms, axis=1), order="F" ) + new_positions: NDArray = filename.universe.atoms.positions + new_positions[:, 0] += self.uc_dimensions[0] * x_pos_shift + new_positions[:, 1] += self.uc_dimensions[1] * y_pos_shift + new_universe = filename.universe new_universe.atoms.positions = new_positions - logger.finfo( - f"Writing sheet {self.n_sheet} to {filename.name}", - initial_linebreak=True, - ) + logger.finfo(f"Writing sheet {self.n_sheet} to {filename.name}") filename.universe = new_universe filename.write() self.__adjust_z_to_bbox() - if np.any(filename.universe.dimensions[3:5] != 90): - self.shift_sheet() - - def get_charge_groups(self) -> Tuple[int, NDArray]: - for charge_group in ( - self.uc_charges.sort_values( - ascending=bool(np.min(self.uc_charges)) - ) - .round(0) - .unique() - ): - uc_array = self.uc_charges[ - self.uc_charges.round(0) == charge_group - ].index.values - # self.random_generator.shuffle(uc_array) - n_ucs: NDArray = len(uc_array) - if n_ucs != 0: - yield charge_group, n_ucs, uc_array - - def get_uc_sheet_array(self): - max_dict = {self.x_cells: 0, self.y_cells: 1} - max_ax_len = max(max_dict.keys()) - other_ax_len = min(max_dict.keys()) - remaining_add = {} - uc_ids = np.empty((max_ax_len, other_ax_len), dtype=object) - prev_id = {} - idxs_mask = np.full((self.x_cells, self.y_cells), fill_value=np.NaN) - remainder_choices = np.arange(max_ax_len) - self.random_generator.shuffle(remainder_choices) - lines = {} - if self.debug: - symbols = np.array(["x", "o", "+", "#", "-", "*"]) - symbols = itertools.cycle(symbols) - symbol_arr = np.full((self.x_cells, self.y_cells), fill_value=" ") - symbol_dict = {} - for charge_group_id, ( - charge, - charge_group_n_ucs, - charge_group, - ) in enumerate(self.get_charge_groups()): - if self.debug: - symbol = next(symbols) - symbol_dict[symbol] = charge - uc_array = charge_group.copy() - self.random_generator.shuffle(uc_array) - remaining_add[charge_group_id] = 0 - n_per_line = charge_group_n_ucs // max_ax_len - per_line_remainder = charge_group_n_ucs % max_ax_len - n_per_col = charge_group_n_ucs // other_ax_len - per_col_remainder = charge_group_n_ucs % other_ax_len - # per_diag_col_remainder = charge_group_n_ucs % (other_ax_len) - # per_opp_diag_col_remainder = charge_group_n_ucs % (other_ax_len) - lines[charge_group_id], remainder_choices = np.split( - remainder_choices, [per_line_remainder] - ) - prev = np.array([]) - for axis_id in range(max_ax_len): - if charge_group_id == 0: - prev_id[axis_id] = 0 - n_add_ucs = n_per_line - n_col_ucs = n_per_col - if axis_id in lines[charge_group_id]: - n_add_ucs += 1 - if n_add_ucs == 0: - prev = np.array([]) - continue - free = np.isnan(idxs_mask[axis_id]) - occ_cols = np.select([idxs_mask == charge], [1], 0) - occ_counts = np.sum(occ_cols, axis=0) - diag_counts = np.sum( - np.array( - [ - *np.fromiter( - self.get_all_diagonals(occ_cols), - dtype=np.ndarray, - ) - ] - ), - axis=1, - ) - opposite_diag_counts = np.flip( - np.sum( - np.array( - [ - *np.fromiter( - self.get_all_diagonals( - np.flip(occ_cols, axis=1) - ), - dtype=np.ndarray, - ) - ] - ), - axis=1, - ) - ) - idx_choices = None - counts = np.array( - [ - np.roll(diag_counts, axis_id), - np.roll(opposite_diag_counts, -axis_id), - occ_counts, - ] - ) - combined_counts = np.max( - [ - np.roll(diag_counts, axis_id), - np.roll(opposite_diag_counts, -axis_id), - occ_counts, - ], - axis=0, - ) - free_cols = np.logical_and( - free, - combined_counts < n_col_ucs + min(1, per_col_remainder), - ) - init_i = np.array([0, 0, 0]) - if free_cols[free_cols].size <= n_add_ucs: - free_cols = np.logical_and( - free, - combined_counts - < n_col_ucs + max(1, per_col_remainder), - ) - while np.all(init_i < per_col_remainder + n_per_col) and ( - idx_choices is None - or (idx_choices.flatten().size < n_add_ucs) - ): - allowed_cols = free_cols.copy() - idx_choices = None - occ_devs = np.std(counts, axis=1) - order = np.argsort(occ_devs)[::-1] - if self.debug: - logger.finfo("Occupancy deviations:") - pm = "\u00B1" - logdict = { - 0: "right diagonal", - 1: "left diagonal", - 2: "columns", - } - logstr = list( - map( - lambda x, y, z: f"\t{logdict[x]:15}: {y:.1f} {pm} {z:.1f}", - order, - np.mean(counts, axis=1), - occ_devs, - ) - ) - logger.finfo("\n".join(logstr)) - for occ_id in order: # self.random_generator.choice( - # [0, 1, 2], 3, replace=False - # ): - ( - idx_choices, - allowed_cols, - init_i[occ_id], - ) = self.get_idxs( - init_i[occ_id], - n_col_ucs, - n_add_ucs, - counts[occ_id], - free_cols, - intersect_idxs=idx_choices, - intersect_allowed=allowed_cols, - remainder=per_col_remainder, - ) - if free[free].flatten().size == n_add_ucs: - idx_choices = np.argwhere(free).flatten() - if ( - idx_choices.flatten().size == prev.flatten().size - and np.equal( - idx_choices.flatten(), prev.flatten() - ).all() - and idx_choices.flatten().size - != free_cols[free_cols].flatten().size - ): - continue - elif idx_choices.flatten().size >= n_add_ucs: - if self.debug: - logger.finfo(f"Row {axis_id}:", indent="\t") - logger.finfo( - f"Adding {n_add_ucs} from {idx_choices.flatten()}", - indent="\t\t", - ) - break - else: - return False - if ( - idx_choices is None - or idx_choices.flatten().size < n_add_ucs - ): - return False - # if - continuous_choices = idx_choices[ - [ - *( - idx_choices[:-1] + 1 - == np.roll(idx_choices, -1)[:-1] - ), - *( - idx_choices[-1:] - 1 - == np.roll(idx_choices, 1)[-1:] - ), - ] - ] - if n_add_ucs <= continuous_choices.size // 2 and n_add_ucs > 1: - p = np.zeros_like(idx_choices, dtype=np.float_) - start_idx = self.random_generator.choice( - [0, 1], 1, replace=False - )[0] - p[np.sort(continuous_choices)[start_idx::2]] = 1 - if p[0] == 1 and p[-1] == 1: - p[ - self.random_generator.choice( - [0, -1], 1, replace=False - )[0] - ] = 0 - p = np.divide(p, np.sum(p), where=p != 0) - else: - p = np.full_like( - idx_choices, - np.divide(1, idx_choices.size), - dtype=np.float_, - ) - idx_sel = None - if idx_choices.size == n_add_ucs: - idx_sel = idx_choices - else: - while idx_sel is None or ( - idx_sel.size == prev.size - and np.equal(np.sort(idx_sel), prev).all() - and free_cols[free_cols].size != idx_sel.size - ): - idx_sel = self.random_generator.choice( - idx_choices.flatten(), - n_add_ucs, - replace=False, - p=p, - ) - if idx_sel.size == idx_choices.size: - idx_sel = idx_choices - if self.debug: - logger.finfo(f"Selected {idx_sel}", indent="\t") - idxs_mask[axis_id, idx_sel] = charge - uc_ids[axis_id, idx_sel], uc_array = np.split( - uc_array, [n_add_ucs] - ) - if self.debug: - symbol_arr[axis_id, idx_sel] = symbol - if idx_sel.size != 0: - prev = np.sort(idx_sel) - if max_dict[max_ax_len] == 1: - uc_ids = uc_ids.T - if self.debug: - logger.finfo("Added charges:") - for k, v in symbol_dict.items(): - logger.finfo( - kwd_str=f"{k}: ", message=f"{v:2.1f}", indent="\t" - ) - logger.finfo("Final symbol matrix:") - for line in symbol_arr: - logger.finfo(" ".join(line), indent="\t") - return uc_ids - - def get_all_diagonals(self, arr): - x_dim, y_dim = arr.shape - arr_p = np.pad(arr, ((0, 0), (0, x_dim)), mode="wrap") - for d in range(y_dim): - yield np.diagonal(arr_p, offset=d) - - def get_weights( - self, - idxs_mask, - axis_id, - idx_choices, - n_ucs, - charge_group_id=0, - all_same=False, - ): - arr = np.abs(idxs_mask[axis_id - 1, :]) - idx_choices = idx_choices.astype(int) - if ( - (axis_id == 0 and charge_group_id == 0) - or n_ucs == len(idx_choices) - or all_same - ): - p = np.ones_like(arr, dtype=np.float_) - if n_ucs != len(idx_choices) and not all_same: - start_id = int(self.random_generator.choice([0, 1], 1)) - p[start_id::2] -= 0.75 - else: - p = np.divide(1, arr, where=arr > 0, out=np.full_like(arr, 1.5)) - p = np.ravel(np.where(p < 0, 0, p)[idx_choices]) - if n_ucs != len(idx_choices) and not all_same: - for pi in range(len(p)): - if p[pi] == np.roll(p, 1)[pi]: - p[pi] -= ( - 0.75 * p[pi] - ) # np.divide(0.5, p[pi], where=p[pi] > 0, out=np.full_like(p[pi], 0)) - return np.divide(p, np.sum(p)) - @staticmethod - def choose_idx( - occ_counts, - max_n_per_col, - free_cols, - diag_axis_id=None, - n_remainder=0, - min_length=0, - ): - # if diag_axis_id is not None: - # occ_counts = np.roll(occ_counts, diag_axis_id) - allowed_cols = occ_counts < max_n_per_col - idx_choices = np.argwhere( - np.logical_and(free_cols.flatten(), allowed_cols.flatten()) - ).flatten() - if n_remainder > 0: - extra = 0 - while len(idx_choices) < min_length and extra <= n_remainder: - add_allowed = occ_counts <= max_n_per_col + extra - if len(add_allowed[add_allowed == True].flatten()) != 0: - add_idxs = np.argwhere( - np.logical_and( - free_cols.flatten(), add_allowed.flatten() - ) - ).flatten() - add_idxs = np.random.choice( - add_idxs, - min(n_remainder, len(add_idxs)), - replace=False, - ) - idx_choices = np.union1d(idx_choices, add_idxs) - extra += 1 - return idx_choices, allowed_cols - - def get_idxs( - self, - init_i: int, - per_col_ucs: int, - per_line_ucs: int, - occ_counts, - free_cols, - intersect_idxs=None, - intersect_allowed=None, - remainder=0, - ): - n_remaining = 0 - for i in range(init_i, per_col_ucs + remainder + 1): - if i == per_col_ucs: - n_remaining = remainder - new_idx_choices, allowed_cols = self.choose_idx( - occ_counts, - max_n_per_col=i, - free_cols=free_cols, - n_remainder=n_remaining, - min_length=per_line_ucs, - ) - if intersect_idxs is not None: - idx_choices = np.intersect1d( - new_idx_choices.flatten(), intersect_idxs.flatten() - ) - else: - idx_choices = new_idx_choices - if intersect_allowed is not None: - allowed_cols = np.where( - intersect_allowed == allowed_cols, intersect_allowed, False - ) - if len(idx_choices.flatten()) < per_line_ucs: - init_i = i - continue - else: - return ( - idx_choices.flatten(), - allowed_cols, - min(i, np.sort(occ_counts)[-per_line_ucs]), - ) - return ( - idx_choices.flatten(), - allowed_cols, - min(init_i, np.sort(occ_counts)[-per_line_ucs]), - ) - - def shift_sheet(self): - u = self.filename.universe - u.atoms.translate( - np.array( - [ - u.dimensions[0] * math.sin(u.dimensions[4]), - u.dimensions[1] * math.sin(u.dimensions[5]), - 0, - ] - ) - * self.n_sheet - ) - self.filename.universe = u - self.filename.write() - - @property - def res_n_atoms(self) -> pd.Series: - if self._res_n_atoms is None: - self._res_n_atoms = self.get_system_n_atoms() - return self._res_n_atoms - - @res_n_atoms.setter - def res_n_atoms(self) -> pd.Series: - self._res_n_atoms = self.get_system_n_atoms() - - def get_system_n_atoms(self) -> pd.Series: - return get_system_n_atoms(crds=self.universe, write=False) - - def _cells_shift( - self, n_cells: int, n_atoms: int, axis: Literal[0, 1] = 1 - ) -> NDArray: - """Get shift for unit cells in sheet. - :param n_cells: Number of cells. - :type n_cells: int - :param n_atoms: Number of atoms. - :type n_atoms: int - :return: Shift. - :rtype: NDArray""" + def __cells_shift(self, n_cells: int, n_atoms: int) -> NDArray: shift: NDArray = np.atleast_2d(np.arange(n_cells)).repeat( - n_atoms, axis=axis + n_atoms, axis=1 ) return shift @staticmethod def format_dimensions(dimensions: NDArray) -> str: - """Format dimension string for GRO file. - :param dimensions: Dimensions. - :type dimensions: NDArray - :return: Formatted dimensions. - :rtype: str""" return "".join([f"{dimension:12.4f}" for dimension in dimensions]) @cached_property def uc_dimensions(self) -> NDArray: - """Unit cell dimensions. - :return: Unit cell dimensions. - :rtype: NDArray""" - return self.uc_data.dimensions @property def universe(self) -> Universe: - """Sheet universe. - :return: Sheet universe. - :rtype: Universe""" - - return ( - self.filename.universe - ) # Universe(str(self.get_filename(suffix=".gro"))) + return Universe(str(self.get_filename(suffix=".gro"))) # TODO: add n_atoms and uc data to match data def backup(self, filename: Path) -> None: - """Backup files. - :param filename: Filename. - :type filename: Path - :return: None""" sheets_backup: Path = filename.with_suffix(f"{filename.suffix}.1") backups = filename.parent.glob(f"*.{filename.suffix}.*") for backup in reversed(list(backups)): @@ -1652,23 +990,6 @@ def backup(self, filename: Path) -> None: class Solvent: - """Solvent class. - :param x_dim: X-dimension. - :type x_dim: Optional[Union[int, float]] - :param y_dim: Y-dimension. - :type y_dim: Optional[Union[int, float]] - :param z_dim: Z-dimension. - :type z_dim: Optional[Union[int, float]] - :param n_mols: Number of molecules. - :type n_mols: Optional[Union[int]] - :param n_ions: Number of ions. - :type n_ions: Optional[Union[int]] - :param z_padding: Z-padding. - :type z_padding: float - :param min_height: Minimum height. - :type min_height: float - :return: None""" - solv_density = 1000e-27 # g/L 1L = 10E27 A^3 mw_sol = 18 @@ -1709,24 +1030,15 @@ def __init__( @property def z_dim(self) -> float: - """Z-dimension. - :return: Z-dimension. - :rtype: float""" return self._z_dim + self._z_padding @property def universe(self) -> Universe: - """Solvent universe. - :return: Universe. - :rtype: Universe""" universe = getattr(self, "__universe", None) return universe @property def topology(self) -> TopologyConstructor: - """Solvent topology. - :return: Topology. - :rtype: TopologyConstructor""" top = getattr(self, "__top", None) return top @@ -1737,10 +1049,6 @@ def __str__(self) -> str: return self.__repr__() def get_solvent_sheet_height(self, mols_sol: int) -> float: - """Get solvent sheet height from number of solvent molecules.. - :param mols_sol: Number of solvent molecules. - :type mols_sol: int - """ z_dim = (self.mw_sol * mols_sol) / ( constants["N_Avogadro"] * self.x_dim @@ -1750,11 +1058,6 @@ def get_solvent_sheet_height(self, mols_sol: int) -> float: return z_dim def get_sheet_solvent_mols(self, z_dim: Union[float, int]) -> int: - """Get number of solvent molecules from solvent sheet height. - :param z_dim: Solvent sheet height. - :type z_dim: Union[float, int] - """ - mols_sol = ( z_dim * constants["N_Avogadro"] @@ -1818,9 +1121,7 @@ def write( else: break - logger.debug( - f"Saving solvent sheet as {spc_gro.stem!r}", initial_linebreak=True - ) + logger.debug(f"Saving solvent sheet as {spc_gro.stem!r}") self.__universe: Universe = spc_gro.universe self.__top: TopologyConstructor = topology diff --git a/package/ClayCode/builder/claycomp.py b/package/ClayCode/builder/claycomp.py index 51b56204..1fcca8b3 100644 --- a/package/ClayCode/builder/claycomp.py +++ b/package/ClayCode/builder/claycomp.py @@ -20,20 +20,10 @@ wraps, ) from pathlib import PosixPath -from typing import ( - Callable, - Dict, - List, - Literal, - NoReturn, - Optional, - Tuple, - Union, -) +from typing import Dict, List, Literal, Optional, Tuple, Union import dask.array import dask.bag -import dask.dataframe as dd import numpy as np import pandas as pd import yaml @@ -41,7 +31,7 @@ from ClayCode.builder.consts import BUILDER_DATA from ClayCode.builder.utils import get_checked_input, select_input_option from ClayCode.core.classes import Dir, File, ITPFile, PathFactory, YAMLFile -from ClayCode.core.consts import LINE_LENGTH +from ClayCode.core.consts import CLAYFF_AT_TYPES, LINE_LENGTH, UCS from ClayCode.core.lib import get_ion_charges from ClayCode.core.utils import ( backup_files, @@ -49,23 +39,12 @@ get_debugheader, get_subheader, ) -from ClayCode.data.consts import CLAYFF_AT_TYPES, UCS -from MDAnalysis.lib.mdamath import triclinic_vectors from numba import njit, prange from numpy._typing import NDArray from tqdm.auto import tqdm from zarr.errors import PathNotFoundError -__all__ = [ - "TargetClayComposition", - "UCData", - "UnitCell", - "UCClayComposition", - "MatchClayComposition", - "Ions", - "InterlayerIons", - "BulkIons", -] +__all__ = ["TargetClayComposition"] logger = logging.getLogger(__name__) @@ -80,7 +59,7 @@ def idx(self) -> str: """Unit cell index :return: unit cell index :rtype: str""" - return self.stem[-3:] + return self.stem[2:] @property def clay_type(self) -> str: @@ -118,9 +97,7 @@ class UCData(Dir): _suffices = [".gro", ".itp"] _sheet_grouper = pd.Grouper(level="sheet", sort=False) - def __init__( - self, path: Dir, uc_stem=None, ff=None, write: bool = True, reset=False - ): + def __init__(self, path: Dir, uc_stem=None, ff=None): """Initialize UCData object :param path: path to unit cell data directory :type path: Dir @@ -131,18 +108,17 @@ def __init__( from ClayCode.core.classes import ForceField if uc_stem is None: - self.uc_stem = self.itp_filelist[0].stem[:-3] + self.uc_stem = self.itp_filelist[0].stem[:-2] else: self.uc_stem: str = uc_stem logger.info(get_subheader("Getting unit cell data")) self.ff: ForceField = ForceField(ff) - self.__uc_idxs: list = list(map(lambda x: str(x[-3:]), self.available)) + self.__uc_idxs: list = list(map(lambda x: str(x[-2:]), self.available)) self.uc_idxs = self.__uc_idxs.copy() self.atomtypes: pd.DataFrame = self.ff["atomtypes"].df self._full_df = None self._df = None - if self.__get_full_df(write=write, reset=reset) is False: - self.__get_full_df(write, reset=True) + self.__get_full_df() self.__get_df() self.__atomic_charges = None self.group_id = None @@ -150,7 +126,7 @@ def __init__( self.__itp_groups = None self.__dimensions = None self.__uc_groups = None - self.get_uc_groups(write=write, reset=reset) + self.get_uc_groups() logger.finfo(f"Found {self.n_groups} {self.name!r} unit cell groups:") self.get_uc_group_base_compositions() self.idx_sel = ( @@ -189,9 +165,7 @@ def get_uc_group_base_compositions(self): ) self.__base_ucs[n_group] = self.__get_base_ucs(group_ids) - def get_uc_groups(self, write=True, reset=False): - if reset and (self.path / "uc_groups.pkl").is_file(): - os.remove(self.path / "uc_groups.pkl") + def get_uc_groups(self): box_dims = {} uc_groups = {} gro_groups = {} @@ -203,54 +177,31 @@ def get_uc_groups(self, write=True, reset=False): n_group = 0 self.__dimensions = {} self.__bbox_height = {} - extract_id = lambda file: file.stem[-3:] - if not (self.path / "uc_groups.pkl").is_file() or not write: - for uc in sorted(self.gro_filelist): - uc_dimensions = uc.universe.dimensions - bbox_height_new = np.ediff1d(uc.universe.atoms.bbox()[:, 2])[0] - dim_str = "_".join(uc_dimensions.round(3).astype(str)) - if dim_str not in box_dims.keys(): - bbox_height[n_group] = bbox_height_new - box_dims[dim_str] = n_group - uc_groups[n_group] = [extract_id(uc)] - gro_groups[n_group] = [uc] - itp_groups[n_group] = [uc.with_suffix(".itp")] - dimensions[n_group] = uc_dimensions - n_group += 1 - else: - if np.less( - bbox_height_new, bbox_height[box_dims[dim_str]] - ): - bbox_height[get_group()] = bbox_height_new - uc_groups[get_group()].append(extract_id(uc)) - gro_groups[get_group()].append(uc) - itp_groups[get_group()].append(uc.with_suffix(".itp")) - dimensions[get_group()] = uc_dimensions - self.__bbox_height = bbox_height - self.__dimensions = dimensions - self.__uc_groups = uc_groups - self.__gro_groups = gro_groups - self.__itp_groups = itp_groups - if write: - with open(self.path / "uc_groups.pkl", "wb") as f: - pkl.dump( - { - "bbox_height": bbox_height, - "dimensions": dimensions, - "uc_groups": uc_groups, - "gro_groups": gro_groups, - "itp_groups": itp_groups, - }, - f, - ) - else: - with open(self.path / "uc_groups.pkl", "rb") as f: - uc_groups = pkl.load(f) - self.__bbox_height = uc_groups["bbox_height"] - self.__dimensions = uc_groups["dimensions"] - self.__uc_groups = uc_groups["uc_groups"] - self.__gro_groups = uc_groups["gro_groups"] - self.__itp_groups = uc_groups["itp_groups"] + extract_id = lambda file: file.stem[-2:] + for uc in sorted(self.gro_filelist): + uc_dimensions = uc.universe.dimensions + bbox_height_new = np.ediff1d(uc.universe.atoms.bbox()[:, 2])[0] + dim_str = "_".join(uc_dimensions.round(3).astype(str)) + if dim_str not in box_dims.keys(): + bbox_height[n_group] = bbox_height_new + box_dims[dim_str] = n_group + uc_groups[n_group] = [extract_id(uc)] + gro_groups[n_group] = [uc] + itp_groups[n_group] = [uc.with_suffix(".itp")] + dimensions[n_group] = uc_dimensions + n_group += 1 + else: + if np.less(bbox_height_new, bbox_height[box_dims[dim_str]]): + bbox_height[get_group()] = bbox_height_new + uc_groups[get_group()].append(extract_id(uc)) + gro_groups[get_group()].append(uc) + itp_groups[get_group()].append(uc.with_suffix(".itp")) + dimensions[get_group()] = uc_dimensions + self.__bbox_height = bbox_height + self.__dimensions = dimensions + self.__uc_groups = uc_groups + self.__gro_groups = gro_groups + self.__itp_groups = itp_groups self.__base_ucs = {} @property @@ -317,8 +268,20 @@ def _gro_df(self): gro_df.index = gro_df.index.reorder_levels(["uc-id", "atom-id"]) gro_df.sort_index(level="uc-id", inplace=True, sort_remaining=True) for gro in self.gro_filelist: - n_atoms = self.n_atoms.filter(regex=gro.stem[-3:]).values[0] - gro_df.update(gro.df.set_index("atom-id", append=True)) + n_atoms = self.n_atoms.filter(regex=gro.stem[-2:]).values[0] + gro_df.update( + pd.read_csv( + gro, + index_col=[0, 2], + skiprows=2, + header=None, + sep="\s+", + names=gro_df.columns, + nrows=n_atoms, + comment=";", + skip_blank_lines=True, + ) + ) return gro_df @property @@ -391,9 +354,7 @@ def df(self) -> pd.DataFrame: .sort_index(axis=1) ) - def __get_full_df(self, write=True, reset=False): - if reset is True and (self.path / "full_df.csv").is_file(): - os.remove(self.path / "full_df.csv") + def __get_full_df(self): idx = self.atomtypes.iloc[:, 0] cols = [*self.uc_idxs, "charge", "sheet"] self._full_df: pd.DataFrame = pd.DataFrame( @@ -405,45 +366,14 @@ def __get_full_df(self, write=True, reset=False): self.__get_df_sheet_annotations() self._full_df["sheet"].fillna("X", inplace=True) self._full_df.fillna(0, inplace=True) - # self._full_df = dd.from_pandas(self._full_df, chunksize=1000) - if not (self.path / "full_df.csv").is_file() or not write: - for uc in self.uc_list: - try: - atoms = uc["atoms"].df - self._full_df[f"{uc.idx}"].update( - atoms.value_counts("at-type") - ) - except AttributeError: - logger.finfo(f"Invalid unit cell {uc.name!r}") - for suffix in [".gro", ".itp"]: - try: - remove = select_input_option( - instance_or_manual_setup=True, - query=f"Remove invalid unit cell {uc.idx}? [y]es/[n]o (default y)\n", - options=["y", "n", ""], - result=None, - result_map={"y": True, "n": False, "": True}, - ) - if remove: - os.remove(uc.with_suffix(suffix)) - except FileNotFoundError: - pass - self._full_df.set_index("sheet", append=True, inplace=True) - self._full_df.sort_index( - inplace=True, level=1, sort_remaining=True - ) - self._full_df.index = self._full_df.index.reorder_levels( - ["sheet", "at-type"] - ) - self.check_ucs() - if write: - self._full_df.to_csv(self.path / "full_df.csv") - else: - self._full_df = pd.read_csv( - self.path / "full_df.csv", index_col=[0, 1] - ) - if len(self._full_df.columns) == len(self.itp_filelist): - return False + for uc in self.uc_list: + atoms = uc["atoms"].df + self._full_df[f"{uc.idx}"].update(atoms.value_counts("at-type")) + self._full_df.set_index("sheet", append=True, inplace=True) + self._full_df.sort_index(inplace=True, level=1, sort_remaining=True) + self._full_df.index = self._full_df.index.reorder_levels( + ["sheet", "at-type"] + ) def __get_df_sheet_annotations(self): old_index = self._full_df.index @@ -463,9 +393,6 @@ def __get_df_sheet_annotations(self): self._full_df["sheet"].update(new_index[0]) def __get_df(self): - # self._df = dd.from_pandas(self._full_df, chunksize=1000) - # self._df.reset_index('at-type', inplace=True) - # self._df.filter(regex=r"^(?![X].*)", axis=0, inplace=True) self._df = self.full_df.reset_index("at-type").filter( regex=r"^(?![X].*)", axis=0 ) @@ -490,18 +417,9 @@ def tot_charge(self) -> pd.Series: lambda x: x * self.full_df["charge"], raw=True ) total_charge = ( - charge.loc[:, self.uc_idxs].sum().astype(np.float32).round(4) + charge.loc[:, self.uc_idxs].sum().astype(np.float64).round(2) ) total_charge.name = "charge" - if total_charge.any() > 1.001: - self._full_df = self._full_df[ - total_charge[ - np.less( - 1.002, - total_charge, - ) - ] - ] return total_charge @cached_property @@ -536,15 +454,11 @@ def check(self) -> None: def available(self) -> List[ITPFile]: return self.itp_filelist.extract_fstems() - # def __str__(self): - # return f"{self.__class__.__name__}({self.name!r})" - # - # def __repr__(self): - # return f"{self.__class__.__name__}({self.name!r})" + def __str__(self): + return f"{self.__class__.__name__}({self.name!r})" - @property - def path(self) -> Dir: - return self + def __repr__(self): + return f"{self.__class__.__name__}({self.name!r})" @staticmethod def _get_occupancies(df) -> Dict[str, int]: @@ -571,7 +485,7 @@ def _get_occupancies(df) -> Dict[str, int]: return occ_dict @property - def atomic_charges(self) -> pd.Series: + def atomic_charges(self): """Get dictionary of unit cell atomic charges :return: dictionary of unit cell atomic charges :rtype: Dict[str , int]""" @@ -586,7 +500,7 @@ def _get_oxidation_numbers( df: Union[pd.DataFrame, pd.Series], tot_charge: Optional = None, sum_dict: bool = True, - ) -> Union[Dict[Union[Literal["T"], Literal["O"]], int], pd.DataFrame]: + ) -> Dict[Union[Literal["T"], Literal["O"]], int]: """Get oxidation numbers from unit cell composition and occupancies. :param occupancies: dictionary of unit cell sheet occupancies :type occupancies: Dict[Union[Literal['T'], Literal['O']], int] @@ -603,57 +517,31 @@ def _( df: Union[pd.DataFrame, pd.Series], tot_charge: Optional = None, sum_dict: bool = True, - ) -> Tuple[pd.DataFrame, Dict[str, int], pd.DataFrame]: + ) -> Tuple[pd.DataFrame, Dict[str, int]]: """Get oxidation numbers from unit cell composition and occupancies""" ox_dict = UCData._get_ox_dict() # df = df.loc[['T','O']] ox_df: pd.DataFrame = df.copy() - + ox_df.sort_index(level="sheet", sort_remaining=True, inplace=True) try: ox_df = ox_df.loc[~(ox_df == 0).all(1), :] except ValueError: ox_df = ox_df.loc[~(ox_df == 0)] - + if tot_charge is not None: + _ox_df = ox_df.loc[:, tot_charge == 0] + if _ox_df.empty: + _ox_df = ox_df[ox_df == ox_df.max()].dropna() + _ox_df[:] = ox_df.groupby("sheet", group_keys=True).sum() + ox_df = _ox_df at_types: pd.DataFrame = ox_df.index.get_level_values( "at-type" ).to_frame() at_types.index = ox_df.index - at_types = at_types.applymap(lambda x: ox_dict[x]) - if tot_charge is not None: - _ox_df = ox_df.loc[:, tot_charge.abs() == tot_charge.abs().min()] - # ox_df.drop_duplicates(inplace=True) - if not _ox_df.empty: - # _ox_df = ox_df.max(axis=1)#.groupby('sheet', group_keys=False).apply(lambda x: x.sort_values(ascending=False).head(1)) - ox_df = _ox_df - # ox_df = ox_df.max(axis=1) - # ox_df.name = 'charge' - if sum_dict is True: # ox_df.groupby("sheet").count().max() > 1 and - # if tot_charge is not None: - # _ox_df = ox_df.loc[:, tot_charge.abs() == tot_charge.abs().min()] - # # ox_df.drop_duplicates(inplace=True) - # if not _ox_df.empty: - # ox_df = _ox_df - col = ( - ox_df.groupby("sheet") - .apply(lambda x: x.max()) - .sum() - .sort_values(ascending=False) - .head(1) - .index[0] - ) - ox_df = ox_df.loc[:, col] - ox_df.sort_index(level="sheet", sort_remaining=True, inplace=True) - ox_df.name = "charge" - ox_df = ox_df.groupby("sheet", group_keys=False, sort=True).apply( - lambda x: x[x == x.max()] - ) - # _ox_df = ox_df.groupby('sheet', group_keys=False, sort=True).apply(lambda x: x.sort_values(ascending=False).first()) - # ox_df[:] = ox_df.groupby('sheet', group_keys=True).sum() try: at_types.drop(("O", "fe_tot"), inplace=True) except KeyError: pass - + at_types = at_types.applymap(lambda x: ox_dict[x]) if type(ox_df) == pd.DataFrame: ox: pd.DataFrame = ox_df.apply(lambda x: x * at_types["at-type"]) else: @@ -673,7 +561,7 @@ def _( ) ) else: - ox_dict: pd.DataFrame = ox.groupby("sheet").apply( + ox_dict = ox.groupby("sheet").apply( lambda x: x / occupancies[x.name] ) return at_types, ox_dict @@ -800,7 +688,7 @@ def __init__( ) self.split_fe_occupancies() - self.__ion_df = None + self.__ion_df: pd.DataFrame = None self.set_ion_numbers() def __str__(self): @@ -835,9 +723,7 @@ def clayff_elements(self) -> Dict[str, str]: """Get dictionary of elements and corresponding clayff atom types. :return: dictionary of elements and corresponding clayff atom types :rtype: Dict[str, str]""" - reverse_at_types = {} - for k1, v1 in self.clayff_at_types.items(): - reverse_at_types[k1] = {v: k for (k, v) in v1.items()} + reverse_at_types = {v: k for (k, v) in self.clayff_at_types.items()} return reverse_at_types def clayff_to_element(self, at_type: str) -> str: @@ -1151,9 +1037,7 @@ def wrapper(self, **kwargs): # , idx_sel=["T", "O"], **kwargs): return wrapper @sheet_df_decorator - def __get_sheet_df( - self, sheet_df: pd.DataFrame - ) -> pd.DataFrame: # , idx_sel=["T", "O"]): + def __get_sheet_df(self, sheet_df): # , idx_sel=["T", "O"]): charge_substitutions = self.atom_types charge_substitutions["charge"] = charge_substitutions.groupby( "sheet" @@ -1198,12 +1082,12 @@ def charged_sheet_df(self): # , idx_sel=["T", "O"]): @sheet_df_decorator def correct_charged_occupancies( self, - sheet_df: pd.DataFrame, + sheet_df, # idx_sel=["T", "O"], priority: Optional[ Union[Literal["charges"], Literal["occupancies"]] ] = None, - ) -> Union[pd.DataFrame, pd.Series, NoReturn]: + ): priorities = ["charges", "occupancies"] priorities.remove(priority) non_priority_sel = next(iter(priorities)) @@ -1333,7 +1217,7 @@ def occ_correction_df(self): @sheet_df_decorator def correct_uncharged_occupancies( self, sheet_df: pd.DataFrame - ) -> None: # , idx_sel=["T", "O"]): + ): # , idx_sel=["T", "O"]): correct_uc_occ: pd.Series = pd.Series(self.uc_data.occupancies) input_uc_occ: pd.Series = pd.Series(self.occupancies) check_occ: pd.Series = input_uc_occ - correct_uc_occ @@ -1597,7 +1481,6 @@ def __get_match_idx(self, match_df): def __read_match_df(self, csv_file): """Read match DataFrame from csv file.""" - match_df: pd.DataFrame = pd.read_csv(csv_file) match_df["sheet"].ffill(inplace=True) match_cols = match_df.columns.values @@ -1645,54 +1528,6 @@ def match_charge(self) -> pd.Series: match_charge.name = "match_charge" return match_charge - @staticmethod - def print_uc_composition( - uc_list: Union[NDArray, List[str]], - uc_df: pd.DataFrame, - fill: str = "", - charges: Optional[pd.Series] = None, - ): - """Print unit cell groups and their occupancies. - :param uc_list: dict of unit cell groups - :type uc_list: Dict[int, List[str]] - :param uc_df: unit cell DataFrame - :type uc_df: pd.DataFrame - :param fill: fill string for printing - :type fill: str - :return: None - """ - uc_array = np.array(uc_list) - if not uc_array.dtype == str: - uc_array = np.array([f"{int(x):03d}" for x in uc_array]) - uc_group_df = uc_df.loc[:, uc_array] - if charges is not None: - charge_header = " total charge" - else: - charge_header = "" - logger.finfo( - f'{fill}{"UC index":<10}{"atom type":<15} UC occupancies{charge_header}' - ) - for uc_id, uc_series in ( - uc_group_df[uc_group_df != 0].dropna(how="all").fillna(0).items() - ): - if charges is not None: - charge_str = f"{fill}{'':28} {float(charges[uc_id]):<+2.0f}" - else: - charge_str = "" - logger.finfo( - f"{fill}{uc_id:10}{charge_str}", initial_linebreak=False - ) - for idx, values in uc_series.sort_index( - ascending=False, sort_remaining=True - ).items(): - values = int(values) - sheet, atype = idx - composition_string = f"{int(values):>3}" - logger.finfo( - f"{fill}{'':10}{sheet!r:<3} - {atype!r:^7} {composition_string}" - ) - logger.finfo("\n") - def get_atype_diff_dask(atype_weights, target_values) -> Tuple[float, int]: """Return difference between target and actual composition. :param atype_weights: actual composition @@ -1786,7 +1621,7 @@ def _abort(self, status): def uc_weights(self): match_uc_index = pd.Index( [ - f"{uc_id:03d}" + f"{uc_id:02d}" for uc_id in self._uc_match_dict["uc_ids"].astype(int) ] ) @@ -1800,9 +1635,6 @@ def uc_weights(self): def uc_ids(self) -> NDArray[str]: return self._uc_match_dict["uc_ids"].values - def uc_charges(self) -> NDArray[int]: - return self._uc_match_dict["charges"].values - @property @abstractmethod def match_composition(self): @@ -1868,14 +1700,7 @@ def _unique_uc_match_dict(self) -> dict: match_dict = dict( map( lambda k: (k, np.NaN), - [ - "n_ucs", - "uc_ids", - "uc_weights", - "composition", - "dist", - "charges", - ], + ["n_ucs", "uc_ids", "uc_weights", "composition", "dist"], ) ) uc_df = self._uc_data.df.copy() @@ -1899,22 +1724,11 @@ def _unique_uc_match_dict(self) -> dict: np.round(target_atype_weights.T, 4) ) match_dict["dist"] = np.round(dist, 4) - # charges = logger.finfo( - f"Best match found with {match_dict['n_ucs']} unique unit cells " - + f"(total occupancy deviation {match_dict['dist'].round(3):+.3f})", # \n\nIndices:", + f"Selected combination has {match_dict['n_ucs']} unique unit cells " + f'(total occupancy deviation {match_dict["dist"]:+.4f})', initial_linebreak=True, ) - logger.finfo(f"Selected unit cell compositions:") - charges = self._uc_data.tot_charge[ - [f"{uc_id:03d}" for uc_id in match_dict["uc_ids"]] - ] - self.print_uc_composition( - match_dict["uc_ids"], self.uc_df, fill="\t", charges=charges - ) - match_dict["charges"] = np.round(charges.values.flatten(), 1).astype( - np.int_ - ) return match_dict @property @@ -1950,7 +1764,7 @@ def get_uc_group(self): uc_ids = [] try: for uc_num, uc_ratio in self.__uc_index_ratios.items(): - uc_id = f"{uc_num:03d}" + uc_id = f"{uc_num:02d}" uc_ids.append(uc_id) if uc_group is None: uc_group = uc_groups_reversed[uc_id] @@ -1974,7 +1788,7 @@ def get_uc_group(self): else: self._uc_data.select_group(uc_group) self._uc_data.select_ucs(uc_ids) - # self._uc_data.check_ucs() + self._uc_data.check_ucs() class MatchClayComposition(ClayComposition): @@ -1986,8 +1800,7 @@ def __init__( manual_setup: bool = True, debug_run: bool = False, max_ucs: Optional[int] = None, - array_chunk_size: int = 10000, - max_dist: float = 0.005, + array_chunk_size=10000, ): super().__init__( sheet_n_ucs=sheet_n_ucs, @@ -1999,7 +1812,6 @@ def __init__( self.manual_setup = manual_setup self.array_chunk_size = array_chunk_size self.ignore_threshold = ignore_threshold - self.max_dist = max_dist self.target_comp: TargetClayComposition = target_composition self.__target_df: pd.DataFrame = target_composition.clay_df self._max_ucs = max_ucs @@ -2316,19 +2128,15 @@ def drop_unused_ucs(self): assert self.target_df.index.equals( self.uc_df.index ), "Target composition and unit cell data must share index" - # self._uc_data.check_ucs() + self._uc_data.check_ucs() @staticmethod - def __abort( - reason: Literal[Union[Literal["uc"], Literal["comp"]]], description="" - ): + def __abort(reason: Literal[Union[Literal["uc"], Literal["comp"]]]): reason_dict = { "uc": "No unit cell group accepted,", "comp": "Clay composition not accepted.", } - logger.finfo( - f"{reason_dict[reason]}\n{description}Aborting model construction." - ) + logger.finfo(f"{reason_dict[reason]} Aborting model construction.") sys.exit(0) @staticmethod @@ -2400,11 +2208,8 @@ def init_weight_arrays(self, target_composition): if np.all(out_zarr.shape == (n_combs, shape_1)): pass elif np.any(out_zarr.shape < (n_combs, shape_1)): - for arr_file in out_zarr.store.listdir(): - os.remove(f"{out_zarr.store.path}/{arr_file}") - raise PathNotFoundError(f"Existing array too small!") - except PathNotFoundError as e: - logger.debug(f"{e}") + raise PathNotFoundError + except PathNotFoundError: out_zarr = zarr.zeros( store=self._get_zarr_storage(array_name), dtype=arr_type, @@ -2413,9 +2218,7 @@ def init_weight_arrays(self, target_composition): ) finally: setattr(self, f"_{array_name}_zarr", out_zarr) - out_dask = dask.array.from_zarr( - out_zarr.store.path, chunks=out_zarr.chunks - ) + out_dask = dask.array.from_zarr(out_zarr.store.path) out_dask[:] = 0 if np.all(out_zarr.shape != (n_combs, shape_1)): out_dask = out_dask[:n_combs, :shape_1] @@ -2469,20 +2272,12 @@ def get_restrained_uc_combinations_1( @cached_property def _unique_uc_match_dict(self) -> dict: - max_it = 3 uc_df = self.uc_df.copy() uc_df.columns = uc_df.columns.astype(int) match_dict = dict( map( lambda k: (k, np.NaN), - [ - "n_ucs", - "uc_ids", - "uc_weights", - "composition", - "dist", - "charges", - ], + ["n_ucs", "uc_ids", "uc_weights", "composition", "dist"], ) ) min_dist = np.inf @@ -2496,7 +2291,6 @@ def _unique_uc_match_dict(self) -> dict: self.init_weight_arrays(target_values) n_ucs = 0 match_found = False - worse_matches = 0 while not match_found and n_ucs < self.max_ucs: n_ucs += 1 self.get_weight_array_slices(n_ucs) @@ -2525,7 +2319,8 @@ def _unique_uc_match_dict(self) -> dict: dist, match_idx = self.get_atype_diff_dask( atype_weights, target_values ) - if min_dist >= dist: + + if min_dist > dist: match_dict.update( { "n_ucs": n_ucs, @@ -2537,64 +2332,25 @@ def _unique_uc_match_dict(self) -> dict: ) better_choice_than_prev = True min_dist = dist - # end if result == target composition - if min_dist == 0.0: + if dist == 0.0: match_found = True logger.finfo( f"Found match with zero deviation from target composition.\nStopping here.", initial_linebreak=True, ) - # better match found in previous combinations if better_choice_than_prev: uc_id_sel = match_dict["uc_ids"] - # end if previous match was better and the previous was below acceptance tolerance - elif min_dist <= self.max_dist: + else: logger.finfo( f"Found better match with fewer unit cells.\nStopping here.", initial_linebreak=True, ) match_found = True - # add result to list of matches that made the result worse if maximum number of worse iterations not reached - elif worse_matches <= max_it: - logger.finfo( - f"Found better match with fewer unit cells but deviation ({min_dist:1.4f}) " - f"from target composition greater than accepted threshold of {self.max_dist:1.4f}.\n" - "Searching for for better match.", - initial_linebreak=True, - ) - worse_matches += 1 - # end if maximum number of worse iterations reached even if not within threshold - else: - logger.finfo( - f"The last {max_it} iterations did not provide an improved matching.\n" - f"The average unit cell composition still deviates by a total of {min_dist:1.4f} from target stoichiometry.\n" - "Stopping here.", - initial_linebreak=True, - ) - match_found = select_input_option( - instance_or_manual_setup=True, - query="\nContinue with current match? [y]es/[e]xit (Default y)\n", - options=["y", "e", ""], - result=match_found, - result_map={"y": True, "e": False, "": True}, - ) - if not match_found: - self.__abort( - "uc", - "Could not find a unit cell composition that matches the target composition better than the accepted threshold of {self.max_dist:1.4f}.", - ) logger.finfo( f"Best match found with {match_dict['n_ucs']} unique unit cells " - + f"(total occupancy deviation {match_dict['dist'].round(3):+.3f})", # \n\nIndices:", + + f"(total occupancy deviation {match_dict['dist']:+.4f})\n", initial_linebreak=True, ) - logger.finfo(f"Selected unit cell compositions:") - charges = self._uc_data.tot_charge[ - [f"{uc_id:03d}" for uc_id in match_dict["uc_ids"]] - ] - self.print_uc_composition( - match_dict["uc_ids"], self.uc_df, fill="\t", charges=charges - ) match_dict["composition"] = np.round( np.squeeze(match_dict["composition"].compute()), 4 ) @@ -2602,9 +2358,6 @@ def _unique_uc_match_dict(self) -> dict: np.squeeze(match_dict["uc_weights"].compute()), 4 ) match_dict["dist"] = np.round(np.squeeze(match_dict["dist"]), 4) - match_dict["charges"] = np.round(charges.values.flatten(), 1).astype( - np.int_ - ) return match_dict @staticmethod @@ -2647,28 +2400,22 @@ def match_diff(self) -> float: @cached_property def duplicate_ucs(self) -> NDArray: - if not (self._uc_data.path / "duplicate_ucs.pkl").is_file(): - uc_ids = self.uc_df.columns.values.astype(int) - uc_compositions = self.uc_df.values - duplicate_ucs = {} - uc_index, uc_inverse, uc_count = np.unique( - uc_compositions, - return_index=True, - return_inverse=True, - return_counts=True, - axis=1, - )[1:] - uc_index = uc_index[uc_count > 1] - for idx in np.sort(uc_index): - uc_df_idx_sel = uc_ids[idx] - duplicate_ucs[uc_df_idx_sel] = uc_ids[ - uc_inverse == uc_inverse[idx] - ] - with open(self._uc_data.path / "duplicate_ucs.pkl", "wb") as f: - pkl.dump(duplicate_ucs, f) - else: - with open(self._uc_data.path / "duplicate_ucs.pkl", "rb") as f: - duplicate_ucs = pkl.load(f) + uc_ids = self.uc_df.columns.values.astype(int) + uc_compositions = self.uc_df.values + duplicate_ucs = {} + uc_index, uc_inverse, uc_count = np.unique( + uc_compositions, + return_index=True, + return_inverse=True, + return_counts=True, + axis=1, + )[1:] + uc_index = uc_index[uc_count > 1] + for idx in np.sort(uc_index): + uc_df_idx_sel = uc_ids[idx] + duplicate_ucs[uc_df_idx_sel] = uc_ids[ + uc_inverse == uc_inverse[idx] + ] return duplicate_ucs @staticmethod @@ -2680,7 +2427,6 @@ def _uc_match_dict(self) -> dict: uc_match_dict = self._unique_uc_match_dict.copy() unique_uc_match_ids = np.array(uc_match_dict["uc_ids"]).astype(int) unique_uc_occs = uc_match_dict["uc_weights"] - unique_uc_charges = uc_match_dict["charges"] for unique_id, duplicate_ids in self.duplicate_ucs.items(): if np.in1d(unique_id, unique_uc_match_ids).any(): _, _, sel_ids = np.intersect1d( @@ -2690,68 +2436,40 @@ def _uc_match_dict(self) -> dict: assume_unique=True, ) uc_match_dict["n_ucs"] += 1 - new_occs: NDArray = np.full( - len(duplicate_ids), unique_uc_occs[sel_ids] - ) - new_charges = np.full( - len(duplicate_ids), unique_uc_charges[sel_ids] - ) + new_occs = np.full(len(duplicate_ids), unique_uc_occs[sel_ids]) if unique_id == unique_uc_match_ids[-1]: - unique_uc_match_ids: NDArray = np.append( + unique_uc_match_ids = np.append( unique_uc_match_ids, duplicate_ids[(duplicate_ids != unique_id)], ) - unique_uc_occs: NDArray = np.append( - unique_uc_occs, new_occs[1:] - ) + unique_uc_occs = np.append(unique_uc_occs, new_occs[1:]) else: - unique_uc_match_ids: NDArray = np.insert( + unique_uc_match_ids = np.insert( unique_uc_match_ids, self._select_duplicate_ucs(sel_ids, duplicate_ids), duplicate_ids[duplicate_ids != unique_id], ) - unique_uc_occs: NDArray = np.insert( + unique_uc_occs = np.insert( unique_uc_occs, self._select_duplicate_ucs(sel_ids, duplicate_ids), new_occs[1:], ) - unique_uc_charges = NDArray = np.insert( - unique_uc_charges, - self._select_duplicate_ucs(sel_ids, duplicate_ids), - new_charges[1:], - ) + uc_occ_splitting_remainder = unique_uc_occs[sel_ids] % len( duplicate_ids ) + unique_uc_occs[ sel_ids[0] : sel_ids[0] + len(duplicate_ids) ] //= len(duplicate_ids) unique_uc_occs[sel_ids] += uc_occ_splitting_remainder uc_match_dict["uc_weights"] = unique_uc_occs uc_match_dict["uc_ids"] = unique_uc_match_ids - uc_match_dict["charges"] = unique_uc_charges return uc_match_dict @cached_property def unique_uc_array(self) -> NDArray[int]: - # uc_array = self.uc_df.T.drop_duplicates().index# .values.astype(int) - accepted_charges = self._uc_data.tot_charge - target_charge = self.target_comp.get_total_charge() - accepted_charges = accepted_charges[ - abs(accepted_charges) <= np.ceil(np.abs(target_charge)) + 0.5 - ] - accepted_charges = accepted_charges[ - abs(accepted_charges) >= np.floor(np.abs(target_charge)) - 0.5 - ] - logger.info( - f"Will use unit cells with charges between {np.min(accepted_charges):.1f} and {np.max(accepted_charges):.1f}." - ) - uc_array = ( - self.uc_df.T.drop_duplicates() - .index.intersection(accepted_charges.index) - .values.astype(int) - ) - return uc_array + return self.uc_df.T.drop_duplicates().index.values.astype(int) def _get_uc_weights_arrays(self): self._uc_weights_zarr = self._get_uc_weights_zarr(self.max_ucs) diff --git a/package/ClayCode/builder/config/defaults.yaml b/package/ClayCode/builder/config/defaults.yaml index ede95aed..58c713ea 100644 --- a/package/ClayCode/builder/config/defaults.yaml +++ b/package/ClayCode/builder/config/defaults.yaml @@ -116,7 +116,7 @@ ZERO_THRESHOLD: 0.05 # occupancies, i.e. 'mgo' (0.4) -> (0.3) # 2. 'occupancies': Will conserve occupancies and adjust charges # i.e. octahedral charge (-0.3 e) -> (-0.4 e) -SEL_PRIORITY: charges +SEL_PRIORITY: occupancies # Priority when individual sheet and total charge do not match. # e.g. total charge: -1.00, tetrahedral charge: -0.70, octahedral charge: -0.40 @@ -128,9 +128,6 @@ SEL_PRIORITY: charges # i.e. total charge (-1.00 e) -> (1.10 e) CHARGE_PRIORITY: total_charge -# Maximum total occupancy deviation from the corrected target stoichiometry -MATCH_TOLERANCE: 0.02 - # ----------------------------------------------------------------------------- # Parameters for EM run # ----------------------------------------------------------------------------- diff --git a/package/ClayCode/builder/consts.py b/package/ClayCode/builder/consts.py index 4848245f..023713b3 100644 --- a/package/ClayCode/builder/consts.py +++ b/package/ClayCode/builder/consts.py @@ -8,12 +8,12 @@ """ from pathlib import Path +import pandas as pd import yaml +from ClayCode.core.consts import UCS from importlib_resources import files -__all__ = [ - "BUILD_DEFAULTS", -] +__all__ = ["BUILD_DEFAULTS", "UC_CHARGE_OCC"] # BUILD_DEFAULTS: default parameters for model setup from 'defaults.yaml' defaults_file = Path(__file__).parent / "config/defaults.yaml" @@ -21,5 +21,11 @@ BUILD_DEFAULTS = yaml.safe_load(file) BUILD_DEFAULTS["UC_INDEX_RATIOS"] = {} +# UC_CHARGE_OCC: Clay unit cell charge and occupancy data from 'charge_occ.csv' +UC_CHARGE_OCC = ( + pd.read_csv(UCS / "charge_occ.csv") + .fillna(method="ffill") + .set_index(["sheet", "value"]) +) BUILDER_DATA = files("ClayCode.builder.data") diff --git a/package/ClayCode/builder/utils.py b/package/ClayCode/builder/utils.py index 2f3de8e6..89b972c4 100644 --- a/package/ClayCode/builder/utils.py +++ b/package/ClayCode/builder/utils.py @@ -10,13 +10,6 @@ def make_manual_setup_choice(select_function): - """Decorator for manual setup options choice in :mod:`ClayCode.builder.utils` - :param select_function: Function to decorate - :type select_function: function - :return: Decorated function - :rtype: function - """ - @wraps(select_function) def wrapper(instance_or_manual_setup, *args, **kwargs): manual_setup = get_manual_setup_option(instance_or_manual_setup) @@ -36,12 +29,6 @@ def wrapper(instance_or_manual_setup, *args, **kwargs): @singledispatch def get_manual_setup_option(instance_or_setup_option) -> str: - """Get manual setup option from instance or setup option from class attribute - :param instance_or_setup_option: Instance or setup option - :type instance_or_setup_option: Union[TargetClayComposition, MatchClayComposition] - :return: Manual setup option - :rtype: str - """ assert instance_or_setup_option.__class__.__name__ in [ "TargetClayComposition", "MatchClayComposition", @@ -51,12 +38,6 @@ def get_manual_setup_option(instance_or_setup_option) -> str: @get_manual_setup_option.register(bool) def _(instance_or_setup_option) -> bool: - """Get manual setup option from instance or setup option from boolean - :param instance_or_setup_option: Instance or setup option - :type instance_or_setup_option: bool - :return: Manual setup option - :rtype: bool - """ return instance_or_setup_option @@ -66,19 +47,7 @@ def select_input_option( options: Union[List[str], Tuple[str], Set[str]], result: Optional[str] = None, result_map: Optional[Dict[str, Any]] = None, -) -> Any: - """Process user input for a given query and options - :param query: Query to display to user - :type query: str - :param options: Options to choose from - :type options: Union[List[str], Tuple[str], Set[str]] - :param result: Result to return if no user input is given - :type result: Optional[str] - :param result_map: Mapping of user input to return values - :type result_map: Optional[Dict[str, Any]] - :return: User input or result - :rtype: Any - """ +) -> str: while result not in options: result = input(query).lower() if result_map is not None: @@ -96,26 +65,6 @@ def get_checked_input( *result_init_args, **result_init_kwargs, ) -> Any: - """Get user input and check it against a given type - :param query: Query to display to user - :type query: str - :param result_type: Type to check input against - :type result_type: Type - :param check_value: Regular expression to check input against - :type check_value: Optional[Any] - :param result: Result to return if no user input is given - :type result: Optional[Any] - :param re_flags: Flags for regular expression - :type re_flags: int - :param exit_val: Value to exit the program - :type exit_val: str - :param result_init_args: Arguments for result type initialization - :type result_init_args: Any - :param result_init_kwargs: Keyword arguments for result type initialization - :type result_init_kwargs: Any - :return: User input or result - :rtype: Any - """ while not isinstance(result, result_type): result_input = input(f"{query} (or exit with {exit_val!r})\n") if result_input == exit_val: diff --git a/package/ClayCode/core/cctypes.py b/package/ClayCode/core/cctypes.py index 92d97a9d..dada1434 100644 --- a/package/ClayCode/core/cctypes.py +++ b/package/ClayCode/core/cctypes.py @@ -15,10 +15,9 @@ "PathOrStr", "AnyDict", "Definition", - "NumOrListOf", - "NumOrListDictOf", ] + StrOrListOf = TypeVar("StrOrListOf", str, List[str]) StrOrDictOf = TypeVar("StrOrListOf", str, Dict[str, str]) StrOrListDictOf = TypeVar("StrListorStrDict", str, List[str], Dict[str, Any]) @@ -26,10 +25,6 @@ StrNumOrListDictOf = TypeVar( "StrNumOrListDictOf", StrNum, List[StrNum], Dict[StrNum, Any] ) -NumOrListOf = TypeVar("NumOrListOf", float, int, List[Union[float, int]]) -NumOrListDictOf = TypeVar( - "NumOrListDictOf", NumOrListOf, Dict[Union[float, int], Any] -) FileNameMatchSelector = TypeVar( "FileNameMatchSelector", Literal["full"], diff --git a/package/ClayCode/core/classes.py b/package/ClayCode/core/classes.py index 8ea76da9..044af8d2 100644 --- a/package/ClayCode/core/classes.py +++ b/package/ClayCode/core/classes.py @@ -54,14 +54,14 @@ StrOrListDictOf, StrOrListOf, ) +from ClayCode.core.consts import FF, ITP_KWDS +from ClayCode.core.consts import KWD_DICT as _KWD_DICT +from ClayCode.core.consts import MDP_DEFAULTS from ClayCode.core.utils import ( get_file_or_str, get_search_str, select_named_file, ) -from ClayCode.data.consts import FF, ITP_KWDS -from ClayCode.data.consts import KWD_DICT as _KWD_DICT -from ClayCode.data.consts import MDP_DEFAULTS from MDAnalysis import AtomGroup, ResidueGroup, Universe from pandas.errors import EmptyDataError from parmed import Atom, Residue @@ -405,26 +405,6 @@ class BasicPath(_Path): _flavour = _PosixPath._flavour __slots__ = () - def newer(self, other: PathType) -> bool: - """Check if file is newer than other file""" - return self.stat().st_mtime > other.stat().st_mtime - - def older(self, other: PathType) -> bool: - """Check if file is older than other file""" - return self.stat().st_mtime < other.stat().st_mtime - - def larger(self, other: PathType) -> bool: - """Check if file is larger than other file""" - return self.stat().st_size > other.stat().st_size - - def smaller(self, other: PathType) -> bool: - """Check if file is smaller than other file""" - return self.stat().st_size < other.stat().st_size - - def samefile(self, other_path): - """Check if file is the same as other file""" - return os.path.samefile(self, other_path) - def _match_deorator(method): """Match name against seacrch pattern object""" @@ -1295,9 +1275,7 @@ def __setitem__(self, key: str, value: Union[pd.DataFrame, str]): pd.DataFrame, ], f"Unexpected datatype ({type(value)}) for {key} value" if not isinstance(value, str): - new_str = value.reset_index().to_string( - index=False, float_format=lambda x: "{:.6f}".format(x) - ) + new_str = value.reset_index().to_string(index=False) new_str = f"; {new_str}\n\n" else: kwd_list = ITP_KWDS[key] @@ -1339,7 +1317,7 @@ def __parse_str(self, string, kwds: Optional[str] = None): kwds = Kwd(kwds) kwds = get_match_pattern(kwds) section_pattern = re.compile( - rf"\s*({kwds})\s+]\s*\n([\sa-zA-Z\d#_.-]*)", + rf"\s*({kwds}) ]\s*\n([\sa-zA-Z\d#_.-]*)", flags=re.MULTILINE | re.DOTALL, ) for section in sections: @@ -1415,13 +1393,12 @@ def string(self): @property def df(self): - df = pd.read_fwf( + df = pd.read_csv( str(self.resolve()), index_col=[0], skiprows=2, header=None, - # sep="\s+", - widths=[10, 5, 5, 8, 8, 8], + sep="\s+", names=["at-type", "atom-id", "x", "y", "z"], nrows=self.n_atoms, ) @@ -1689,89 +1666,27 @@ def __init__(self, *args, **kwargs): @property def data(self): - if self._data is None: + if not self._data: self._data = self._read_data() return self._data - # @data.setter - # def data(self, data): - # self._data = data - def _read_data(self) -> Dict[Any, Any]: try: with open(self, "r") as file: return yaml.safe_load(file) except FileNotFoundError: logger.warning(f"{str(self.name)!r} does not exist.") - return None + return {} def _write_data(self): - if self._data: - with open(self, "w") as file: - yaml.dump(self._data, file) - self._data = None - - @staticmethod - @get_file_or_str - def get_data(input_string: dict): - # @get_file_or_str - # def get_dict(input_string: PathOrStr): - # return input_string - return input_string # get_file_or_str(lambda x: input_string) - - @data.setter - def data(self, data: Union[str, dict, PathType]): - data = self.get_data(data) - if data: - self._data = data - self._write_data() - - -class CSVFile(File): - _suffix = ".csv" - - def __init__(self, *args, **kwargs): - super(CSVFile, self).__init__(*args, **kwargs) + with open(self, "w") as file: + yaml.dump(self._data, file) self._data = None - @property - def data(self) -> Union[pd.DataFrame, None]: - if self._data is None: - self._data = self._read_data() - return self._data - - def _read_data( - self, sep=",", header: Optional[int] = 0, dtype: str = object - ) -> Union[pd.DataFrame, None]: - try: - with open(self, "r") as file: - return pd.read_csv(file, sep=sep, header=header, dtype=dtype) - except FileNotFoundError: - logger.warning(f"{str(self.name)!r} does not exist.") - return None - @data.setter - def data(self, data: pd.DataFrame): - if data is not None: - if len(data) != 0: - self._data = data - self._write_data() - - def __add__(self, other): - data = self.data - if data and other: - other.columns = data.columns - other.index.names = data.index.names - data = data.append(other) - self._data = data - self._write_data() - - def _write_data(self, index=False): - if self._data is not None: - if len(self._data) != 0: - self._data.to_csv(self, sep=",", index=index, header=True) - logger.debug(f"Writing {self.name!r}") - self._data = None + @get_file_or_str + def data(self, input_string: PathOrStr): + self._data = input_string class Dir(BasicPath): @@ -1794,7 +1709,7 @@ def _get_filelist(self, ext: StrOrListOf = _suffices) -> FileList: if ext == "*": filelist = [file for file in self.iterdir()] else: - format_ext = lambda x: "." + x.strip(".") if x != "" else x + format_ext = lambda x: "." + x.strip(".") ext_match_list = lambda x: list(self.glob(f"*{x}")) if type(ext) == str: ext = format_ext(ext) @@ -1840,10 +1755,6 @@ def with_suffix(self, suffix): ) ) - @property - def dirlist(self) -> DirList: - return DirList(self) - @property def filelist(self) -> FileList: return PathListFactory(self) @@ -1950,7 +1861,7 @@ def _extract_parts( def filter( self, pattern: Union[List[str], str], - mode: Literal["full", "parts", "name", "stem"] = "parts", + mode: Literal["full", "parts"] = "parts", keep_dims: bool = False, pre_reset=False, post_reset=False, @@ -2058,15 +1969,14 @@ class TOPList(ITPList): class DirList(BasicPathList): - _ext = "" + _ext = "*" def __init__(self, path: Union[BasicPath, Dir], check=False): self.path = DirFactory(path) files = self.path._get_filelist(ext=self.__class__._ext) self._data = [] for file in files: - if file.is_dir(): - self._data.append(DirFactory(file, check=check)) + self.data.append(DirFactory(file, check=check)) self.data = self._data @@ -2420,7 +2330,7 @@ def base_dir(self): def init_path(path, exist_ok=True): if not Dir(path).is_dir(): os.makedirs(path, exist_ok=exist_ok) - logger.finfo(f"Creating new directory {str(path)!r}") + logger.finfo(f"Creating new directory {path!r}") def set_mdp_parameter( @@ -2478,7 +2388,7 @@ def set_mdp_freeze_groups( else: freeze_dims = [freeze_dims for _ in range(3)] if not ( - len(freeze_dims) % 3 == 0 # and len(freeze_dims) // 3 == len(uc_names) + len(freeze_dims) % 3 == 0 and len(freeze_dims) // 3 == len(uc_names) ): raise ValueError( "Freeze dimensions must have either 1 or 3 elements " diff --git a/package/ClayCode/core/consts.py b/package/ClayCode/core/consts.py index 5994eab4..94a16c24 100644 --- a/package/ClayCode/core/consts.py +++ b/package/ClayCode/core/consts.py @@ -7,24 +7,54 @@ from datetime import datetime, timezone from typing import Any, Dict +import yaml from caseless_dictionary import CaselessDict +from importlib_resources import files __all__ = [ "exec_time", "exec_date", + "AA", + "FF", + "MDP", + "CLAYS", "IONS", "SOL", "SOL_DENSITY", + "UCS", + "FILE_SEARCHSTR_LIST", + "DATA", + "USER_MDP", + "USER_DATA", + "USER_FF", + "USER_UCS", + "USER_CLAYS", + "MDP_DEFAULTS", + "ITP_KWDS", "LINE_LENGTH", + "CLAYFF_AT_TYPES", + "CLAYFF_AT_CHARGES", "TABSIZE", "ANGSTROM", ] -from ClayCode.data.consts import MDP, MDP_DEFAULTS, TOP_KWDS +DATA = files("ClayCode.data.data") +AA = DATA.joinpath("AA") +FF = DATA.joinpath("FF") +MDP = DATA.joinpath("MDP") +CLAYS = DATA.joinpath("CLAYS") +UCS = DATA.joinpath("UCS") + +USER_DATA = files("ClayCode.data.user") +USER_MDP = USER_DATA.joinpath("MDP") +USER_FF = USER_DATA.joinpath("FF") +USER_UCS = USER_DATA.joinpath("UCS") +USER_CLAYS = USER_DATA.joinpath("CLAYS") IONS = ["Cl", "Na", "Ca", "K", "Mg", "Cs"] SOL_DENSITY = 1000 # g L-1 SOL = "SOL" +GRO_FMT = "{:>5s}{:<5s}{:5s}{:5d}{:8.3f}{:8.3f}{:8.3f}\n" shandler = logging.StreamHandler() shandler.setLevel(logging.INFO) @@ -34,8 +64,141 @@ exec_time = datetime.now(timezone.utc).strftime("%H:%M") +FILE_SEARCHSTR_LIST = [""] + +ITP_KWDS = TOP_KWDS = { + "defaults": ["nbfunc", "comb-rule", "gen-pairs", "fudgeLJ", "fudgeQQ"], + "atomtypes": [ + "at-type", + "at-number", + "mass", + "charge", + "ptype", + "sigma", + "epsilon", + ], + "bondtypes": ["ai", "aj", "func", "b0", "kb"], + "pairtypes": ["ai", "aj", "V", "W"], + "angletypes": ["ai", "aj", "ak", "theta0", "ktheta"], + "dihedraltypes": ["ai", "aj", "ak", "al", "phi0", "phitheta"], + "constrainttypes": ["ai", "aj", "b0"], + "nonbond_params": ["ai", "aj", "V", "W"], + "moleculetype": ["res-name", "n-excl"], + "atoms": [ + "id", + "at-type", + "res-number", + "res-name", + "at-name", + "charge-nr", + "charge", + "mass", + ], + "bonds": ["ai", "aj", "funct", "b0", "kb"], + "pairs": ["ai", "aj", "funct", "theta0", "ktheta"], + "angles": ["ai", "aj", "ak"], + "dihedrals": ["ai", "aj", "ak", "al"], + "system": ["sys-name"], + "molecules": ["res-name", "mol-number"], + "settles": ["at-type", "func", "doh", "dhh"], + "exclusions": ["ai", "aj", "ak"], + "position_restraints": ["i", "funct", "fcx", "fcy", "fcz"], +} +DTYPES = { + "at-type": "str", + "at-number": "int32", + "ptype": "str", + "sigma": "float64", + "epsilon": "float64", + "id": "int32", + "res-number": "int32", + "res-name": "str", + "at-name": "str", + "charge-nr": "int32", + "charge": "float64", + "mass": "float64", + "FF": "str", + "itp": "str", + "ai": "int16", + "aj": "int16", + "ak": "int16", + "al": "int16", + "k0": "float64", + "b0": "float64", + "kb": "float64", + "theta0": "float64", + "ktheta": "float64", + "phi0": "float64", + "phitheta": "float64", + "V": "str", + "W": "str", + "nbfunc": "int16", + "func": "int16", + "comb-rule": "int16", + "gen-pairs": "str", + "fudgeLJ": "float32", + "fudgeQQ": "float32", + "n-excl": "int16", + "doh": "float32", + "dhh": "float32", + "funct": "int16", + "sys-name": "str", + "mol-number": "int32", + "fcx": "int32", + "fcy": "int32", + "fcz": "int32", + "i": "int32", +} + +GRO_KWDS = {} +MDP_KWDS = {} +TOP_KWDS = ITP_KWDS + + +def set_globals() -> Dict[str, Dict[str, Any]]: + """ + Combine '*._KWD' dictionaries and add datatype mapping + :return: Combined keyword dictionary + :rtype: Dict[str, Dict[str, str]] + """ + import re + + combined_dict = {} + + def global_dict(global_key: str) -> Dict[str, Any]: + return globals()[global_key] + + def del_global(global_key: str): + globals().__delitem__(global_key) + + kwds = sorted( + re.findall(r"[A-Z]+_KWDS", " ".join(globals().keys())), reverse=True + ) + for kwd_dict in kwds: + kwd = kwd_dict.split("_")[0] + new_dict = {} + for key, vals in global_dict(kwd_dict).items(): + new_dict[key] = {} + for val in vals: + new_dict[key][val] = global_dict("DTYPES")[val] + combined_dict[f".{kwd.lower()}"] = new_dict + del_global("DTYPES") + return combined_dict + + +KWD_DICT = set_globals() + +with open(MDP / "defaults.yaml", "r+") as yaml_file: + MDP_DEFAULTS = yaml.safe_load(yaml_file) + for k, v in MDP_DEFAULTS.items(): + MDP_DEFAULTS[k] = CaselessDict({ki: vi for ki, vi in v.items()}) + LINE_LENGTH: int = 100 +CLAYFF_AT_TYPES = UCS / "clay_at_types.yaml" +CLAYFF_AT_CHARGES = UCS / "clay_charges.yaml" + + TABSIZE = 4 ANGSTROM = "\u212B" diff --git a/package/ClayCode/core/gmx.py b/package/ClayCode/core/gmx.py index 77deb324..7220f460 100644 --- a/package/ClayCode/core/gmx.py +++ b/package/ClayCode/core/gmx.py @@ -27,9 +27,8 @@ set_mdp_freeze_groups, set_mdp_parameter, ) -from ClayCode.core.consts import ANGSTROM +from ClayCode.core.consts import ANGSTROM, MDP, MDP_DEFAULTS from ClayCode.core.utils import SubprocessProgressBar, execute_shell_command -from ClayCode.data.consts import MDP, MDP_DEFAULTS DEFAULT_GMX = "gmx" diff --git a/package/ClayCode/core/lib.py b/package/ClayCode/core/lib.py index f39af835..f7adc20e 100644 --- a/package/ClayCode/core/lib.py +++ b/package/ClayCode/core/lib.py @@ -11,7 +11,6 @@ import pickle as pkl import re import shutil -import sys import tempfile from functools import partial, update_wrapper, wraps from pathlib import Path, PosixPath @@ -36,11 +35,18 @@ import pandas as pd from ClayCode.analysis.analysisbase import analysis_class from ClayCode.core.cctypes import PathType -from ClayCode.core.classes import Dir, ForceField, GROFile, YAMLFile -from ClayCode.core.consts import SOL, SOL_DENSITY +from ClayCode.core.classes import ForceField, GROFile, YAMLFile +from ClayCode.core.consts import ( + AA, + CLAYFF_AT_TYPES, + DATA, + FF, + SOL, + SOL_DENSITY, + UCS, +) from ClayCode.core.gmx import gmx_command_wrapper from ClayCode.core.utils import backup_files -from ClayCode.data.consts import AA, CLAYFF_AT_TYPES, DATA, FF, UCS, USER_UCS from MDAnalysis import Universe from MDAnalysis.lib.distances import minimize_vectors from MDAnalysis.lib.mdamath import triclinic_vectors @@ -257,8 +263,8 @@ def get_selections(infiles, sel, clay_type, other=None, in_memory=False): def select_clay( universe: MDAnalysis.Universe, - ff: Optional[ForceField] = None, - atomtypes: Optional[List[str]] = None, + ff: ForceField = None, + atomtypes: List[str] = None, ) -> MDAnalysis.AtomGroup: """Select clay atoms based on atom names in force field. :param universe: MDAnalysis universe @@ -1045,26 +1051,21 @@ def rename_il_solvent( @temp_file_wrapper -def add_resnum( - crdin: Union[Path, str], - crdout: Union[Path, str], - res_n_atoms: Optional[int] = None, -) -> Universe: +def add_resnum(crdin: Union[Path, str], crdout: Union[Path, str]) -> Universe: """Add residue numbers to GRO file. :param crdin: input coordinates filename - :type crdin: GROFile, str + :type crdin: GROFile :param crdout: output corrdiantes filename :type crdout: GROFile :return: MDAnalysis Universe :rtype: Universe """ u = Universe(str(crdin)) - logger.debug(f"Adding residue numbers to:\n{str(crdin)!r}") - if res_n_atoms is None: - res_n_atoms = get_system_n_atoms(crds=u, write=False) + logger.debug(f"Adding residue numbers to:\n{str(crdin.resolve())!r}") + res_n_atoms = get_system_n_atoms(crds=u, write=False) atoms: MDAnalysis.AtomGroup = u.atoms - # for i in np.unique(atoms.residues.resnames): - # logger.debug(f"Found residues: {i} - {res_n_atoms[i]} atoms") + for i in np.unique(atoms.residues.resnames): + logger.debug(f"Found residues: {i} - {res_n_atoms[i]} atoms") res_idx = 1 first_idx = 0 last_idx = 0 @@ -1087,7 +1088,7 @@ def add_resnum( crdlines = [line for line in crdlines if re.match(r"\s*\n", line) is None] new_lines = crdlines[:2] for linenum, line in enumerate(crdlines[2:-1]): - line = re.sub(pattern, resids[linenum][:5], line) + line = re.sub(pattern, resids[linenum], line) new_lines.append(line) new_lines.append(crdlines[-1]) with open(crdout, "w") as crdfile: @@ -1115,12 +1116,6 @@ def add_resnum( zip(u.atoms.moltypes, np.round(u.atoms.residues.charges, 4)) ), ), - "masses": cast( - Callable[[Universe], Dict[str, float]], - lambda u: dict( - zip(u.atoms.moltypes, np.round(u.atoms.residues.masses, 4)) - ), - ), } @@ -1159,24 +1154,14 @@ def get_mol_prms( get_mol_charges = partial(get_mol_prms, prm_str="charges") update_wrapper(get_mol_charges, "charges") -get_mol_masses = partial(get_mol_prms, prm_str="masses") -update_wrapper(get_mol_charges, "masses") - -PRM_METHODS = { - "charges": get_mol_charges, - "n_atoms": get_mol_n_atoms, - "masses": get_mol_masses, -} +PRM_METHODS = {"charges": get_mol_charges, "n_atoms": get_mol_n_atoms} ion_itp = FF / "Ions.ff/ions.itp" get_ion_charges = partial(get_mol_charges, itp_file=ion_itp) update_wrapper(get_ion_charges, ion_itp) get_ion_n_atoms = partial(get_mol_n_atoms, itp_file=ion_itp) -update_wrapper(get_ion_n_atoms, ion_itp) - -get_ion_masses = partial(get_mol_masses, itp_file=ion_itp) -update_wrapper(get_ion_masses, ion_itp) +update_wrapper(get_ion_charges, ion_itp) def get_ion_prms(prm_str: str, **kwargs): @@ -1195,8 +1180,6 @@ def get_ion_prms(prm_str: str, **kwargs): prm_dict = get_ion_charges(**kwargs) elif prm_str == "n_atoms": prm_dict = get_ion_n_atoms(**kwargs) - elif prm_str == "masses": - prm_dict = get_ion_masses(**kwargs) else: raise KeyError(f"Unexpected parameter: {prm_str!r}") return prm_dict @@ -1231,13 +1214,12 @@ def get_clay_prms(prm_str: str, uc_name: str, uc_path=UCS, force_update=False): prm_file = DATA / f"{uc_name.upper()}_{prm_str}.pkl" if not prm_file.is_file() or force_update is True: charge_dict = {} - for uc_path in [UCS, USER_UCS]: - uc_files = uc_path.glob(rf"{uc_name}/*[0-9].itp") - for uc_file in uc_files: - uc_charge = prm_func( - itp_file=uc_file, write=False, force_update=force_update - ) - charge_dict.update(uc_charge) + uc_files = uc_path.glob(rf"{uc_name}/*[0-9].itp") + for uc_file in uc_files: + uc_charge = prm_func( + itp_file=uc_file, write=False, force_update=force_update + ) + charge_dict.update(uc_charge) else: with open(prm_file, "rb") as prm_file: charge_dict = pkl.read(prm_file) @@ -1250,9 +1232,6 @@ def get_clay_prms(prm_str: str, uc_name: str, uc_path=UCS, force_update=False): get_clay_n_atoms = partial(get_clay_prms, prm_str="n_atoms") update_wrapper(get_clay_n_atoms, "n_atoms") -get_clay_masses = partial(get_clay_prms, prm_str="masses") -update_wrapper(get_clay_masses, "masses") - def get_sol_prms( prm_str: str, @@ -1297,9 +1276,6 @@ def get_sol_prms( get_sol_n_atoms = partial(get_sol_prms, prm_str="n_atoms") update_wrapper(get_sol_n_atoms, "n_atoms") -get_sol_masses = partial(get_sol_prms, prm_str="masses") -update_wrapper(get_sol_masses, "masses") - def get_aa_prms(prm_str: str, aa_name: str, aa_path=AA, force_update=False): prm_func = PRM_METHODS[prm_str] @@ -1324,9 +1300,6 @@ def get_aa_prms(prm_str: str, aa_name: str, aa_path=AA, force_update=False): get_aa_n_atoms = partial(get_aa_prms, prm_str="n_atoms") update_wrapper(get_aa_n_atoms, "n_atoms") -get_aa_masses = partial(get_aa_prms, prm_str="masses") -update_wrapper(get_aa_masses, "masses") - def get_all_prms( prm_str, force_update=True, write=True, name=None @@ -1380,23 +1353,15 @@ def get_all_prms( prm_str=prm_str, aa_name=aa, force_update=force_update ) ) - clay_types = Dir(UCS).dirlist.filter(r"[A-Z]*[0-9]*") - clay_types += Dir(USER_UCS).dirlist.filter(r"[A-Z]*[0-9]*") + clay_types = UCS.glob(r"[A-Z]*[0-9]*") clay_dict = {} - try: - for uc in clay_types: - if not uc.name.startswith("."): - uc = uc.stem - clay_dict.update( - get_clay_prms( - prm_str=prm_str, - uc_name=uc, - force_update=force_update, - ) - ) - except Exception as e: - logger.error(f"{e}\nError getting {uc.name} unit cell parameters.") - sys.exit(1) + for uc in clay_types: + uc = uc.stem + clay_dict.update( + get_clay_prms( + prm_str=prm_str, uc_name=uc, force_update=force_update + ) + ) sol_dict = get_sol_prms(prm_str=prm_str, force_update=force_update) charge_dict = {**ion_dict, **clay_dict, **sol_dict, **aa_dict} if write is True: @@ -1414,9 +1379,6 @@ def get_all_prms( get_all_n_atoms = partial(get_all_prms, prm_str="n_atoms") update_wrapper(get_all_n_atoms, "n_atoms") -get_all_masses = partial(get_all_prms, prm_str="masses") -update_wrapper(get_all_masses, "masses") - def get_system_prms( prm_str, crds: Union[str, Path, Universe], write=True, force_update=True @@ -1468,9 +1430,6 @@ def get_system_prms( get_system_n_atoms = partial(get_system_prms, prm_str="n_atoms") update_wrapper(get_system_n_atoms, "n_atoms") -get_system_masses = partial(get_system_prms, prm_str="masses") -update_wrapper(get_system_masses, "masses") - def add_mols_to_top( topin: Union[str, pl.Path], @@ -1820,8 +1779,9 @@ def run_em( ) if conv is None: logger.error("Energy minimisation run not converged!\n") + logger.finfo(error) logger.finfo(em) - # logger.finfo(out) + logger.finfo(out) else: fmax, n_steps = conv.groups() final_str = ( diff --git a/package/ClayCode/core/log.py b/package/ClayCode/core/log.py index cac8345a..61aba2b9 100644 --- a/package/ClayCode/core/log.py +++ b/package/ClayCode/core/log.py @@ -165,29 +165,5 @@ def finfo( ) self.info(f"{initial_chars}{message_str}") - def fdebug( - self, - debug: bool, - message: str, - line_width=LINE_LENGTH, - kwd_str="", - indent="", - fix_sentence_endings=True, - initial_linebreak=False, - expand_tabs=False, - replace_whitespace=False, - ): - if debug: - self.finfo( - message, - line_width=line_width, - kwd_str=kwd_str, - indent=indent, - fix_sentence_endings=fix_sentence_endings, - initial_linebreak=initial_linebreak, - expand_tabs=expand_tabs, - replace_whitespace=replace_whitespace, - ) - logging.setLoggerClass(ClayCodeLogger) diff --git a/package/ClayCode/core/parsing.py b/package/ClayCode/core/parsing.py index 9739a18e..3a8c4599 100644 --- a/package/ClayCode/core/parsing.py +++ b/package/ClayCode/core/parsing.py @@ -1,10 +1,10 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -r""":mod:`ClayCode.core.parsing` --- Argument parsing module -===========================================================""" +r""":mod:`ClayCode.core.parsing` --- Argument parsing module""" from __future__ import annotations +import copy import logging import os import re @@ -13,18 +13,16 @@ from argparse import ArgumentParser from collections import UserDict from functools import cached_property -from typing import Any, Dict, List, Tuple, Type, Union +from typing import Any, Dict, List, Optional, Tuple, Type, Union import MDAnalysis import numpy as np import pandas as pd import yaml from caseless_dictionary import CaselessDict -from ClayCode.addmols.consts import ADDMOLS_DEFAULTS as _addmols_defaults -from ClayCode.addmols.consts import ADDTYPES from ClayCode.builder.consts import BUILDER_DATA -from ClayCode.core.classes import BasicPath, Dir, File, ForceField, init_path -from ClayCode.core.consts import ANGSTROM +from ClayCode.core.classes import BasicPath, Dir, File, init_path +from ClayCode.core.consts import ANGSTROM, FF, MDP_DEFAULTS, UCS from ClayCode.core.lib import select_clay from ClayCode.core.utils import ( get_debugheader, @@ -33,8 +31,8 @@ parse_yaml, select_file, ) -from ClayCode.data.consts import ALL_UCS, FF, MDP_DEFAULTS, UCS, USER_UCS -from ClayCode.siminp.writer import MDPRunGenerator +from ClayCode.data.ucgen import UCWriter +from ClayCode.siminp.writer import GMXRunFactory, MDPRunGenerator __all__ = { "ArgsFactory", @@ -90,7 +88,6 @@ dest="csv_file", required=False, ) - buildparser.add_argument( "-mdp", type=File, @@ -391,22 +388,30 @@ # siminpparser.add_argument("-run_config") # TODO: add plotting? +# +# parser.add_argument('builder', +# required=False, +# default=False, +# nargs=0, +# action='store_true', +# dest='BUILDER') +# +# parser.add_argument('siminp', +# required=False, +# default=False, +# action='store_true', +# dest='SIMINP') +# def read_yaml_path_decorator(*path_args): def read_yaml_decorator(f): def wrapper(self: _Args, enumerate_duplicates=False): assert isinstance(self, _Args), "Wrong class for decorator" - try: - with open(self.data["yaml_file"], "r") as file: - self.__yaml_data = parse_yaml( - file, enumerate_duplicates=enumerate_duplicates - ) - except FileNotFoundError: - logger.error( - f'{File(self.data["yaml_file"]).resolve()} not found!\nAborting...' + with open(self.data["yaml_file"], "r") as file: + self.__yaml_data = parse_yaml( + file, enumerate_duplicates=enumerate_duplicates ) - sys.exit(2) logger.finfo(f"Reading {file.name!r}:\n") for k, v in self.__yaml_data.items(): if k in self._arg_names: @@ -416,28 +421,10 @@ def wrapper(self: _Args, enumerate_duplicates=False): try: path = File(path, check=True) except FileNotFoundError: - try: - path = File( - self.data["yaml_file"].parent / v, - check=True, - ) - except FileNotFoundError: - try: - path = File( - self.data["INPATH"] - / path.relative_to(path.cwd()), - check=True, - ) - found = True - except KeyError: - found = False - except FileNotFoundError: - found = False - finally: - if not found: - raise FileNotFoundError( - f"File {v!r} not found!" - ) + path = File( + self.data["yaml_file"].parent / v, + check=True, + ) else: path = Dir(path) v = str(path) @@ -459,9 +446,8 @@ class _Args(ABC, UserDict): _arg_names = [] def __init__(self, data: dict): + # self._arg_defaults = {} self.data = data - self.ff = None - self.__yaml_data = None def __repr__(self): return f"{self.__class__.__name__}({self.data.__repr__()})" @@ -477,11 +463,7 @@ def process(self): def check(self): pass - def _set_attributes( - self, data_keys: List[str], optional: List[str] = None - ): - if optional is None: - optional = [] + def _set_attributes(self, data_keys: List[str], optional: List[str] = []): for prm in data_keys: try: prm_value = self.data[prm] @@ -501,7 +483,9 @@ def mdp_parameters(self) -> CaselessDict[str, str]: self._mdp_defaults = MDP_DEFAULTS return self._mdp_defaults - def get_ff_data(self) -> Dict[str, Type["ForceField"]]: + def get_ff_data(self): + from ClayCode.core.classes import ForceField + water_sel_dict = {"SPC": ["ClayFF_Fe", ["spc", "interlayer_spc"]]} ff_dict = {} logger.info(get_subheader("Getting force field data")) @@ -556,14 +540,11 @@ def _get_outpath(self): class BuildArgs(_Args): - """Parameters for clay model setup with :mod:`ClayCode.builder` - :param data: dictionary of command line arguments - :type data: dict - """ + """Parameters for clay model setup with :mod:`ClayCode.builder`""" option = "builder" from ClayCode.builder.consts import BUILD_DEFAULTS as _build_defaults - from ClayCode.data.consts import UC_CHARGE_OCC as _charge_occ_df + from ClayCode.builder.consts import UC_CHARGE_OCC as _charge_occ_df _arg_names = [ "SYSNAME", @@ -594,7 +575,6 @@ class BuildArgs(_Args): "Z_PADDING", "MIN_IL_HEIGHT", "MAX_UCS", - "MATCH_TOLERANCE", ] _arg_defaults = _build_defaults @@ -603,20 +583,20 @@ def __init__(self, data, debug_run=False) -> None: self.debug_run = debug_run self._target_comp = None self._uc_data = None - self.filestem = None - self.uc_charges = None - self.x_cells = None - self.y_cells = None - self.boxheight = None - self.n_sheets = None - self._uc_name = None - self.uc_stem = None - self.name = None - self.outpath = None - self.zero_threshold = None - self._raw_comp = None - self._corr_comp = None - self._uc_comp = None + self.filestem: str = None + self.uc_charges: pd.DataFrame = None + self.x_cells: int = None + self.y_cells: int = None + self.boxheight: float = None + self.n_sheets: int = None + self._uc_name: str = None + self.uc_stem: str = None + self.name: str = None + self.outpath: Dir = None + self.zero_threshold: float = None + self._raw_comp: pd.DataFrame = None + self._corr_comp: pd.DataFrame = None + self._uc_comp: pd.DataFrame = None self.ff = None self.ucs = None self.il_solv = None @@ -688,14 +668,7 @@ def check(self) -> None: if ( uc_type in self._charge_occ_df.index.get_level_values("value").unique() - ): - if (UCS / uc_type).is_dir(): - self._uc_path = UCS / uc_type - elif (USER_UCS / uc_type).is_dir(): - self._uc_path = USER_UCS / uc_type - else: - raise ValueError(f"Unknown unit cell type {uc_type!r}!") - self._uc_path = Dir(self._uc_path) + ) and (UCS / uc_type).is_dir(): self._uc_name = uc_type self._tbc = None tbc_match = re.search( @@ -703,13 +676,11 @@ def check(self) -> None: ) if tbc_match: pass - self.uc_stem = self._uc_path.itp_filelist[0].stem[:-3] + self.uc_stem = self._uc_name[:2] logger.debug(f"Setting unit cell type: {self._uc_name!r}") else: - raise ValueError(f"Unknown unit cell type {uc_type!r}!") - except ValueError as e: - logger.error(f"{e}\nAborting...") - sys.exit(2) + logger.error(f"Unknown unit cell type {uc_type!r}!") + sys.exit(2) except KeyError: logger.error("No unit cell type specified!") sys.exit(2) @@ -754,7 +725,6 @@ def check(self) -> None: "ZERO_THRESHOLD", "Z_PADDING", "MIN_IL_HEIGHT", - "MATCH_TOLERANCE", ] self._set_attributes(data_keys=data_keys) if self.z_padding <= 0: @@ -788,6 +758,10 @@ def process(self): logger.set_file_name( new_filepath=self.outpath, new_filename=self.filestem ) + # logger.rename_log_file( + # new_filepath=self.outpath, + # new_filename=BasicPath(self.outpath.name), + # ) init_path(self.outpath) logger.finfo( kwd_str="Setting output directory: ", message=f"{self.outpath}" @@ -800,14 +774,11 @@ def process(self): self.get_il_solvation_data() self.get_bulk_ions() - def get_uc_data(self, reset=False): + def get_uc_data(self): from ClayCode.builder.claycomp import UCData self._uc_data = UCData( - self._uc_path, - uc_stem=self.uc_stem, - ff=self.ff["clay"], - reset=reset, + UCS / self._uc_name, uc_stem=self.uc_stem, ff=self.ff["clay"] ) occ = self._uc_data.occupancies ch = self._uc_data.oxidation_numbers @@ -829,9 +800,6 @@ def get_exp_data(self): manual_setup=self.manual_setup, occ_correction_threshold=self.zero_threshold, ) - # if self.name not in self.data["CLAY_COMP"].keys(): - # logger.finfo(f'Invalid system name {self.name!r}!\nAvailable options are:'+', '.join(self.data["CLAY_COMP"].keys())) - # sys.exit(1) self._target_comp.write_csv(self.outpath, backup=self.backup) self._ion_df = self._target_comp.ion_df @@ -899,6 +867,7 @@ def target_df(self): @property def ion_df(self): return self._ion_df + # return self._target_comp.ion_df @cached_property def sheet_n_cells(self): @@ -908,31 +877,15 @@ def match_uc_combination(self): if not self.uc_index_ratios: from ClayCode.builder.claycomp import MatchClayComposition - try: - self.match_comp = MatchClayComposition( - target_composition=self._target_comp, - sheet_n_ucs=self.sheet_n_cells, - manual_setup=self.manual_setup, - ignore_threshold=self.zero_threshold, - debug_run=self.debug_run, - max_ucs=self.max_ucs, - max_dist=self.match_tolerance, - ) - except Exception as e: - logger.info(f"{e}") - self.get_uc_data(reset=True) - self.get_exp_data() - self.match_comp = MatchClayComposition( - target_composition=self._target_comp, - sheet_n_ucs=self.sheet_n_cells, - manual_setup=self.manual_setup, - ignore_threshold=self.zero_threshold, - debug_run=self.debug_run, - max_ucs=self.max_ucs, - max_dist=self.match_tolerance, - ) - finally: - self.match_comp.write_csv(self.outpath, backup=self.backup) + self.match_comp = MatchClayComposition( + target_composition=self._target_comp, + sheet_n_ucs=self.sheet_n_cells, + manual_setup=self.manual_setup, + ignore_threshold=self.zero_threshold, + debug_run=self.debug_run, + max_ucs=self.max_ucs, + ) + self.match_comp.write_csv(self.outpath, backup=self.backup) else: from ClayCode.builder.claycomp import ( TargetClayComposition, @@ -1057,25 +1010,24 @@ class AnalysisArgs(_Args): option = "analysis" def __init__(self, data: Dict[str, Any]): + """Class for handling arguments for analysing simulation run data.""" super().__init__(data) class CheckArgs(_Args): - """Parameters for checking simulation run data with :mod:`ClayCode.check` - :param data: dictionary of arguments - :type data: Dict[str, Any]""" + """Parameters for checking simulation run data with :mod:`ClayCode.check`""" option = "check" def __init__(self, data: Dict[str, Any]): + """Class for handling arguments for checking simulation run data. + :param data: dictionary of arguments + :type data: Dict[str, Any]""" super().__init__(data) class EditArgs(_Args): - """Parameters for editing clay model with :mod:`ClayCode.edit` - - :param data: dictionary of arguments - :type data: Dict[str, Any]""" + """Parameters for editing clay model with :mod:`ClayCode.edit`""" option = "edit" @@ -1094,25 +1046,26 @@ class EditArgs(_Args): } def __init__(self, data: Dict[str, Any]): + """Class for handling arguments for editing clay models. + :param data: dictionary of arguments + :type data: Dict[str, Any]""" super().__init__(data) class PlotArgs(_Args): - """Parameters for plotting analysis data with :mod:`ClayCode.plot` :param data: dictionary of arguments - :type data: Dict[str, Any]""" + """Parameters for plotting analysis data with :mod:`ClayCode.plot`""" option = "plot" def __init__(self, data: Dict[str, Any]): + """Class for handling arguments for plotting analysis data. + :param data: dictionary of arguments + :type data: Dict[str, Any]""" super().__init__(data) class SiminpArgs(_Args): - """Parameters for setting up GROMACS simulations with :mod:`ClayCode.siminp` - :param data: dictionary of arguments - :type data: Dict[str, Any] - :debug_run: flag for running in debug mode - :type debug_run: bool""" + """Parameters for setting up GROMACS simulations with :mod:`ClayCode.siminp`""" option = "siminp" from ClayCode.siminp.consts import SIMINP_DEFAULTS as _siminp_defaults @@ -1146,11 +1099,15 @@ class SiminpArgs(_Args): "GMX", "GMX_VERSION", "FF", - "RUN_PATH", ] _arg_defaults = _siminp_defaults def __init__(self, data: Dict[str, Any], debug_run: bool = False): + """Class for handling arguments for setting up GROMACS simulations. + :param data: dictionary of arguments + :type data: Dict[str, Any] + :debug_run: flag for running in debug mode + :type debug_run: bool""" super().__init__(data) self.run_sequence = [] self.debug_run = debug_run @@ -1200,7 +1157,6 @@ def _get_run_specs(self): itop=self.intop, odir=self.outpath, deffnm=run_name, - run_dir=self.run_path, **run_options, ) else: @@ -1209,7 +1165,6 @@ def _get_run_specs(self): run_name, odir=self.outpath, deffnm=run_name, - run_dir=self.run_path, **run_options, ) # run_options = run_specs.pop(run_name) @@ -1237,7 +1192,6 @@ def check(self): "INTOP", "FF", "SCRIPT_TEMPLATE", - "RUN_PATH", ] paths = ["OUTPATH", "INPATH", "INGRO"] if [k in self.data.keys() for k in paths].count(True) == 0: @@ -1266,8 +1220,6 @@ def check(self): self.data["INTOP"] = select_file( self.data["INPATH"], suffix=".top", how="latest" ) - if "RUN_PATH" not in self.data.keys(): - self.data["RUN_PATH"] = self.data["OUTPATH"] self._set_attributes( data_keys=data_keys, optional=["INTOP", "SCRIPT_TEMPLATE"] ) @@ -1342,24 +1294,17 @@ def process(self): # ) def write_runs(self): - self.mdp_generator.write_runs( - self.outpath, ff=self.ff_data, run_dir=self.run_path - ) + self.mdp_generator.write_runs(self.outpath, ff=self.ff_data) class DataArgs(_Args): - """Class for handling arguments for adding or modifying interlayer data with :mod:`ClayCode.data`. - :param data: command line arguments - :param type: Dict[str, Any] - :param debug_run: debug run flag - :param type: bool""" + """Class for handling arguments for adding or modifying interlayer data with :mod:`ClayCode.data`.""" option = "data" _arg_names = [ "OUTPATH", "INGRO", "UC_TYPE", - "UC_NAME", "SUBSTITUTIONS", "DEFAULT_SOLV", ] @@ -1367,6 +1312,11 @@ class DataArgs(_Args): _arg_defaults = {"SUBSTITUTIONS": None, "DEFAULT_SOLV": None} def __init__(self, data, debug_run=False): + """Initialise data argument class. + :param data: command line arguments + :param type: Dict[str, Any] + :param debug_run: debug run flag + :param type: bool""" super().__init__(data) self.process() @@ -1384,46 +1334,23 @@ def check(self) -> None: """Check that all required arguments are present.""" self._set_attributes(data_keys=self._arg_names) + def add_substitutions(self) -> None: + """Generate new unit cell by adding substitutions to base unit cell.""" + for k, v in self.substitutions.items(): + if isinstance(v, dict): + for k1, v1 in v.items(): + self.uc_writer.add_substitution(k1, v1) + else: + self.uc_writer.add_substitution(k, v) -class AddMolsArgs(_Args): - """Class for handling arguments for adding molecules with :mod:`ClayCode.addmols`.""" - - option = "addmols" - _arg_names = [ - "ODIR", - "SYSNAME", - "ADDTYPE", - "MOLTYPES", - "INGRO", - "INTOP", - "CONC", - "PH", - "FF", - "NEUTRAL_IONS", - ] - _arg_defaults = _addmols_defaults - - def __init__(self, data, debug_run=False): - super().__init__(data) - self.process() - - def process(self): - """Process data arguments.""" - self.read_yaml() - self.check() - - @read_yaml_path_decorator("OUTPATH", "INGRO") - def read_yaml(self): - """Read specifications from yaml file.""" - pass - - def check(self) -> None: - """Check that all required arguments are present.""" - if self.data["ADDTYPE"] not in ADDTYPES: - raise ValueError( - f"Invalid parameter {self.data['ADDTYPE']!r} for 'addmols'!\nAvailable options are: {', '.join(ADDTYPES)}" - ) - self._set_attributes(data_keys=self._arg_names) + def _split_sub_str(self, sub_str: str) -> Tuple[str]: + """Split a '->' separated string into a tuple of two strings. + :param sub_str: string to split + :type sub_str: str + :return: tuple of two strings + :return type: Tuple[str] + """ + return tuple([s.strip() for s in sub_str.split("->")]) class ArgsFactory: @@ -1436,7 +1363,6 @@ class ArgsFactory: "analysis": AnalysisArgs, "siminp": SiminpArgs, "data": DataArgs, - "addmols": AddMolsArgs, } @classmethod diff --git a/package/ClayCode/core/utils.py b/package/ClayCode/core/utils.py index 7e83cb30..2c2ba579 100755 --- a/package/ClayCode/core/utils.py +++ b/package/ClayCode/core/utils.py @@ -5,7 +5,6 @@ """ from __future__ import annotations -import io import logging import math import os @@ -195,14 +194,6 @@ def get_logfname( return f"{logpath}/{logname}-{run_name}{time}.log" -def substitute_kwds( - string: str, substitutions: dict[str, str], flags: re.RegexFlag -) -> str: - for key, value in substitutions.items(): - string = re.sub(key, f"{value}", string, flags=flags) - return string - - @singledispatch def get_search_str(match_obj) -> str: raise TypeError( @@ -297,12 +288,9 @@ def run_with_progress(self, f, *args, **kwargs): self.start() try: result = f(*args, **kwargs) - # except BaseException as e: - # return e - except sp.CalledProcessError as e: - result = e - finally: - self.stop() + except BaseException as e: + return e + self.stop() return result @@ -566,11 +554,7 @@ def wrapper(file_or_str, *args, **kwargs): import yaml read_dict = {".yaml": yaml.safe_load, ".json": json.load} - # if isinstance(file_or_str, str): - # - if not file_or_str: - file_str = None - elif isinstance(file_or_str, dict): + if isinstance(file_or_str, str): file_str = file_or_str else: try: @@ -578,11 +562,8 @@ def wrapper(file_or_str, *args, **kwargs): except KeyError: read_func = lambda x: x.read() finally: - if isinstance(file_or_str, str): - file_str = read_func(io.StringIO(file_or_str)) - else: - with open(file_or_str, "r") as file: - file_str = read_func(file) + with open(file_or_str, "r") as file: + file_str = read_func(file) # except FileNotFoundError: # file_str = get_file_or_str # except OSError: diff --git a/package/ClayCode/data/config/user_files.yaml b/package/ClayCode/data/config/user_files.yaml deleted file mode 100644 index 01abc59d..00000000 --- a/package/ClayCode/data/config/user_files.yaml +++ /dev/null @@ -1,3 +0,0 @@ -FF: - - test.ff -UCS: diff --git a/package/ClayCode/data/consts.py b/package/ClayCode/data/consts.py index 56464745..e0dc2461 100644 --- a/package/ClayCode/data/consts.py +++ b/package/ClayCode/data/consts.py @@ -1,182 +1,6 @@ -from __future__ import annotations +from ClayCode.core.classes import YAMLFile +from ClayCode.core.consts import CLAYFF_AT_CHARGES, CLAYFF_AT_TYPES, FF -import itertools -from typing import Any, Dict, List, Type - -import pandas as pd -import yaml -from caseless_dictionary import CaselessDict -from importlib_resources import files - -# from ClayCode.core.classes import YAMLFile - -DATA: Type["PosixPath"] = files("ClayCode.data.data") -FF: Type["PosixPath"] = DATA.joinpath("FF") -AA: Type["PosixPath"] = DATA.joinpath("AA") -MDP: Type["PosixPath"] = DATA.joinpath("MDP") -CLAYS: Type["PosixPath"] = DATA.joinpath("CLAYS") -UCS: Type["PosixPath"] = DATA.joinpath("UCS") - -CLAY_FF: Type["PosixPath"] = FF / "ClayFF_Fe" -CLAYFF_AT_TYPES: Type["PosixPath"] = UCS / "clay_at_types.yaml" - -CLAYFF_AT_CHARGES: Type["PosixPath"] = UCS / "clay_charges.yaml" - - -USER_DATA: Type["PosixPath"] = files("ClayCode.data.user_data") -USER_MDP: Type["PosixPath"] = USER_DATA.joinpath("MDP") -USER_FF: Type["PosixPath"] = USER_DATA.joinpath("FF") -USER_UCS: Type["PosixPath"] = USER_DATA.joinpath("UCS") -USER_CLAYS: Type["PosixPath"] = USER_DATA.joinpath("CLAYS") -ALL_UCS: List[Type["PosixPath"]] = [ - f - for f in itertools.chain.from_iterable([UCS.iterdir(), USER_UCS.iterdir()]) - if f.is_dir() -] - -# UC_CHARGE_OCC: Clay unit cell charge and occupancy data from 'charge_occ.csv' -UC_CHARGE_OCC = ( - pd.read_csv(UCS / "charge_occ.csv") - .fillna(method="ffill") - .set_index(["sheet", "value"]) -) -try: - USER_CHARGE_OCC: pd.DataFrame = ( - pd.read_csv(USER_UCS / "charge_occ.csv") - .fillna(method="ffill") - .set_index(["sheet", "value"]) - ) -except FileNotFoundError: - pass -else: - UC_CHARGE_OCC: pd.DataFrame = UC_CHARGE_OCC.append( - USER_CHARGE_OCC, verify_integrity=True - ) -GRO_FMT: str = "{:>5s}{:<5s}{:5s}{:5d}{:8.3f}{:8.3f}{:8.3f}\n" -FILE_SEARCHSTR_LIST: List[str] = [""] -ITP_KWDS = TOP_KWDS = { - "defaults": ["nbfunc", "comb-rule", "gen-pairs", "fudgeLJ", "fudgeQQ"], - "atomtypes": [ - "at-type", - "at-number", - "mass", - "charge", - "ptype", - "sigma", - "epsilon", - ], - "bondtypes": ["ai", "aj", "func", "b0", "kb"], - "pairtypes": ["ai", "aj", "V", "W"], - "angletypes": ["ai", "aj", "ak", "theta0", "ktheta"], - "dihedraltypes": ["ai", "aj", "ak", "al", "phi0", "phitheta"], - "constrainttypes": ["ai", "aj", "b0"], - "nonbond_params": ["ai", "aj", "V", "W"], - "moleculetype": ["res-name", "n-excl"], - "atoms": [ - "id", - "at-type", - "res-number", - "res-name", - "at-name", - "charge-nr", - "charge", - "mass", - ], - "bonds": ["ai", "aj", "funct", "b0", "kb"], - "pairs": ["ai", "aj", "funct", "theta0", "ktheta"], - "angles": ["ai", "aj", "ak"], - "dihedrals": ["ai", "aj", "ak", "al"], - "system": ["sys-name"], - "molecules": ["res-name", "mol-number"], - "settles": ["at-type", "func", "doh", "dhh"], - "exclusions": ["ai", "aj", "ak"], - "position_restraints": ["i", "funct", "fcx", "fcy", "fcz"], -} - - -def set_globals() -> Dict[str, Dict[str, Any]]: - """ - Combine '*._KWD' dictionaries and add datatype mapping - :return: Combined keyword dictionary - :rtype: Dict[str, Dict[str, str]] - """ - import re - - combined_dict = {} - - def global_dict(global_key: str) -> Dict[str, Any]: - return globals()[global_key] - - def del_global(global_key: str): - globals().__delitem__(global_key) - - kwds = sorted( - re.findall(r"[A-Z]+_KWDS", " ".join(globals().keys())), reverse=True - ) - for kwd_dict in kwds: - kwd = kwd_dict.split("_")[0] - new_dict = {} - for key, vals in global_dict(kwd_dict).items(): - new_dict[key] = {} - for val in vals: - new_dict[key][val] = global_dict("DTYPES")[val] - combined_dict[f".{kwd.lower()}"] = new_dict - del_global("DTYPES") - return combined_dict - - -DTYPES = { - "at-type": "str", - "at-number": "int32", - "ptype": "str", - "sigma": "float64", - "epsilon": "float64", - "id": "int32", - "res-number": "int32", - "res-name": "str", - "at-name": "str", - "charge-nr": "int32", - "charge": "float64", - "mass": "float64", - "FF": "str", - "itp": "str", - "ai": "int16", - "aj": "int16", - "ak": "int16", - "al": "int16", - "k0": "float64", - "b0": "float64", - "kb": "float64", - "theta0": "float64", - "ktheta": "float64", - "phi0": "float64", - "phitheta": "float64", - "V": "str", - "W": "str", - "nbfunc": "int16", - "func": "int16", - "comb-rule": "int16", - "gen-pairs": "str", - "fudgeLJ": "float32", - "fudgeQQ": "float32", - "n-excl": "int16", - "doh": "float32", - "dhh": "float32", - "funct": "int16", - "sys-name": "str", - "mol-number": "int32", - "fcx": "int32", - "fcy": "int32", - "fcz": "int32", - "i": "int32", -} -GRO_KWDS: Dict[str, str] = {} -MDP_KWDS: Dict[str, str] = {} -KWD_DICT = set_globals() - -with open(MDP / "defaults.yaml", "r+") as yaml_file: - MDP_DEFAULTS = yaml.safe_load(yaml_file) - for k, v in MDP_DEFAULTS.items(): - MDP_DEFAULTS[k]: CaselessDict = CaselessDict( - {ki: vi for ki, vi in v.items()} - ) +CLAY_FF = FF / "ClayFF_Fe" +CLAY_ATYPES = YAMLFile(CLAYFF_AT_TYPES) +CLAY_ACHARGES = YAMLFile(CLAYFF_AT_CHARGES) diff --git a/package/ClayCode/data/data/MDP/defaults.yaml b/package/ClayCode/data/data/MDP/defaults.yaml index 777f0c1e..c0a24249 100644 --- a/package/ClayCode/data/data/MDP/defaults.yaml +++ b/package/ClayCode/data/data/MDP/defaults.yaml @@ -950,7 +950,7 @@ D-SPACE: tcoupl: "nose-hoover" EM: constraints: "none" - emstep: "0.0005" + emstep: "0.0001" emtol: "500" integrator: "steep" lincs-iter: "8" diff --git a/package/ClayCode/data/data/UCS/CD11/C1000.gro b/package/ClayCode/data/data/UCS/CD11/C1000.gro deleted file mode 100644 index 266e28bd..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1000.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1000 - 34 - 1C1000 ST1 1 0.237 0.749 0.065 - 1C1000 ST2 2 -0.015 0.594 0.067 - 1C1000 ST3 3 -0.022 0.301 0.065 - 1C1000 ST4 4 0.244 0.147 0.067 - 1C1000 OB11 5 0.225 0.751 0.226 - 1C1000 OB44 6 0.255 0.135 0.227 - 1C1000 OB14 7 0.258 0.000 0.000 - 1C1000 OB12 8 -0.156 0.651 0.021 - 1C1000 OB43 9 0.360 0.236 0.001 - 1C1000 OB6 10 0.480 0.304 0.226 - 1C1000 OB22 11 -0.005 0.582 0.227 - 1C1000 OB23 12 0.002 0.447 0.000 - 1C1000 OB9 13 0.100 0.204 0.021 - 1C1000 OB21 14 0.104 0.683 0.001 - 1C1000 AO3 15 0.061 0.433 0.332 - 1C1000 AO4 16 0.321 0.283 0.332 - 1C1000 AO1 17 0.320 0.880 0.332 - 1C1000 AO2 18 0.064 0.730 0.332 - 1C1000 OH4 19 0.223 0.413 0.232 - 1C1000 OH23 20 0.123 0.581 0.433 - 1C1000 OH12 21 0.164 0.855 0.431 - 1C1000 OH3 22 0.162 0.306 0.434 - 1C1000 OH2 23 -0.035 0.860 0.232 - 1C1000 OH41 24 0.379 0.134 0.433 - 1C1000 OH34 25 0.420 0.408 0.431 - 1C1000 OH1 26 -0.095 0.753 0.434 - 1C1000 HO2 27 0.015 0.940 0.233 - 1C1000 HO41 28 0.410 0.129 0.527 - 1C1000 HO34 29 0.400 0.434 0.522 - 1C1000 HO3 30 0.137 0.264 0.519 - 1C1000 HO4 31 0.272 0.497 0.233 - 1C1000 HO23 32 0.150 0.576 0.527 - 1C1000 HO12 33 0.136 0.880 0.522 - 1C1000 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1000.itp b/package/ClayCode/data/data/UCS/CD11/C1000.itp deleted file mode 100644 index f78f4db7..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1000.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1000 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1000 ST1 1 2.100000 28.090000 - 2 st 1 C1000 ST2 2 2.100000 28.090000 - 3 st 1 C1000 ST3 3 2.100000 28.090000 - 4 st 1 C1000 ST4 4 2.100000 28.090000 - 5 ob 1 C1000 OB11 5 -1.050000 16.000000 - 6 ob 1 C1000 OB44 6 -1.050000 16.000000 - 7 ob 1 C1000 OB14 7 -1.050000 16.000000 - 8 ob 1 C1000 OB12 8 -1.050000 16.000000 - 9 ob 1 C1000 OB43 9 -1.050000 16.000000 - 10 ob 1 C1000 OB6 10 -1.050000 16.000000 - 11 ob 1 C1000 OB22 11 -1.050000 16.000000 - 12 ob 1 C1000 OB23 12 -1.050000 16.000000 - 13 ob 1 C1000 OB9 13 -1.050000 16.000000 - 14 ob 1 C1000 OB21 14 -1.050000 16.000000 - 15 ao 1 C1000 AO3 15 1.575000 26.980000 - 16 ao 1 C1000 AO4 16 1.575000 26.980000 - 17 ao 1 C1000 AO1 17 1.575000 26.980000 - 18 ao 1 C1000 AO2 18 1.575000 26.980000 - 19 oh 1 C1000 OH4 19 -0.950000 16.000000 - 20 oh 1 C1000 OH23 20 -0.950000 16.000000 - 21 oh 1 C1000 OH12 21 -0.950000 16.000000 - 22 oh 1 C1000 OH3 22 -0.950000 16.000000 - 23 oh 1 C1000 OH2 23 -0.950000 16.000000 - 24 oh 1 C1000 OH41 24 -0.950000 16.000000 - 25 oh 1 C1000 OH34 25 -0.950000 16.000000 - 26 oh 1 C1000 OH1 26 -0.950000 16.000000 - 27 ho 1 C1000 HO2 27 0.425000 1.008000 - 28 ho 1 C1000 HO41 28 0.425000 1.008000 - 29 ho 1 C1000 HO34 29 0.425000 1.008000 - 30 ho 1 C1000 HO3 30 0.425000 1.008000 - 31 ho 1 C1000 HO4 31 0.425000 1.008000 - 32 ho 1 C1000 HO23 32 0.425000 1.008000 - 33 ho 1 C1000 HO12 33 0.425000 1.008000 - 34 ho 1 C1000 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1001.gro b/package/ClayCode/data/data/UCS/CD11/C1001.gro deleted file mode 100644 index 22cf8eb1..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1001.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1001 - 34 - 1C1001 ST1 1 0.237 0.749 0.065 - 1C1001 AT2 2 -0.015 0.594 0.067 - 1C1001 ST3 3 -0.022 0.301 0.065 - 1C1001 ST4 4 0.244 0.147 0.067 - 1C1001 OB11 5 0.225 0.751 0.226 - 1C1001 OB44 6 0.255 0.135 0.227 - 1C1001 OB14 7 0.258 0.000 0.000 - 1C1001OBT12 8 -0.156 0.651 0.021 - 1C1001 OB43 9 0.360 0.236 0.001 - 1C1001 OB6 10 0.480 0.304 0.226 - 1C1001OBT22 11 -0.005 0.582 0.227 - 1C1001OBT23 12 0.002 0.447 0.000 - 1C1001 OB9 13 0.100 0.204 0.021 - 1C1001OBT21 14 0.104 0.683 0.001 - 1C1001 AO3 15 0.061 0.433 0.332 - 1C1001 AO4 16 0.321 0.283 0.332 - 1C1001 AO1 17 0.320 0.880 0.332 - 1C1001 AO2 18 0.064 0.730 0.332 - 1C1001 OH4 19 0.223 0.413 0.232 - 1C1001 OH23 20 0.123 0.581 0.433 - 1C1001 OH12 21 0.164 0.855 0.431 - 1C1001 OH3 22 0.162 0.306 0.434 - 1C1001 OH2 23 -0.035 0.860 0.232 - 1C1001 OH41 24 0.379 0.134 0.433 - 1C1001 OH34 25 0.420 0.408 0.431 - 1C1001 OH1 26 -0.095 0.753 0.434 - 1C1001 HO2 27 0.015 0.940 0.233 - 1C1001 HO41 28 0.410 0.129 0.527 - 1C1001 HO34 29 0.400 0.434 0.522 - 1C1001 HO3 30 0.137 0.264 0.519 - 1C1001 HO4 31 0.272 0.497 0.233 - 1C1001 HO23 32 0.150 0.576 0.527 - 1C1001 HO12 33 0.136 0.880 0.522 - 1C1001 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1001.itp b/package/ClayCode/data/data/UCS/CD11/C1001.itp deleted file mode 100644 index 17cdbfde..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1001.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1001 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1001 ST1 1 2.100000 28.090000 - 2 at 1 C1001 AT2 2 1.575002 26.980000 - 3 st 1 C1001 ST3 3 2.100000 28.090000 - 4 st 1 C1001 ST4 4 2.100000 28.090000 - 5 ob 1 C1001 OB11 5 -1.049989 16.000000 - 6 ob 1 C1001 OB44 6 -1.049989 16.000000 - 7 ob 1 C1001 OB14 7 -1.049989 16.000000 - 8 obts 1 C1001 OBT12 8 -1.168789 16.000000 - 9 ob 1 C1001 OB43 9 -1.049989 16.000000 - 10 ob 1 C1001 OB6 10 -1.049989 16.000000 - 11 obts 1 C1001 OBT22 11 -1.168789 16.000000 - 12 obts 1 C1001 OBT23 12 -1.168789 16.000000 - 13 ob 1 C1001 OB9 13 -1.049989 16.000000 - 14 obts 1 C1001 OBT21 14 -1.168789 16.000000 - 15 ao 1 C1001 AO3 15 1.575000 26.980000 - 16 ao 1 C1001 AO4 16 1.575000 26.980000 - 17 ao 1 C1001 AO1 17 1.575000 26.980000 - 18 ao 1 C1001 AO2 18 1.575000 26.980000 - 19 oh 1 C1001 OH4 19 -0.949989 16.000000 - 20 oh 1 C1001 OH23 20 -0.949989 16.000000 - 21 oh 1 C1001 OH12 21 -0.949989 16.000000 - 22 oh 1 C1001 OH3 22 -0.949989 16.000000 - 23 oh 1 C1001 OH2 23 -0.949989 16.000000 - 24 oh 1 C1001 OH41 24 -0.949989 16.000000 - 25 oh 1 C1001 OH34 25 -0.949989 16.000000 - 26 oh 1 C1001 OH1 26 -0.949989 16.000000 - 27 ho 1 C1001 HO2 27 0.425000 1.008000 - 28 ho 1 C1001 HO41 28 0.425000 1.008000 - 29 ho 1 C1001 HO34 29 0.425000 1.008000 - 30 ho 1 C1001 HO3 30 0.425000 1.008000 - 31 ho 1 C1001 HO4 31 0.425000 1.008000 - 32 ho 1 C1001 HO23 32 0.425000 1.008000 - 33 ho 1 C1001 HO12 33 0.425000 1.008000 - 34 ho 1 C1001 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1002.gro b/package/ClayCode/data/data/UCS/CD11/C1002.gro deleted file mode 100644 index 5d9ccbda..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1002.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1002 - 34 - 1C1002 ST1 1 0.237 0.749 0.065 - 1C1002 ST2 2 -0.015 0.594 0.067 - 1C1002 ST3 3 -0.022 0.301 0.065 - 1C1002 AT4 4 0.244 0.147 0.067 - 1C1002 OB11 5 0.225 0.751 0.226 - 1C1002OBT44 6 0.255 0.135 0.227 - 1C1002OBT14 7 0.258 0.000 0.000 - 1C1002 OB12 8 -0.156 0.651 0.021 - 1C1002OBT43 9 0.360 0.236 0.001 - 1C1002 OB6 10 0.480 0.304 0.226 - 1C1002 OB22 11 -0.005 0.582 0.227 - 1C1002 OB23 12 0.002 0.447 0.000 - 1C1002 OBT9 13 0.100 0.204 0.021 - 1C1002 OB21 14 0.104 0.683 0.001 - 1C1002 AO3 15 0.061 0.433 0.332 - 1C1002 AO4 16 0.321 0.283 0.332 - 1C1002 AO1 17 0.320 0.880 0.332 - 1C1002 AO2 18 0.064 0.730 0.332 - 1C1002 OH4 19 0.223 0.413 0.232 - 1C1002 OH23 20 0.123 0.581 0.433 - 1C1002 OH12 21 0.164 0.855 0.431 - 1C1002 OH3 22 0.162 0.306 0.434 - 1C1002 OH2 23 -0.035 0.860 0.232 - 1C1002 OH41 24 0.379 0.134 0.433 - 1C1002 OH34 25 0.420 0.408 0.431 - 1C1002 OH1 26 -0.095 0.753 0.434 - 1C1002 HO2 27 0.015 0.940 0.233 - 1C1002 HO41 28 0.410 0.129 0.527 - 1C1002 HO34 29 0.400 0.434 0.522 - 1C1002 HO3 30 0.137 0.264 0.519 - 1C1002 HO4 31 0.272 0.497 0.233 - 1C1002 HO23 32 0.150 0.576 0.527 - 1C1002 HO12 33 0.136 0.880 0.522 - 1C1002 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1002.itp b/package/ClayCode/data/data/UCS/CD11/C1002.itp deleted file mode 100644 index 200b26b4..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1002.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1002 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1002 ST1 1 2.100000 28.090000 - 2 st 1 C1002 ST2 2 2.100000 28.090000 - 3 st 1 C1002 ST3 3 2.100000 28.090000 - 4 at 1 C1002 AT4 4 1.575002 26.980000 - 5 ob 1 C1002 OB11 5 -1.049989 16.000000 - 6 obts 1 C1002 OBT44 6 -1.168789 16.000000 - 7 obts 1 C1002 OBT14 7 -1.168789 16.000000 - 8 ob 1 C1002 OB12 8 -1.049989 16.000000 - 9 obts 1 C1002 OBT43 9 -1.168789 16.000000 - 10 ob 1 C1002 OB6 10 -1.049989 16.000000 - 11 ob 1 C1002 OB22 11 -1.049989 16.000000 - 12 ob 1 C1002 OB23 12 -1.049989 16.000000 - 13 obts 1 C1002 OBT9 13 -1.168789 16.000000 - 14 ob 1 C1002 OB21 14 -1.049989 16.000000 - 15 ao 1 C1002 AO3 15 1.575000 26.980000 - 16 ao 1 C1002 AO4 16 1.575000 26.980000 - 17 ao 1 C1002 AO1 17 1.575000 26.980000 - 18 ao 1 C1002 AO2 18 1.575000 26.980000 - 19 oh 1 C1002 OH4 19 -0.949989 16.000000 - 20 oh 1 C1002 OH23 20 -0.949989 16.000000 - 21 oh 1 C1002 OH12 21 -0.949989 16.000000 - 22 oh 1 C1002 OH3 22 -0.949989 16.000000 - 23 oh 1 C1002 OH2 23 -0.949989 16.000000 - 24 oh 1 C1002 OH41 24 -0.949989 16.000000 - 25 oh 1 C1002 OH34 25 -0.949989 16.000000 - 26 oh 1 C1002 OH1 26 -0.949989 16.000000 - 27 ho 1 C1002 HO2 27 0.425000 1.008000 - 28 ho 1 C1002 HO41 28 0.425000 1.008000 - 29 ho 1 C1002 HO34 29 0.425000 1.008000 - 30 ho 1 C1002 HO3 30 0.425000 1.008000 - 31 ho 1 C1002 HO4 31 0.425000 1.008000 - 32 ho 1 C1002 HO23 32 0.425000 1.008000 - 33 ho 1 C1002 HO12 33 0.425000 1.008000 - 34 ho 1 C1002 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1003.gro b/package/ClayCode/data/data/UCS/CD11/C1003.gro deleted file mode 100644 index a7ec7429..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1003.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1003 - 34 - 1C1003 ST1 1 0.237 0.749 0.065 - 1C1003 FET2 2 -0.015 0.594 0.067 - 1C1003 ST3 3 -0.022 0.301 0.065 - 1C1003 ST4 4 0.244 0.147 0.067 - 1C1003 OB11 5 0.225 0.751 0.226 - 1C1003 OB44 6 0.255 0.135 0.227 - 1C1003 OB14 7 0.258 0.000 0.000 - 1C1003OBT12 8 -0.156 0.651 0.021 - 1C1003 OB43 9 0.360 0.236 0.001 - 1C1003 OB6 10 0.480 0.304 0.226 - 1C1003OBT22 11 -0.005 0.582 0.227 - 1C1003OBT23 12 0.002 0.447 0.000 - 1C1003 OB9 13 0.100 0.204 0.021 - 1C1003OBT21 14 0.104 0.683 0.001 - 1C1003 AO3 15 0.061 0.433 0.332 - 1C1003 AO4 16 0.321 0.283 0.332 - 1C1003 AO1 17 0.320 0.880 0.332 - 1C1003 AO2 18 0.064 0.730 0.332 - 1C1003 OH4 19 0.223 0.413 0.232 - 1C1003 OH23 20 0.123 0.581 0.433 - 1C1003 OH12 21 0.164 0.855 0.431 - 1C1003 OH3 22 0.162 0.306 0.434 - 1C1003 OH2 23 -0.035 0.860 0.232 - 1C1003 OH41 24 0.379 0.134 0.433 - 1C1003 OH34 25 0.420 0.408 0.431 - 1C1003 OH1 26 -0.095 0.753 0.434 - 1C1003 HO2 27 0.015 0.940 0.233 - 1C1003 HO41 28 0.410 0.129 0.527 - 1C1003 HO34 29 0.400 0.434 0.522 - 1C1003 HO3 30 0.137 0.264 0.519 - 1C1003 HO4 31 0.272 0.497 0.233 - 1C1003 HO23 32 0.150 0.576 0.527 - 1C1003 HO12 33 0.136 0.880 0.522 - 1C1003 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1003.itp b/package/ClayCode/data/data/UCS/CD11/C1003.itp deleted file mode 100644 index 02484abb..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1003.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1003 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1003 ST1 1 2.100000 28.090000 - 2 fet 1 C1003 FET2 2 1.575002 55.850000 - 3 st 1 C1003 ST3 3 2.100000 28.090000 - 4 st 1 C1003 ST4 4 2.100000 28.090000 - 5 ob 1 C1003 OB11 5 -1.049989 16.000000 - 6 ob 1 C1003 OB44 6 -1.049989 16.000000 - 7 ob 1 C1003 OB14 7 -1.049989 16.000000 - 8 obts 1 C1003 OBT12 8 -1.168789 16.000000 - 9 ob 1 C1003 OB43 9 -1.049989 16.000000 - 10 ob 1 C1003 OB6 10 -1.049989 16.000000 - 11 obts 1 C1003 OBT22 11 -1.168789 16.000000 - 12 obts 1 C1003 OBT23 12 -1.168789 16.000000 - 13 ob 1 C1003 OB9 13 -1.049989 16.000000 - 14 obts 1 C1003 OBT21 14 -1.168789 16.000000 - 15 ao 1 C1003 AO3 15 1.575000 26.980000 - 16 ao 1 C1003 AO4 16 1.575000 26.980000 - 17 ao 1 C1003 AO1 17 1.575000 26.980000 - 18 ao 1 C1003 AO2 18 1.575000 26.980000 - 19 oh 1 C1003 OH4 19 -0.949989 16.000000 - 20 oh 1 C1003 OH23 20 -0.949989 16.000000 - 21 oh 1 C1003 OH12 21 -0.949989 16.000000 - 22 oh 1 C1003 OH3 22 -0.949989 16.000000 - 23 oh 1 C1003 OH2 23 -0.949989 16.000000 - 24 oh 1 C1003 OH41 24 -0.949989 16.000000 - 25 oh 1 C1003 OH34 25 -0.949989 16.000000 - 26 oh 1 C1003 OH1 26 -0.949989 16.000000 - 27 ho 1 C1003 HO2 27 0.425000 1.008000 - 28 ho 1 C1003 HO41 28 0.425000 1.008000 - 29 ho 1 C1003 HO34 29 0.425000 1.008000 - 30 ho 1 C1003 HO3 30 0.425000 1.008000 - 31 ho 1 C1003 HO4 31 0.425000 1.008000 - 32 ho 1 C1003 HO23 32 0.425000 1.008000 - 33 ho 1 C1003 HO12 33 0.425000 1.008000 - 34 ho 1 C1003 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1004.gro b/package/ClayCode/data/data/UCS/CD11/C1004.gro deleted file mode 100644 index 617bb8c1..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1004.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1004 - 34 - 1C1004 ST1 1 0.237 0.749 0.065 - 1C1004 ST2 2 -0.015 0.594 0.067 - 1C1004 ST3 3 -0.022 0.301 0.065 - 1C1004 FET4 4 0.244 0.147 0.067 - 1C1004 OB11 5 0.225 0.751 0.226 - 1C1004OBT44 6 0.255 0.135 0.227 - 1C1004OBT14 7 0.258 0.000 0.000 - 1C1004 OB12 8 -0.156 0.651 0.021 - 1C1004OBT43 9 0.360 0.236 0.001 - 1C1004 OB6 10 0.480 0.304 0.226 - 1C1004 OB22 11 -0.005 0.582 0.227 - 1C1004 OB23 12 0.002 0.447 0.000 - 1C1004 OBT9 13 0.100 0.204 0.021 - 1C1004 OB21 14 0.104 0.683 0.001 - 1C1004 AO3 15 0.061 0.433 0.332 - 1C1004 AO4 16 0.321 0.283 0.332 - 1C1004 AO1 17 0.320 0.880 0.332 - 1C1004 AO2 18 0.064 0.730 0.332 - 1C1004 OH4 19 0.223 0.413 0.232 - 1C1004 OH23 20 0.123 0.581 0.433 - 1C1004 OH12 21 0.164 0.855 0.431 - 1C1004 OH3 22 0.162 0.306 0.434 - 1C1004 OH2 23 -0.035 0.860 0.232 - 1C1004 OH41 24 0.379 0.134 0.433 - 1C1004 OH34 25 0.420 0.408 0.431 - 1C1004 OH1 26 -0.095 0.753 0.434 - 1C1004 HO2 27 0.015 0.940 0.233 - 1C1004 HO41 28 0.410 0.129 0.527 - 1C1004 HO34 29 0.400 0.434 0.522 - 1C1004 HO3 30 0.137 0.264 0.519 - 1C1004 HO4 31 0.272 0.497 0.233 - 1C1004 HO23 32 0.150 0.576 0.527 - 1C1004 HO12 33 0.136 0.880 0.522 - 1C1004 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1004.itp b/package/ClayCode/data/data/UCS/CD11/C1004.itp deleted file mode 100644 index bd12a49d..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1004.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1004 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1004 ST1 1 2.100000 28.090000 - 2 st 1 C1004 ST2 2 2.100000 28.090000 - 3 st 1 C1004 ST3 3 2.100000 28.090000 - 4 fet 1 C1004 FET4 4 1.575002 55.850000 - 5 ob 1 C1004 OB11 5 -1.049989 16.000000 - 6 obts 1 C1004 OBT44 6 -1.168789 16.000000 - 7 obts 1 C1004 OBT14 7 -1.168789 16.000000 - 8 ob 1 C1004 OB12 8 -1.049989 16.000000 - 9 obts 1 C1004 OBT43 9 -1.168789 16.000000 - 10 ob 1 C1004 OB6 10 -1.049989 16.000000 - 11 ob 1 C1004 OB22 11 -1.049989 16.000000 - 12 ob 1 C1004 OB23 12 -1.049989 16.000000 - 13 obts 1 C1004 OBT9 13 -1.168789 16.000000 - 14 ob 1 C1004 OB21 14 -1.049989 16.000000 - 15 ao 1 C1004 AO3 15 1.575000 26.980000 - 16 ao 1 C1004 AO4 16 1.575000 26.980000 - 17 ao 1 C1004 AO1 17 1.575000 26.980000 - 18 ao 1 C1004 AO2 18 1.575000 26.980000 - 19 oh 1 C1004 OH4 19 -0.949989 16.000000 - 20 oh 1 C1004 OH23 20 -0.949989 16.000000 - 21 oh 1 C1004 OH12 21 -0.949989 16.000000 - 22 oh 1 C1004 OH3 22 -0.949989 16.000000 - 23 oh 1 C1004 OH2 23 -0.949989 16.000000 - 24 oh 1 C1004 OH41 24 -0.949989 16.000000 - 25 oh 1 C1004 OH34 25 -0.949989 16.000000 - 26 oh 1 C1004 OH1 26 -0.949989 16.000000 - 27 ho 1 C1004 HO2 27 0.425000 1.008000 - 28 ho 1 C1004 HO41 28 0.425000 1.008000 - 29 ho 1 C1004 HO34 29 0.425000 1.008000 - 30 ho 1 C1004 HO3 30 0.425000 1.008000 - 31 ho 1 C1004 HO4 31 0.425000 1.008000 - 32 ho 1 C1004 HO23 32 0.425000 1.008000 - 33 ho 1 C1004 HO12 33 0.425000 1.008000 - 34 ho 1 C1004 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1005.gro b/package/ClayCode/data/data/UCS/CD11/C1005.gro deleted file mode 100644 index 08880aeb..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1005.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1005 - 34 - 1C1005 ST1 1 0.237 0.749 0.065 - 1C1005 ST2 2 -0.015 0.594 0.067 - 1C1005 ST3 3 -0.022 0.301 0.065 - 1C1005 ST4 4 0.244 0.147 0.067 - 1C1005 OB11 5 0.225 0.751 0.226 - 1C1005 OB44 6 0.255 0.135 0.227 - 1C1005 OB14 7 0.258 0.000 0.000 - 1C1005 OB12 8 -0.156 0.651 0.021 - 1C1005 OB43 9 0.360 0.236 0.001 - 1C1005 OB6 10 0.480 0.304 0.226 - 1C1005 OB22 11 -0.005 0.582 0.227 - 1C1005 OB23 12 0.002 0.447 0.000 - 1C1005 OB9 13 0.100 0.204 0.021 - 1C1005 OB21 14 0.104 0.683 0.001 - 1C1005 AO3 15 0.061 0.433 0.332 - 1C1005 FEO4 16 0.321 0.283 0.332 - 1C1005 AO1 17 0.320 0.880 0.332 - 1C1005 AO2 18 0.064 0.730 0.332 - 1C1005 OH4 19 0.223 0.413 0.232 - 1C1005 OH23 20 0.123 0.581 0.433 - 1C1005 OH12 21 0.164 0.855 0.431 - 1C1005 OH3 22 0.162 0.306 0.434 - 1C1005 OH2 23 -0.035 0.860 0.232 - 1C1005 OH41 24 0.379 0.134 0.433 - 1C1005 OH34 25 0.420 0.408 0.431 - 1C1005 OH1 26 -0.095 0.753 0.434 - 1C1005 HO2 27 0.015 0.940 0.233 - 1C1005 HO41 28 0.410 0.129 0.527 - 1C1005 HO34 29 0.400 0.434 0.522 - 1C1005 HO3 30 0.137 0.264 0.519 - 1C1005 HO4 31 0.272 0.497 0.233 - 1C1005 HO23 32 0.150 0.576 0.527 - 1C1005 HO12 33 0.136 0.880 0.522 - 1C1005 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1005.itp b/package/ClayCode/data/data/UCS/CD11/C1005.itp deleted file mode 100644 index 811ea251..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1005.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1005 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1005 ST1 1 2.100000 28.090000 - 2 st 1 C1005 ST2 2 2.100000 28.090000 - 3 st 1 C1005 ST3 3 2.100000 28.090000 - 4 st 1 C1005 ST4 4 2.100000 28.090000 - 5 ob 1 C1005 OB11 5 -1.050000 16.000000 - 6 ob 1 C1005 OB44 6 -1.050000 16.000000 - 7 ob 1 C1005 OB14 7 -1.050000 16.000000 - 8 ob 1 C1005 OB12 8 -1.050000 16.000000 - 9 ob 1 C1005 OB43 9 -1.050000 16.000000 - 10 ob 1 C1005 OB6 10 -1.050000 16.000000 - 11 ob 1 C1005 OB22 11 -1.050000 16.000000 - 12 ob 1 C1005 OB23 12 -1.050000 16.000000 - 13 ob 1 C1005 OB9 13 -1.050000 16.000000 - 14 ob 1 C1005 OB21 14 -1.050000 16.000000 - 15 ao 1 C1005 AO3 15 1.575000 26.980000 - 16 feo 1 C1005 FEO4 16 1.575000 55.850000 - 17 ao 1 C1005 AO1 17 1.575000 26.980000 - 18 ao 1 C1005 AO2 18 1.575000 26.980000 - 19 oh 1 C1005 OH4 19 -0.950000 16.000000 - 20 oh 1 C1005 OH23 20 -0.950000 16.000000 - 21 oh 1 C1005 OH12 21 -0.950000 16.000000 - 22 oh 1 C1005 OH3 22 -0.950000 16.000000 - 23 oh 1 C1005 OH2 23 -0.950000 16.000000 - 24 oh 1 C1005 OH41 24 -0.950000 16.000000 - 25 oh 1 C1005 OH34 25 -0.950000 16.000000 - 26 oh 1 C1005 OH1 26 -0.950000 16.000000 - 27 ho 1 C1005 HO2 27 0.425000 1.008000 - 28 ho 1 C1005 HO41 28 0.425000 1.008000 - 29 ho 1 C1005 HO34 29 0.425000 1.008000 - 30 ho 1 C1005 HO3 30 0.425000 1.008000 - 31 ho 1 C1005 HO4 31 0.425000 1.008000 - 32 ho 1 C1005 HO23 32 0.425000 1.008000 - 33 ho 1 C1005 HO12 33 0.425000 1.008000 - 34 ho 1 C1005 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1006.gro b/package/ClayCode/data/data/UCS/CD11/C1006.gro deleted file mode 100644 index ad4d2d00..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1006.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1006 - 34 - 1C1006 ST1 1 0.237 0.749 0.065 - 1C1006 ST2 2 -0.015 0.594 0.067 - 1C1006 ST3 3 -0.022 0.301 0.065 - 1C1006 ST4 4 0.244 0.147 0.067 - 1C1006 OB11 5 0.225 0.751 0.226 - 1C1006 OB44 6 0.255 0.135 0.227 - 1C1006 OB14 7 0.258 0.000 0.000 - 1C1006 OB12 8 -0.156 0.651 0.021 - 1C1006 OB43 9 0.360 0.236 0.001 - 1C1006 OB6 10 0.480 0.304 0.226 - 1C1006 OB22 11 -0.005 0.582 0.227 - 1C1006 OB23 12 0.002 0.447 0.000 - 1C1006 OB9 13 0.100 0.204 0.021 - 1C1006 OB21 14 0.104 0.683 0.001 - 1C1006 AO3 15 0.061 0.433 0.332 - 1C1006 AO4 16 0.321 0.283 0.332 - 1C1006 AO1 17 0.320 0.880 0.332 - 1C1006 FEO2 18 0.064 0.730 0.332 - 1C1006 OH4 19 0.223 0.413 0.232 - 1C1006 OH23 20 0.123 0.581 0.433 - 1C1006 OH12 21 0.164 0.855 0.431 - 1C1006 OH3 22 0.162 0.306 0.434 - 1C1006 OH2 23 -0.035 0.860 0.232 - 1C1006 OH41 24 0.379 0.134 0.433 - 1C1006 OH34 25 0.420 0.408 0.431 - 1C1006 OH1 26 -0.095 0.753 0.434 - 1C1006 HO2 27 0.015 0.940 0.233 - 1C1006 HO41 28 0.410 0.129 0.527 - 1C1006 HO34 29 0.400 0.434 0.522 - 1C1006 HO3 30 0.137 0.264 0.519 - 1C1006 HO4 31 0.272 0.497 0.233 - 1C1006 HO23 32 0.150 0.576 0.527 - 1C1006 HO12 33 0.136 0.880 0.522 - 1C1006 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1006.itp b/package/ClayCode/data/data/UCS/CD11/C1006.itp deleted file mode 100644 index aecc7bc7..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1006.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1006 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1006 ST1 1 2.100000 28.090000 - 2 st 1 C1006 ST2 2 2.100000 28.090000 - 3 st 1 C1006 ST3 3 2.100000 28.090000 - 4 st 1 C1006 ST4 4 2.100000 28.090000 - 5 ob 1 C1006 OB11 5 -1.050000 16.000000 - 6 ob 1 C1006 OB44 6 -1.050000 16.000000 - 7 ob 1 C1006 OB14 7 -1.050000 16.000000 - 8 ob 1 C1006 OB12 8 -1.050000 16.000000 - 9 ob 1 C1006 OB43 9 -1.050000 16.000000 - 10 ob 1 C1006 OB6 10 -1.050000 16.000000 - 11 ob 1 C1006 OB22 11 -1.050000 16.000000 - 12 ob 1 C1006 OB23 12 -1.050000 16.000000 - 13 ob 1 C1006 OB9 13 -1.050000 16.000000 - 14 ob 1 C1006 OB21 14 -1.050000 16.000000 - 15 ao 1 C1006 AO3 15 1.575000 26.980000 - 16 ao 1 C1006 AO4 16 1.575000 26.980000 - 17 ao 1 C1006 AO1 17 1.575000 26.980000 - 18 feo 1 C1006 FEO2 18 1.575000 55.850000 - 19 oh 1 C1006 OH4 19 -0.950000 16.000000 - 20 oh 1 C1006 OH23 20 -0.950000 16.000000 - 21 oh 1 C1006 OH12 21 -0.950000 16.000000 - 22 oh 1 C1006 OH3 22 -0.950000 16.000000 - 23 oh 1 C1006 OH2 23 -0.950000 16.000000 - 24 oh 1 C1006 OH41 24 -0.950000 16.000000 - 25 oh 1 C1006 OH34 25 -0.950000 16.000000 - 26 oh 1 C1006 OH1 26 -0.950000 16.000000 - 27 ho 1 C1006 HO2 27 0.425000 1.008000 - 28 ho 1 C1006 HO41 28 0.425000 1.008000 - 29 ho 1 C1006 HO34 29 0.425000 1.008000 - 30 ho 1 C1006 HO3 30 0.425000 1.008000 - 31 ho 1 C1006 HO4 31 0.425000 1.008000 - 32 ho 1 C1006 HO23 32 0.425000 1.008000 - 33 ho 1 C1006 HO12 33 0.425000 1.008000 - 34 ho 1 C1006 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1007.gro b/package/ClayCode/data/data/UCS/CD11/C1007.gro deleted file mode 100644 index dc07920c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1007.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1007 - 34 - 1C1007 ST1 1 0.237 0.749 0.065 - 1C1007 ST2 2 -0.015 0.594 0.067 - 1C1007 ST3 3 -0.022 0.301 0.065 - 1C1007 ST4 4 0.244 0.147 0.067 - 1C1007 OB11 5 0.225 0.751 0.226 - 1C1007OBO44 6 0.255 0.135 0.227 - 1C1007 OB14 7 0.258 0.000 0.000 - 1C1007 OB12 8 -0.156 0.651 0.021 - 1C1007 OB43 9 0.360 0.236 0.001 - 1C1007 OBO6 10 0.480 0.304 0.226 - 1C1007 OB22 11 -0.005 0.582 0.227 - 1C1007 OB23 12 0.002 0.447 0.000 - 1C1007 OB9 13 0.100 0.204 0.021 - 1C1007 OB21 14 0.104 0.683 0.001 - 1C1007 AO3 15 0.061 0.433 0.332 - 1C1007 FE24 16 0.321 0.283 0.332 - 1C1007 AO1 17 0.320 0.880 0.332 - 1C1007 AO2 18 0.064 0.730 0.332 - 1C1007 OHS4 19 0.223 0.413 0.232 - 1C1007 OH23 20 0.123 0.581 0.433 - 1C1007 OH12 21 0.164 0.855 0.431 - 1C1007 OHS3 22 0.162 0.306 0.434 - 1C1007 OH2 23 -0.035 0.860 0.232 - 1C1007OHS41 24 0.379 0.134 0.433 - 1C1007OHS34 25 0.420 0.408 0.431 - 1C1007 OH1 26 -0.095 0.753 0.434 - 1C1007 HO2 27 0.015 0.940 0.233 - 1C1007 HO41 28 0.410 0.129 0.527 - 1C1007 HO34 29 0.400 0.434 0.522 - 1C1007 HO3 30 0.137 0.264 0.519 - 1C1007 HO4 31 0.272 0.497 0.233 - 1C1007 HO23 32 0.150 0.576 0.527 - 1C1007 HO12 33 0.136 0.880 0.522 - 1C1007 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1007.itp b/package/ClayCode/data/data/UCS/CD11/C1007.itp deleted file mode 100644 index 9b0acb61..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1007.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1007 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1007 ST1 1 2.100000 28.090000 - 2 st 1 C1007 ST2 2 2.100000 28.090000 - 3 st 1 C1007 ST3 3 2.100000 28.090000 - 4 st 1 C1007 ST4 4 2.100000 28.090000 - 5 ob 1 C1007 OB11 5 -1.050011 16.000000 - 6 obos 1 C1007 OBO44 6 -1.180812 16.000000 - 7 ob 1 C1007 OB14 7 -1.050011 16.000000 - 8 ob 1 C1007 OB12 8 -1.050011 16.000000 - 9 ob 1 C1007 OB43 9 -1.050011 16.000000 - 10 obos 1 C1007 OBO6 10 -1.180812 16.000000 - 11 ob 1 C1007 OB22 11 -1.050011 16.000000 - 12 ob 1 C1007 OB23 12 -1.050011 16.000000 - 13 ob 1 C1007 OB9 13 -1.050011 16.000000 - 14 ob 1 C1007 OB21 14 -1.050011 16.000000 - 15 ao 1 C1007 AO3 15 1.575000 26.980000 - 16 fe2 1 C1007 FE24 16 1.360000 55.850000 - 17 ao 1 C1007 AO1 17 1.575000 26.980000 - 18 ao 1 C1007 AO2 18 1.575000 26.980000 - 19 ohs 1 C1007 OHS4 19 -1.080811 16.000000 - 20 oh 1 C1007 OH23 20 -0.950011 16.000000 - 21 oh 1 C1007 OH12 21 -0.950011 16.000000 - 22 ohs 1 C1007 OHS3 22 -1.080811 16.000000 - 23 oh 1 C1007 OH2 23 -0.950011 16.000000 - 24 ohs 1 C1007 OHS41 24 -1.080811 16.000000 - 25 ohs 1 C1007 OHS34 25 -1.080811 16.000000 - 26 oh 1 C1007 OH1 26 -0.950011 16.000000 - 27 ho 1 C1007 HO2 27 0.425000 1.008000 - 28 ho 1 C1007 HO41 28 0.425000 1.008000 - 29 ho 1 C1007 HO34 29 0.425000 1.008000 - 30 ho 1 C1007 HO3 30 0.425000 1.008000 - 31 ho 1 C1007 HO4 31 0.425000 1.008000 - 32 ho 1 C1007 HO23 32 0.425000 1.008000 - 33 ho 1 C1007 HO12 33 0.425000 1.008000 - 34 ho 1 C1007 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1008.gro b/package/ClayCode/data/data/UCS/CD11/C1008.gro deleted file mode 100644 index 08a3b418..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1008.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1008 - 34 - 1C1008 ST1 1 0.237 0.749 0.065 - 1C1008 ST2 2 -0.015 0.594 0.067 - 1C1008 ST3 3 -0.022 0.301 0.065 - 1C1008 ST4 4 0.244 0.147 0.067 - 1C1008OBO11 5 0.225 0.751 0.226 - 1C1008 OB44 6 0.255 0.135 0.227 - 1C1008 OB14 7 0.258 0.000 0.000 - 1C1008 OB12 8 -0.156 0.651 0.021 - 1C1008 OB43 9 0.360 0.236 0.001 - 1C1008 OB6 10 0.480 0.304 0.226 - 1C1008OBO22 11 -0.005 0.582 0.227 - 1C1008 OB23 12 0.002 0.447 0.000 - 1C1008 OB9 13 0.100 0.204 0.021 - 1C1008 OB21 14 0.104 0.683 0.001 - 1C1008 AO3 15 0.061 0.433 0.332 - 1C1008 AO4 16 0.321 0.283 0.332 - 1C1008 AO1 17 0.320 0.880 0.332 - 1C1008 FE22 18 0.064 0.730 0.332 - 1C1008 OH4 19 0.223 0.413 0.232 - 1C1008OHS23 20 0.123 0.581 0.433 - 1C1008OHS12 21 0.164 0.855 0.431 - 1C1008 OH3 22 0.162 0.306 0.434 - 1C1008 OHS2 23 -0.035 0.860 0.232 - 1C1008 OH41 24 0.379 0.134 0.433 - 1C1008 OH34 25 0.420 0.408 0.431 - 1C1008 OHS1 26 -0.095 0.753 0.434 - 1C1008 HO2 27 0.015 0.940 0.233 - 1C1008 HO41 28 0.410 0.129 0.527 - 1C1008 HO34 29 0.400 0.434 0.522 - 1C1008 HO3 30 0.137 0.264 0.519 - 1C1008 HO4 31 0.272 0.497 0.233 - 1C1008 HO23 32 0.150 0.576 0.527 - 1C1008 HO12 33 0.136 0.880 0.522 - 1C1008 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1008.itp b/package/ClayCode/data/data/UCS/CD11/C1008.itp deleted file mode 100644 index cbac2a31..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1008.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1008 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1008 ST1 1 2.100000 28.090000 - 2 st 1 C1008 ST2 2 2.100000 28.090000 - 3 st 1 C1008 ST3 3 2.100000 28.090000 - 4 st 1 C1008 ST4 4 2.100000 28.090000 - 5 obos 1 C1008 OBO11 5 -1.180812 16.000000 - 6 ob 1 C1008 OB44 6 -1.050011 16.000000 - 7 ob 1 C1008 OB14 7 -1.050011 16.000000 - 8 ob 1 C1008 OB12 8 -1.050011 16.000000 - 9 ob 1 C1008 OB43 9 -1.050011 16.000000 - 10 ob 1 C1008 OB6 10 -1.050011 16.000000 - 11 obos 1 C1008 OBO22 11 -1.180812 16.000000 - 12 ob 1 C1008 OB23 12 -1.050011 16.000000 - 13 ob 1 C1008 OB9 13 -1.050011 16.000000 - 14 ob 1 C1008 OB21 14 -1.050011 16.000000 - 15 ao 1 C1008 AO3 15 1.575000 26.980000 - 16 ao 1 C1008 AO4 16 1.575000 26.980000 - 17 ao 1 C1008 AO1 17 1.575000 26.980000 - 18 fe2 1 C1008 FE22 18 1.360000 55.850000 - 19 oh 1 C1008 OH4 19 -0.950011 16.000000 - 20 ohs 1 C1008 OHS23 20 -1.080811 16.000000 - 21 ohs 1 C1008 OHS12 21 -1.080811 16.000000 - 22 oh 1 C1008 OH3 22 -0.950011 16.000000 - 23 ohs 1 C1008 OHS2 23 -1.080811 16.000000 - 24 oh 1 C1008 OH41 24 -0.950011 16.000000 - 25 oh 1 C1008 OH34 25 -0.950011 16.000000 - 26 ohs 1 C1008 OHS1 26 -1.080811 16.000000 - 27 ho 1 C1008 HO2 27 0.425000 1.008000 - 28 ho 1 C1008 HO41 28 0.425000 1.008000 - 29 ho 1 C1008 HO34 29 0.425000 1.008000 - 30 ho 1 C1008 HO3 30 0.425000 1.008000 - 31 ho 1 C1008 HO4 31 0.425000 1.008000 - 32 ho 1 C1008 HO23 32 0.425000 1.008000 - 33 ho 1 C1008 HO12 33 0.425000 1.008000 - 34 ho 1 C1008 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1009.gro b/package/ClayCode/data/data/UCS/CD11/C1009.gro deleted file mode 100644 index 18231b59..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1009.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1009 - 34 - 1C1009 ST1 1 0.237 0.749 0.065 - 1C1009 ST2 2 -0.015 0.594 0.067 - 1C1009 ST3 3 -0.022 0.301 0.065 - 1C1009 ST4 4 0.244 0.147 0.067 - 1C1009 OB11 5 0.225 0.751 0.226 - 1C1009OBO44 6 0.255 0.135 0.227 - 1C1009 OB14 7 0.258 0.000 0.000 - 1C1009 OB12 8 -0.156 0.651 0.021 - 1C1009 OB43 9 0.360 0.236 0.001 - 1C1009 OBO6 10 0.480 0.304 0.226 - 1C1009 OB22 11 -0.005 0.582 0.227 - 1C1009 OB23 12 0.002 0.447 0.000 - 1C1009 OB9 13 0.100 0.204 0.021 - 1C1009 OB21 14 0.104 0.683 0.001 - 1C1009 AO3 15 0.061 0.433 0.332 - 1C1009 MGO4 16 0.321 0.283 0.332 - 1C1009 AO1 17 0.320 0.880 0.332 - 1C1009 AO2 18 0.064 0.730 0.332 - 1C1009 OHS4 19 0.223 0.413 0.232 - 1C1009 OH23 20 0.123 0.581 0.433 - 1C1009 OH12 21 0.164 0.855 0.431 - 1C1009 OHS3 22 0.162 0.306 0.434 - 1C1009 OH2 23 -0.035 0.860 0.232 - 1C1009OHS41 24 0.379 0.134 0.433 - 1C1009OHS34 25 0.420 0.408 0.431 - 1C1009 OH1 26 -0.095 0.753 0.434 - 1C1009 HO2 27 0.015 0.940 0.233 - 1C1009 HO41 28 0.410 0.129 0.527 - 1C1009 HO34 29 0.400 0.434 0.522 - 1C1009 HO3 30 0.137 0.264 0.519 - 1C1009 HO4 31 0.272 0.497 0.233 - 1C1009 HO23 32 0.150 0.576 0.527 - 1C1009 HO12 33 0.136 0.880 0.522 - 1C1009 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1009.itp b/package/ClayCode/data/data/UCS/CD11/C1009.itp deleted file mode 100644 index 4629ed24..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1009.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1009 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1009 ST1 1 2.100000 28.090000 - 2 st 1 C1009 ST2 2 2.100000 28.090000 - 3 st 1 C1009 ST3 3 2.100000 28.090000 - 4 st 1 C1009 ST4 4 2.100000 28.090000 - 5 ob 1 C1009 OB11 5 -1.050011 16.000000 - 6 obos 1 C1009 OBO44 6 -1.180812 16.000000 - 7 ob 1 C1009 OB14 7 -1.050011 16.000000 - 8 ob 1 C1009 OB12 8 -1.050011 16.000000 - 9 ob 1 C1009 OB43 9 -1.050011 16.000000 - 10 obos 1 C1009 OBO6 10 -1.180812 16.000000 - 11 ob 1 C1009 OB22 11 -1.050011 16.000000 - 12 ob 1 C1009 OB23 12 -1.050011 16.000000 - 13 ob 1 C1009 OB9 13 -1.050011 16.000000 - 14 ob 1 C1009 OB21 14 -1.050011 16.000000 - 15 ao 1 C1009 AO3 15 1.575000 26.980000 - 16 mgo 1 C1009 MGO4 16 1.360000 24.310000 - 17 ao 1 C1009 AO1 17 1.575000 26.980000 - 18 ao 1 C1009 AO2 18 1.575000 26.980000 - 19 ohs 1 C1009 OHS4 19 -1.080811 16.000000 - 20 oh 1 C1009 OH23 20 -0.950011 16.000000 - 21 oh 1 C1009 OH12 21 -0.950011 16.000000 - 22 ohs 1 C1009 OHS3 22 -1.080811 16.000000 - 23 oh 1 C1009 OH2 23 -0.950011 16.000000 - 24 ohs 1 C1009 OHS41 24 -1.080811 16.000000 - 25 ohs 1 C1009 OHS34 25 -1.080811 16.000000 - 26 oh 1 C1009 OH1 26 -0.950011 16.000000 - 27 ho 1 C1009 HO2 27 0.425000 1.008000 - 28 ho 1 C1009 HO41 28 0.425000 1.008000 - 29 ho 1 C1009 HO34 29 0.425000 1.008000 - 30 ho 1 C1009 HO3 30 0.425000 1.008000 - 31 ho 1 C1009 HO4 31 0.425000 1.008000 - 32 ho 1 C1009 HO23 32 0.425000 1.008000 - 33 ho 1 C1009 HO12 33 0.425000 1.008000 - 34 ho 1 C1009 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1010.gro b/package/ClayCode/data/data/UCS/CD11/C1010.gro deleted file mode 100644 index a8880213..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1010.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1010 - 34 - 1C1010 ST1 1 0.237 0.749 0.065 - 1C1010 ST2 2 -0.015 0.594 0.067 - 1C1010 ST3 3 -0.022 0.301 0.065 - 1C1010 ST4 4 0.244 0.147 0.067 - 1C1010OBO11 5 0.225 0.751 0.226 - 1C1010 OB44 6 0.255 0.135 0.227 - 1C1010 OB14 7 0.258 0.000 0.000 - 1C1010 OB12 8 -0.156 0.651 0.021 - 1C1010 OB43 9 0.360 0.236 0.001 - 1C1010 OB6 10 0.480 0.304 0.226 - 1C1010OBO22 11 -0.005 0.582 0.227 - 1C1010 OB23 12 0.002 0.447 0.000 - 1C1010 OB9 13 0.100 0.204 0.021 - 1C1010 OB21 14 0.104 0.683 0.001 - 1C1010 AO3 15 0.061 0.433 0.332 - 1C1010 AO4 16 0.321 0.283 0.332 - 1C1010 AO1 17 0.320 0.880 0.332 - 1C1010 MGO2 18 0.064 0.730 0.332 - 1C1010 OH4 19 0.223 0.413 0.232 - 1C1010OHS23 20 0.123 0.581 0.433 - 1C1010OHS12 21 0.164 0.855 0.431 - 1C1010 OH3 22 0.162 0.306 0.434 - 1C1010 OHS2 23 -0.035 0.860 0.232 - 1C1010 OH41 24 0.379 0.134 0.433 - 1C1010 OH34 25 0.420 0.408 0.431 - 1C1010 OHS1 26 -0.095 0.753 0.434 - 1C1010 HO2 27 0.015 0.940 0.233 - 1C1010 HO41 28 0.410 0.129 0.527 - 1C1010 HO34 29 0.400 0.434 0.522 - 1C1010 HO3 30 0.137 0.264 0.519 - 1C1010 HO4 31 0.272 0.497 0.233 - 1C1010 HO23 32 0.150 0.576 0.527 - 1C1010 HO12 33 0.136 0.880 0.522 - 1C1010 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1010.itp b/package/ClayCode/data/data/UCS/CD11/C1010.itp deleted file mode 100644 index d00d2812..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1010.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1010 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1010 ST1 1 2.100000 28.090000 - 2 st 1 C1010 ST2 2 2.100000 28.090000 - 3 st 1 C1010 ST3 3 2.100000 28.090000 - 4 st 1 C1010 ST4 4 2.100000 28.090000 - 5 obos 1 C1010 OBO11 5 -1.180812 16.000000 - 6 ob 1 C1010 OB44 6 -1.050011 16.000000 - 7 ob 1 C1010 OB14 7 -1.050011 16.000000 - 8 ob 1 C1010 OB12 8 -1.050011 16.000000 - 9 ob 1 C1010 OB43 9 -1.050011 16.000000 - 10 ob 1 C1010 OB6 10 -1.050011 16.000000 - 11 obos 1 C1010 OBO22 11 -1.180812 16.000000 - 12 ob 1 C1010 OB23 12 -1.050011 16.000000 - 13 ob 1 C1010 OB9 13 -1.050011 16.000000 - 14 ob 1 C1010 OB21 14 -1.050011 16.000000 - 15 ao 1 C1010 AO3 15 1.575000 26.980000 - 16 ao 1 C1010 AO4 16 1.575000 26.980000 - 17 ao 1 C1010 AO1 17 1.575000 26.980000 - 18 mgo 1 C1010 MGO2 18 1.360000 24.310000 - 19 oh 1 C1010 OH4 19 -0.950011 16.000000 - 20 ohs 1 C1010 OHS23 20 -1.080811 16.000000 - 21 ohs 1 C1010 OHS12 21 -1.080811 16.000000 - 22 oh 1 C1010 OH3 22 -0.950011 16.000000 - 23 ohs 1 C1010 OHS2 23 -1.080811 16.000000 - 24 oh 1 C1010 OH41 24 -0.950011 16.000000 - 25 oh 1 C1010 OH34 25 -0.950011 16.000000 - 26 ohs 1 C1010 OHS1 26 -1.080811 16.000000 - 27 ho 1 C1010 HO2 27 0.425000 1.008000 - 28 ho 1 C1010 HO41 28 0.425000 1.008000 - 29 ho 1 C1010 HO34 29 0.425000 1.008000 - 30 ho 1 C1010 HO3 30 0.425000 1.008000 - 31 ho 1 C1010 HO4 31 0.425000 1.008000 - 32 ho 1 C1010 HO23 32 0.425000 1.008000 - 33 ho 1 C1010 HO12 33 0.425000 1.008000 - 34 ho 1 C1010 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1011.gro b/package/ClayCode/data/data/UCS/CD11/C1011.gro deleted file mode 100644 index 1610edae..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1011.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1011 - 34 - 1C1011 ST1 1 0.237 0.749 0.065 - 1C1011 AT2 2 -0.015 0.594 0.067 - 1C1011 ST3 3 -0.022 0.301 0.065 - 1C1011 AT4 4 0.244 0.147 0.067 - 1C1011 OB11 5 0.225 0.751 0.226 - 1C1011OBT44 6 0.255 0.135 0.227 - 1C1011OBT14 7 0.258 0.000 0.000 - 1C1011OBT12 8 -0.156 0.651 0.021 - 1C1011OBT43 9 0.360 0.236 0.001 - 1C1011 OB6 10 0.480 0.304 0.226 - 1C1011OBT22 11 -0.005 0.582 0.227 - 1C1011OBT23 12 0.002 0.447 0.000 - 1C1011 OBT9 13 0.100 0.204 0.021 - 1C1011OBT21 14 0.104 0.683 0.001 - 1C1011 AO3 15 0.061 0.433 0.332 - 1C1011 AO4 16 0.321 0.283 0.332 - 1C1011 AO1 17 0.320 0.880 0.332 - 1C1011 AO2 18 0.064 0.730 0.332 - 1C1011 OH4 19 0.223 0.413 0.232 - 1C1011 OH23 20 0.123 0.581 0.433 - 1C1011 OH12 21 0.164 0.855 0.431 - 1C1011 OH3 22 0.162 0.306 0.434 - 1C1011 OH2 23 -0.035 0.860 0.232 - 1C1011 OH41 24 0.379 0.134 0.433 - 1C1011 OH34 25 0.420 0.408 0.431 - 1C1011 OH1 26 -0.095 0.753 0.434 - 1C1011 HO2 27 0.015 0.940 0.233 - 1C1011 HO41 28 0.410 0.129 0.527 - 1C1011 HO34 29 0.400 0.434 0.522 - 1C1011 HO3 30 0.137 0.264 0.519 - 1C1011 HO4 31 0.272 0.497 0.233 - 1C1011 HO23 32 0.150 0.576 0.527 - 1C1011 HO12 33 0.136 0.880 0.522 - 1C1011 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1011.itp b/package/ClayCode/data/data/UCS/CD11/C1011.itp deleted file mode 100644 index 743dbb73..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1011.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1011 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1011 ST1 1 2.100000 28.090000 - 2 at 1 C1011 AT2 2 1.575000 26.980000 - 3 st 1 C1011 ST3 3 2.100000 28.090000 - 4 at 1 C1011 AT4 4 1.575000 26.980000 - 5 ob 1 C1011 OB11 5 -1.049978 16.000000 - 6 obts 1 C1011 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1011 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1011 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1011 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1011 OB6 10 -1.049978 16.000000 - 11 obts 1 C1011 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1011 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1011 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1011 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1011 AO3 15 1.575001 26.980000 - 16 ao 1 C1011 AO4 16 1.575001 26.980000 - 17 ao 1 C1011 AO1 17 1.575001 26.980000 - 18 ao 1 C1011 AO2 18 1.575001 26.980000 - 19 oh 1 C1011 OH4 19 -0.949978 16.000000 - 20 oh 1 C1011 OH23 20 -0.949978 16.000000 - 21 oh 1 C1011 OH12 21 -0.949978 16.000000 - 22 oh 1 C1011 OH3 22 -0.949978 16.000000 - 23 oh 1 C1011 OH2 23 -0.949978 16.000000 - 24 oh 1 C1011 OH41 24 -0.949978 16.000000 - 25 oh 1 C1011 OH34 25 -0.949978 16.000000 - 26 oh 1 C1011 OH1 26 -0.949978 16.000000 - 27 ho 1 C1011 HO2 27 0.425000 1.008000 - 28 ho 1 C1011 HO41 28 0.425000 1.008000 - 29 ho 1 C1011 HO34 29 0.425000 1.008000 - 30 ho 1 C1011 HO3 30 0.425000 1.008000 - 31 ho 1 C1011 HO4 31 0.425000 1.008000 - 32 ho 1 C1011 HO23 32 0.425000 1.008000 - 33 ho 1 C1011 HO12 33 0.425000 1.008000 - 34 ho 1 C1011 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1012.gro b/package/ClayCode/data/data/UCS/CD11/C1012.gro deleted file mode 100644 index 3613ea39..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1012.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1012 - 34 - 1C1012 ST1 1 0.237 0.749 0.065 - 1C1012 AT2 2 -0.015 0.594 0.067 - 1C1012 ST3 3 -0.022 0.301 0.065 - 1C1012 FET4 4 0.244 0.147 0.067 - 1C1012 OB11 5 0.225 0.751 0.226 - 1C1012OBT44 6 0.255 0.135 0.227 - 1C1012OBT14 7 0.258 0.000 0.000 - 1C1012OBT12 8 -0.156 0.651 0.021 - 1C1012OBT43 9 0.360 0.236 0.001 - 1C1012 OB6 10 0.480 0.304 0.226 - 1C1012OBT22 11 -0.005 0.582 0.227 - 1C1012OBT23 12 0.002 0.447 0.000 - 1C1012 OBT9 13 0.100 0.204 0.021 - 1C1012OBT21 14 0.104 0.683 0.001 - 1C1012 AO3 15 0.061 0.433 0.332 - 1C1012 AO4 16 0.321 0.283 0.332 - 1C1012 AO1 17 0.320 0.880 0.332 - 1C1012 AO2 18 0.064 0.730 0.332 - 1C1012 OH4 19 0.223 0.413 0.232 - 1C1012 OH23 20 0.123 0.581 0.433 - 1C1012 OH12 21 0.164 0.855 0.431 - 1C1012 OH3 22 0.162 0.306 0.434 - 1C1012 OH2 23 -0.035 0.860 0.232 - 1C1012 OH41 24 0.379 0.134 0.433 - 1C1012 OH34 25 0.420 0.408 0.431 - 1C1012 OH1 26 -0.095 0.753 0.434 - 1C1012 HO2 27 0.015 0.940 0.233 - 1C1012 HO41 28 0.410 0.129 0.527 - 1C1012 HO34 29 0.400 0.434 0.522 - 1C1012 HO3 30 0.137 0.264 0.519 - 1C1012 HO4 31 0.272 0.497 0.233 - 1C1012 HO23 32 0.150 0.576 0.527 - 1C1012 HO12 33 0.136 0.880 0.522 - 1C1012 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1012.itp b/package/ClayCode/data/data/UCS/CD11/C1012.itp deleted file mode 100644 index 8af8a580..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1012.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1012 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1012 ST1 1 2.100000 28.090000 - 2 at 1 C1012 AT2 2 1.575000 26.980000 - 3 st 1 C1012 ST3 3 2.100000 28.090000 - 4 fet 1 C1012 FET4 4 1.575000 55.850000 - 5 ob 1 C1012 OB11 5 -1.049978 16.000000 - 6 obts 1 C1012 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1012 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1012 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1012 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1012 OB6 10 -1.049978 16.000000 - 11 obts 1 C1012 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1012 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1012 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1012 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1012 AO3 15 1.575001 26.980000 - 16 ao 1 C1012 AO4 16 1.575001 26.980000 - 17 ao 1 C1012 AO1 17 1.575001 26.980000 - 18 ao 1 C1012 AO2 18 1.575001 26.980000 - 19 oh 1 C1012 OH4 19 -0.949978 16.000000 - 20 oh 1 C1012 OH23 20 -0.949978 16.000000 - 21 oh 1 C1012 OH12 21 -0.949978 16.000000 - 22 oh 1 C1012 OH3 22 -0.949978 16.000000 - 23 oh 1 C1012 OH2 23 -0.949978 16.000000 - 24 oh 1 C1012 OH41 24 -0.949978 16.000000 - 25 oh 1 C1012 OH34 25 -0.949978 16.000000 - 26 oh 1 C1012 OH1 26 -0.949978 16.000000 - 27 ho 1 C1012 HO2 27 0.425000 1.008000 - 28 ho 1 C1012 HO41 28 0.425000 1.008000 - 29 ho 1 C1012 HO34 29 0.425000 1.008000 - 30 ho 1 C1012 HO3 30 0.425000 1.008000 - 31 ho 1 C1012 HO4 31 0.425000 1.008000 - 32 ho 1 C1012 HO23 32 0.425000 1.008000 - 33 ho 1 C1012 HO12 33 0.425000 1.008000 - 34 ho 1 C1012 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1013.gro b/package/ClayCode/data/data/UCS/CD11/C1013.gro deleted file mode 100644 index f489376b..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1013.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1013 - 34 - 1C1013 ST1 1 0.237 0.749 0.065 - 1C1013 AT2 2 -0.015 0.594 0.067 - 1C1013 ST3 3 -0.022 0.301 0.065 - 1C1013 ST4 4 0.244 0.147 0.067 - 1C1013 OB11 5 0.225 0.751 0.226 - 1C1013 OB44 6 0.255 0.135 0.227 - 1C1013 OB14 7 0.258 0.000 0.000 - 1C1013OBT12 8 -0.156 0.651 0.021 - 1C1013 OB43 9 0.360 0.236 0.001 - 1C1013 OB6 10 0.480 0.304 0.226 - 1C1013OBT22 11 -0.005 0.582 0.227 - 1C1013OBT23 12 0.002 0.447 0.000 - 1C1013 OB9 13 0.100 0.204 0.021 - 1C1013OBT21 14 0.104 0.683 0.001 - 1C1013 AO3 15 0.061 0.433 0.332 - 1C1013 FEO4 16 0.321 0.283 0.332 - 1C1013 AO1 17 0.320 0.880 0.332 - 1C1013 AO2 18 0.064 0.730 0.332 - 1C1013 OH4 19 0.223 0.413 0.232 - 1C1013 OH23 20 0.123 0.581 0.433 - 1C1013 OH12 21 0.164 0.855 0.431 - 1C1013 OH3 22 0.162 0.306 0.434 - 1C1013 OH2 23 -0.035 0.860 0.232 - 1C1013 OH41 24 0.379 0.134 0.433 - 1C1013 OH34 25 0.420 0.408 0.431 - 1C1013 OH1 26 -0.095 0.753 0.434 - 1C1013 HO2 27 0.015 0.940 0.233 - 1C1013 HO41 28 0.410 0.129 0.527 - 1C1013 HO34 29 0.400 0.434 0.522 - 1C1013 HO3 30 0.137 0.264 0.519 - 1C1013 HO4 31 0.272 0.497 0.233 - 1C1013 HO23 32 0.150 0.576 0.527 - 1C1013 HO12 33 0.136 0.880 0.522 - 1C1013 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1013.itp b/package/ClayCode/data/data/UCS/CD11/C1013.itp deleted file mode 100644 index 6a1da27a..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1013.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1013 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1013 ST1 1 2.100000 28.090000 - 2 at 1 C1013 AT2 2 1.575002 26.980000 - 3 st 1 C1013 ST3 3 2.100000 28.090000 - 4 st 1 C1013 ST4 4 2.100000 28.090000 - 5 ob 1 C1013 OB11 5 -1.049989 16.000000 - 6 ob 1 C1013 OB44 6 -1.049989 16.000000 - 7 ob 1 C1013 OB14 7 -1.049989 16.000000 - 8 obts 1 C1013 OBT12 8 -1.168789 16.000000 - 9 ob 1 C1013 OB43 9 -1.049989 16.000000 - 10 ob 1 C1013 OB6 10 -1.049989 16.000000 - 11 obts 1 C1013 OBT22 11 -1.168789 16.000000 - 12 obts 1 C1013 OBT23 12 -1.168789 16.000000 - 13 ob 1 C1013 OB9 13 -1.049989 16.000000 - 14 obts 1 C1013 OBT21 14 -1.168789 16.000000 - 15 ao 1 C1013 AO3 15 1.575000 26.980000 - 16 feo 1 C1013 FEO4 16 1.575000 55.850000 - 17 ao 1 C1013 AO1 17 1.575000 26.980000 - 18 ao 1 C1013 AO2 18 1.575000 26.980000 - 19 oh 1 C1013 OH4 19 -0.949989 16.000000 - 20 oh 1 C1013 OH23 20 -0.949989 16.000000 - 21 oh 1 C1013 OH12 21 -0.949989 16.000000 - 22 oh 1 C1013 OH3 22 -0.949989 16.000000 - 23 oh 1 C1013 OH2 23 -0.949989 16.000000 - 24 oh 1 C1013 OH41 24 -0.949989 16.000000 - 25 oh 1 C1013 OH34 25 -0.949989 16.000000 - 26 oh 1 C1013 OH1 26 -0.949989 16.000000 - 27 ho 1 C1013 HO2 27 0.425000 1.008000 - 28 ho 1 C1013 HO41 28 0.425000 1.008000 - 29 ho 1 C1013 HO34 29 0.425000 1.008000 - 30 ho 1 C1013 HO3 30 0.425000 1.008000 - 31 ho 1 C1013 HO4 31 0.425000 1.008000 - 32 ho 1 C1013 HO23 32 0.425000 1.008000 - 33 ho 1 C1013 HO12 33 0.425000 1.008000 - 34 ho 1 C1013 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1014.gro b/package/ClayCode/data/data/UCS/CD11/C1014.gro deleted file mode 100644 index abc944d3..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1014.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1014 - 34 - 1C1014 ST1 1 0.237 0.749 0.065 - 1C1014 AT2 2 -0.015 0.594 0.067 - 1C1014 ST3 3 -0.022 0.301 0.065 - 1C1014 ST4 4 0.244 0.147 0.067 - 1C1014 OB11 5 0.225 0.751 0.226 - 1C1014 OB44 6 0.255 0.135 0.227 - 1C1014 OB14 7 0.258 0.000 0.000 - 1C1014OBT12 8 -0.156 0.651 0.021 - 1C1014 OB43 9 0.360 0.236 0.001 - 1C1014 OB6 10 0.480 0.304 0.226 - 1C1014OBT22 11 -0.005 0.582 0.227 - 1C1014OBT23 12 0.002 0.447 0.000 - 1C1014 OB9 13 0.100 0.204 0.021 - 1C1014OBT21 14 0.104 0.683 0.001 - 1C1014 AO3 15 0.061 0.433 0.332 - 1C1014 AO4 16 0.321 0.283 0.332 - 1C1014 AO1 17 0.320 0.880 0.332 - 1C1014 FEO2 18 0.064 0.730 0.332 - 1C1014 OH4 19 0.223 0.413 0.232 - 1C1014 OH23 20 0.123 0.581 0.433 - 1C1014 OH12 21 0.164 0.855 0.431 - 1C1014 OH3 22 0.162 0.306 0.434 - 1C1014 OH2 23 -0.035 0.860 0.232 - 1C1014 OH41 24 0.379 0.134 0.433 - 1C1014 OH34 25 0.420 0.408 0.431 - 1C1014 OH1 26 -0.095 0.753 0.434 - 1C1014 HO2 27 0.015 0.940 0.233 - 1C1014 HO41 28 0.410 0.129 0.527 - 1C1014 HO34 29 0.400 0.434 0.522 - 1C1014 HO3 30 0.137 0.264 0.519 - 1C1014 HO4 31 0.272 0.497 0.233 - 1C1014 HO23 32 0.150 0.576 0.527 - 1C1014 HO12 33 0.136 0.880 0.522 - 1C1014 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1014.itp b/package/ClayCode/data/data/UCS/CD11/C1014.itp deleted file mode 100644 index 88014f49..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1014.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1014 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1014 ST1 1 2.100000 28.090000 - 2 at 1 C1014 AT2 2 1.575002 26.980000 - 3 st 1 C1014 ST3 3 2.100000 28.090000 - 4 st 1 C1014 ST4 4 2.100000 28.090000 - 5 ob 1 C1014 OB11 5 -1.049989 16.000000 - 6 ob 1 C1014 OB44 6 -1.049989 16.000000 - 7 ob 1 C1014 OB14 7 -1.049989 16.000000 - 8 obts 1 C1014 OBT12 8 -1.168789 16.000000 - 9 ob 1 C1014 OB43 9 -1.049989 16.000000 - 10 ob 1 C1014 OB6 10 -1.049989 16.000000 - 11 obts 1 C1014 OBT22 11 -1.168789 16.000000 - 12 obts 1 C1014 OBT23 12 -1.168789 16.000000 - 13 ob 1 C1014 OB9 13 -1.049989 16.000000 - 14 obts 1 C1014 OBT21 14 -1.168789 16.000000 - 15 ao 1 C1014 AO3 15 1.575000 26.980000 - 16 ao 1 C1014 AO4 16 1.575000 26.980000 - 17 ao 1 C1014 AO1 17 1.575000 26.980000 - 18 feo 1 C1014 FEO2 18 1.575000 55.850000 - 19 oh 1 C1014 OH4 19 -0.949989 16.000000 - 20 oh 1 C1014 OH23 20 -0.949989 16.000000 - 21 oh 1 C1014 OH12 21 -0.949989 16.000000 - 22 oh 1 C1014 OH3 22 -0.949989 16.000000 - 23 oh 1 C1014 OH2 23 -0.949989 16.000000 - 24 oh 1 C1014 OH41 24 -0.949989 16.000000 - 25 oh 1 C1014 OH34 25 -0.949989 16.000000 - 26 oh 1 C1014 OH1 26 -0.949989 16.000000 - 27 ho 1 C1014 HO2 27 0.425000 1.008000 - 28 ho 1 C1014 HO41 28 0.425000 1.008000 - 29 ho 1 C1014 HO34 29 0.425000 1.008000 - 30 ho 1 C1014 HO3 30 0.425000 1.008000 - 31 ho 1 C1014 HO4 31 0.425000 1.008000 - 32 ho 1 C1014 HO23 32 0.425000 1.008000 - 33 ho 1 C1014 HO12 33 0.425000 1.008000 - 34 ho 1 C1014 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1015.gro b/package/ClayCode/data/data/UCS/CD11/C1015.gro deleted file mode 100644 index 0c4fd65b..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1015.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1015 - 34 - 1C1015 ST1 1 0.237 0.749 0.065 - 1C1015 AT2 2 -0.015 0.594 0.067 - 1C1015 ST3 3 -0.022 0.301 0.065 - 1C1015 ST4 4 0.244 0.147 0.067 - 1C1015 OB11 5 0.225 0.751 0.226 - 1C1015OBO44 6 0.255 0.135 0.227 - 1C1015 OB14 7 0.258 0.000 0.000 - 1C1015OBT12 8 -0.156 0.651 0.021 - 1C1015 OB43 9 0.360 0.236 0.001 - 1C1015 OBO6 10 0.480 0.304 0.226 - 1C1015OBT22 11 -0.005 0.582 0.227 - 1C1015OBT23 12 0.002 0.447 0.000 - 1C1015 OB9 13 0.100 0.204 0.021 - 1C1015OBT21 14 0.104 0.683 0.001 - 1C1015 AO3 15 0.061 0.433 0.332 - 1C1015 FE24 16 0.321 0.283 0.332 - 1C1015 AO1 17 0.320 0.880 0.332 - 1C1015 AO2 18 0.064 0.730 0.332 - 1C1015 OHS4 19 0.223 0.413 0.232 - 1C1015 OH23 20 0.123 0.581 0.433 - 1C1015 OH12 21 0.164 0.855 0.431 - 1C1015 OHS3 22 0.162 0.306 0.434 - 1C1015 OH2 23 -0.035 0.860 0.232 - 1C1015OHS41 24 0.379 0.134 0.433 - 1C1015OHS34 25 0.420 0.408 0.431 - 1C1015 OH1 26 -0.095 0.753 0.434 - 1C1015 HO2 27 0.015 0.940 0.233 - 1C1015 HO41 28 0.410 0.129 0.527 - 1C1015 HO34 29 0.400 0.434 0.522 - 1C1015 HO3 30 0.137 0.264 0.519 - 1C1015 HO4 31 0.272 0.497 0.233 - 1C1015 HO23 32 0.150 0.576 0.527 - 1C1015 HO12 33 0.136 0.880 0.522 - 1C1015 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1015.itp b/package/ClayCode/data/data/UCS/CD11/C1015.itp deleted file mode 100644 index 59a9ca9c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1015.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1015 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1015 ST1 1 2.100000 28.090000 - 2 at 1 C1015 AT2 2 1.575000 26.980000 - 3 st 1 C1015 ST3 3 2.100000 28.090000 - 4 st 1 C1015 ST4 4 2.100000 28.090000 - 5 ob 1 C1015 OB11 5 -1.050000 16.000000 - 6 obos 1 C1015 OBO44 6 -1.180800 16.000000 - 7 ob 1 C1015 OB14 7 -1.050000 16.000000 - 8 obts 1 C1015 OBT12 8 -1.168800 16.000000 - 9 ob 1 C1015 OB43 9 -1.050000 16.000000 - 10 obos 1 C1015 OBO6 10 -1.180800 16.000000 - 11 obts 1 C1015 OBT22 11 -1.168800 16.000000 - 12 obts 1 C1015 OBT23 12 -1.168800 16.000000 - 13 ob 1 C1015 OB9 13 -1.050000 16.000000 - 14 obts 1 C1015 OBT21 14 -1.168800 16.000000 - 15 ao 1 C1015 AO3 15 1.575000 26.980000 - 16 fe2 1 C1015 FE24 16 1.360000 55.850000 - 17 ao 1 C1015 AO1 17 1.575000 26.980000 - 18 ao 1 C1015 AO2 18 1.575000 26.980000 - 19 ohs 1 C1015 OHS4 19 -1.080800 16.000000 - 20 oh 1 C1015 OH23 20 -0.950000 16.000000 - 21 oh 1 C1015 OH12 21 -0.950000 16.000000 - 22 ohs 1 C1015 OHS3 22 -1.080800 16.000000 - 23 oh 1 C1015 OH2 23 -0.950000 16.000000 - 24 ohs 1 C1015 OHS41 24 -1.080800 16.000000 - 25 ohs 1 C1015 OHS34 25 -1.080800 16.000000 - 26 oh 1 C1015 OH1 26 -0.950000 16.000000 - 27 ho 1 C1015 HO2 27 0.425000 1.008000 - 28 ho 1 C1015 HO41 28 0.425000 1.008000 - 29 ho 1 C1015 HO34 29 0.425000 1.008000 - 30 ho 1 C1015 HO3 30 0.425000 1.008000 - 31 ho 1 C1015 HO4 31 0.425000 1.008000 - 32 ho 1 C1015 HO23 32 0.425000 1.008000 - 33 ho 1 C1015 HO12 33 0.425000 1.008000 - 34 ho 1 C1015 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1016.gro b/package/ClayCode/data/data/UCS/CD11/C1016.gro deleted file mode 100644 index 79eb51ec..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1016.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1016 - 34 - 1C1016 ST1 1 0.237 0.749 0.065 - 1C1016 AT2 2 -0.015 0.594 0.067 - 1C1016 ST3 3 -0.022 0.301 0.065 - 1C1016 ST4 4 0.244 0.147 0.067 - 1C1016OBO11 5 0.225 0.751 0.226 - 1C1016 OB44 6 0.255 0.135 0.227 - 1C1016 OB14 7 0.258 0.000 0.000 - 1C1016OBT12 8 -0.156 0.651 0.021 - 1C1016 OB43 9 0.360 0.236 0.001 - 1C1016 OB6 10 0.480 0.304 0.226 - 1C1016OBT22 11 -0.005 0.582 0.227 - 1C1016OBT23 12 0.002 0.447 0.000 - 1C1016 OB9 13 0.100 0.204 0.021 - 1C1016OBT21 14 0.104 0.683 0.001 - 1C1016 AO3 15 0.061 0.433 0.332 - 1C1016 AO4 16 0.321 0.283 0.332 - 1C1016 AO1 17 0.320 0.880 0.332 - 1C1016 FE22 18 0.064 0.730 0.332 - 1C1016 OH4 19 0.223 0.413 0.232 - 1C1016OHS23 20 0.123 0.581 0.433 - 1C1016OHS12 21 0.164 0.855 0.431 - 1C1016 OH3 22 0.162 0.306 0.434 - 1C1016 OHS2 23 -0.035 0.860 0.232 - 1C1016 OH41 24 0.379 0.134 0.433 - 1C1016 OH34 25 0.420 0.408 0.431 - 1C1016 OHS1 26 -0.095 0.753 0.434 - 1C1016 HO2 27 0.015 0.940 0.233 - 1C1016 HO41 28 0.410 0.129 0.527 - 1C1016 HO34 29 0.400 0.434 0.522 - 1C1016 HO3 30 0.137 0.264 0.519 - 1C1016 HO4 31 0.272 0.497 0.233 - 1C1016 HO23 32 0.150 0.576 0.527 - 1C1016 HO12 33 0.136 0.880 0.522 - 1C1016 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1016.itp b/package/ClayCode/data/data/UCS/CD11/C1016.itp deleted file mode 100644 index 2d595816..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1016.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1016 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1016 ST1 1 2.100000 28.090000 - 2 at 1 C1016 AT2 2 1.575000 26.980000 - 3 st 1 C1016 ST3 3 2.100000 28.090000 - 4 st 1 C1016 ST4 4 2.100000 28.090000 - 5 obos 1 C1016 OBO11 5 -1.188066 16.000000 - 6 ob 1 C1016 OB44 6 -1.057266 16.000000 - 7 ob 1 C1016 OB14 7 -1.057266 16.000000 - 8 obts 1 C1016 OBT12 8 -1.176066 16.000000 - 9 ob 1 C1016 OB43 9 -1.057266 16.000000 - 10 ob 1 C1016 OB6 10 -1.057266 16.000000 - 11 obts 1 C1016 OBT22 11 -1.176066 16.000000 - 12 obts 1 C1016 OBT23 12 -1.176066 16.000000 - 13 ob 1 C1016 OB9 13 -1.057266 16.000000 - 14 obts 1 C1016 OBT21 14 -1.176066 16.000000 - 15 ao 1 C1016 AO3 15 1.575000 26.980000 - 16 ao 1 C1016 AO4 16 1.575000 26.980000 - 17 ao 1 C1016 AO1 17 1.575000 26.980000 - 18 fe2 1 C1016 FE22 18 1.360000 55.850000 - 19 oh 1 C1016 OH4 19 -0.957267 16.000000 - 20 ohs 1 C1016 OHS23 20 -1.088068 16.000000 - 21 ohs 1 C1016 OHS12 21 -1.088068 16.000000 - 22 oh 1 C1016 OH3 22 -0.957267 16.000000 - 23 ohs 1 C1016 OHS2 23 -1.088068 16.000000 - 24 oh 1 C1016 OH41 24 -0.957267 16.000000 - 25 oh 1 C1016 OH34 25 -0.957267 16.000000 - 26 ohs 1 C1016 OHS1 26 -1.088068 16.000000 - 27 ho 1 C1016 HO2 27 0.425000 1.008000 - 28 ho 1 C1016 HO41 28 0.425000 1.008000 - 29 ho 1 C1016 HO34 29 0.425000 1.008000 - 30 ho 1 C1016 HO3 30 0.425000 1.008000 - 31 ho 1 C1016 HO4 31 0.425000 1.008000 - 32 ho 1 C1016 HO23 32 0.425000 1.008000 - 33 ho 1 C1016 HO12 33 0.425000 1.008000 - 34 ho 1 C1016 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1017.gro b/package/ClayCode/data/data/UCS/CD11/C1017.gro deleted file mode 100644 index 216d86f3..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1017.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1017 - 34 - 1C1017 ST1 1 0.237 0.749 0.065 - 1C1017 AT2 2 -0.015 0.594 0.067 - 1C1017 ST3 3 -0.022 0.301 0.065 - 1C1017 ST4 4 0.244 0.147 0.067 - 1C1017 OB11 5 0.225 0.751 0.226 - 1C1017OBO44 6 0.255 0.135 0.227 - 1C1017 OB14 7 0.258 0.000 0.000 - 1C1017OBT12 8 -0.156 0.651 0.021 - 1C1017 OB43 9 0.360 0.236 0.001 - 1C1017 OBO6 10 0.480 0.304 0.226 - 1C1017OBT22 11 -0.005 0.582 0.227 - 1C1017OBT23 12 0.002 0.447 0.000 - 1C1017 OB9 13 0.100 0.204 0.021 - 1C1017OBT21 14 0.104 0.683 0.001 - 1C1017 AO3 15 0.061 0.433 0.332 - 1C1017 MGO4 16 0.321 0.283 0.332 - 1C1017 AO1 17 0.320 0.880 0.332 - 1C1017 AO2 18 0.064 0.730 0.332 - 1C1017 OHS4 19 0.223 0.413 0.232 - 1C1017 OH23 20 0.123 0.581 0.433 - 1C1017 OH12 21 0.164 0.855 0.431 - 1C1017 OHS3 22 0.162 0.306 0.434 - 1C1017 OH2 23 -0.035 0.860 0.232 - 1C1017OHS41 24 0.379 0.134 0.433 - 1C1017OHS34 25 0.420 0.408 0.431 - 1C1017 OH1 26 -0.095 0.753 0.434 - 1C1017 HO2 27 0.015 0.940 0.233 - 1C1017 HO41 28 0.410 0.129 0.527 - 1C1017 HO34 29 0.400 0.434 0.522 - 1C1017 HO3 30 0.137 0.264 0.519 - 1C1017 HO4 31 0.272 0.497 0.233 - 1C1017 HO23 32 0.150 0.576 0.527 - 1C1017 HO12 33 0.136 0.880 0.522 - 1C1017 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1017.itp b/package/ClayCode/data/data/UCS/CD11/C1017.itp deleted file mode 100644 index 519ed8ef..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1017.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1017 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1017 ST1 1 2.100000 28.090000 - 2 at 1 C1017 AT2 2 1.575000 26.980000 - 3 st 1 C1017 ST3 3 2.100000 28.090000 - 4 st 1 C1017 ST4 4 2.100000 28.090000 - 5 ob 1 C1017 OB11 5 -1.050000 16.000000 - 6 obos 1 C1017 OBO44 6 -1.180800 16.000000 - 7 ob 1 C1017 OB14 7 -1.050000 16.000000 - 8 obts 1 C1017 OBT12 8 -1.168800 16.000000 - 9 ob 1 C1017 OB43 9 -1.050000 16.000000 - 10 obos 1 C1017 OBO6 10 -1.180800 16.000000 - 11 obts 1 C1017 OBT22 11 -1.168800 16.000000 - 12 obts 1 C1017 OBT23 12 -1.168800 16.000000 - 13 ob 1 C1017 OB9 13 -1.050000 16.000000 - 14 obts 1 C1017 OBT21 14 -1.168800 16.000000 - 15 ao 1 C1017 AO3 15 1.575000 26.980000 - 16 mgo 1 C1017 MGO4 16 1.360000 24.310000 - 17 ao 1 C1017 AO1 17 1.575000 26.980000 - 18 ao 1 C1017 AO2 18 1.575000 26.980000 - 19 ohs 1 C1017 OHS4 19 -1.080800 16.000000 - 20 oh 1 C1017 OH23 20 -0.950000 16.000000 - 21 oh 1 C1017 OH12 21 -0.950000 16.000000 - 22 ohs 1 C1017 OHS3 22 -1.080800 16.000000 - 23 oh 1 C1017 OH2 23 -0.950000 16.000000 - 24 ohs 1 C1017 OHS41 24 -1.080800 16.000000 - 25 ohs 1 C1017 OHS34 25 -1.080800 16.000000 - 26 oh 1 C1017 OH1 26 -0.950000 16.000000 - 27 ho 1 C1017 HO2 27 0.425000 1.008000 - 28 ho 1 C1017 HO41 28 0.425000 1.008000 - 29 ho 1 C1017 HO34 29 0.425000 1.008000 - 30 ho 1 C1017 HO3 30 0.425000 1.008000 - 31 ho 1 C1017 HO4 31 0.425000 1.008000 - 32 ho 1 C1017 HO23 32 0.425000 1.008000 - 33 ho 1 C1017 HO12 33 0.425000 1.008000 - 34 ho 1 C1017 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1018.gro b/package/ClayCode/data/data/UCS/CD11/C1018.gro deleted file mode 100644 index 0e2f258b..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1018.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1018 - 34 - 1C1018 ST1 1 0.237 0.749 0.065 - 1C1018 AT2 2 -0.015 0.594 0.067 - 1C1018 ST3 3 -0.022 0.301 0.065 - 1C1018 ST4 4 0.244 0.147 0.067 - 1C1018OBO11 5 0.225 0.751 0.226 - 1C1018 OB44 6 0.255 0.135 0.227 - 1C1018 OB14 7 0.258 0.000 0.000 - 1C1018OBT12 8 -0.156 0.651 0.021 - 1C1018 OB43 9 0.360 0.236 0.001 - 1C1018 OB6 10 0.480 0.304 0.226 - 1C1018OBT22 11 -0.005 0.582 0.227 - 1C1018OBT23 12 0.002 0.447 0.000 - 1C1018 OB9 13 0.100 0.204 0.021 - 1C1018OBT21 14 0.104 0.683 0.001 - 1C1018 AO3 15 0.061 0.433 0.332 - 1C1018 AO4 16 0.321 0.283 0.332 - 1C1018 AO1 17 0.320 0.880 0.332 - 1C1018 MGO2 18 0.064 0.730 0.332 - 1C1018 OH4 19 0.223 0.413 0.232 - 1C1018OHS23 20 0.123 0.581 0.433 - 1C1018OHS12 21 0.164 0.855 0.431 - 1C1018 OH3 22 0.162 0.306 0.434 - 1C1018 OHS2 23 -0.035 0.860 0.232 - 1C1018 OH41 24 0.379 0.134 0.433 - 1C1018 OH34 25 0.420 0.408 0.431 - 1C1018 OHS1 26 -0.095 0.753 0.434 - 1C1018 HO2 27 0.015 0.940 0.233 - 1C1018 HO41 28 0.410 0.129 0.527 - 1C1018 HO34 29 0.400 0.434 0.522 - 1C1018 HO3 30 0.137 0.264 0.519 - 1C1018 HO4 31 0.272 0.497 0.233 - 1C1018 HO23 32 0.150 0.576 0.527 - 1C1018 HO12 33 0.136 0.880 0.522 - 1C1018 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1018.itp b/package/ClayCode/data/data/UCS/CD11/C1018.itp deleted file mode 100644 index d9c46b0c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1018.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1018 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1018 ST1 1 2.100000 28.090000 - 2 at 1 C1018 AT2 2 1.575000 26.980000 - 3 st 1 C1018 ST3 3 2.100000 28.090000 - 4 st 1 C1018 ST4 4 2.100000 28.090000 - 5 obos 1 C1018 OBO11 5 -1.188066 16.000000 - 6 ob 1 C1018 OB44 6 -1.057266 16.000000 - 7 ob 1 C1018 OB14 7 -1.057266 16.000000 - 8 obts 1 C1018 OBT12 8 -1.176066 16.000000 - 9 ob 1 C1018 OB43 9 -1.057266 16.000000 - 10 ob 1 C1018 OB6 10 -1.057266 16.000000 - 11 obts 1 C1018 OBT22 11 -1.176066 16.000000 - 12 obts 1 C1018 OBT23 12 -1.176066 16.000000 - 13 ob 1 C1018 OB9 13 -1.057266 16.000000 - 14 obts 1 C1018 OBT21 14 -1.176066 16.000000 - 15 ao 1 C1018 AO3 15 1.575000 26.980000 - 16 ao 1 C1018 AO4 16 1.575000 26.980000 - 17 ao 1 C1018 AO1 17 1.575000 26.980000 - 18 mgo 1 C1018 MGO2 18 1.360000 24.310000 - 19 oh 1 C1018 OH4 19 -0.957267 16.000000 - 20 ohs 1 C1018 OHS23 20 -1.088068 16.000000 - 21 ohs 1 C1018 OHS12 21 -1.088068 16.000000 - 22 oh 1 C1018 OH3 22 -0.957267 16.000000 - 23 ohs 1 C1018 OHS2 23 -1.088068 16.000000 - 24 oh 1 C1018 OH41 24 -0.957267 16.000000 - 25 oh 1 C1018 OH34 25 -0.957267 16.000000 - 26 ohs 1 C1018 OHS1 26 -1.088068 16.000000 - 27 ho 1 C1018 HO2 27 0.425000 1.008000 - 28 ho 1 C1018 HO41 28 0.425000 1.008000 - 29 ho 1 C1018 HO34 29 0.425000 1.008000 - 30 ho 1 C1018 HO3 30 0.425000 1.008000 - 31 ho 1 C1018 HO4 31 0.425000 1.008000 - 32 ho 1 C1018 HO23 32 0.425000 1.008000 - 33 ho 1 C1018 HO12 33 0.425000 1.008000 - 34 ho 1 C1018 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1019.gro b/package/ClayCode/data/data/UCS/CD11/C1019.gro deleted file mode 100644 index bf667e31..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1019.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1019 - 34 - 1C1019 ST1 1 0.237 0.749 0.065 - 1C1019 FET2 2 -0.015 0.594 0.067 - 1C1019 ST3 3 -0.022 0.301 0.065 - 1C1019 AT4 4 0.244 0.147 0.067 - 1C1019 OB11 5 0.225 0.751 0.226 - 1C1019OBT44 6 0.255 0.135 0.227 - 1C1019OBT14 7 0.258 0.000 0.000 - 1C1019OBT12 8 -0.156 0.651 0.021 - 1C1019OBT43 9 0.360 0.236 0.001 - 1C1019 OB6 10 0.480 0.304 0.226 - 1C1019OBT22 11 -0.005 0.582 0.227 - 1C1019OBT23 12 0.002 0.447 0.000 - 1C1019 OBT9 13 0.100 0.204 0.021 - 1C1019OBT21 14 0.104 0.683 0.001 - 1C1019 AO3 15 0.061 0.433 0.332 - 1C1019 AO4 16 0.321 0.283 0.332 - 1C1019 AO1 17 0.320 0.880 0.332 - 1C1019 AO2 18 0.064 0.730 0.332 - 1C1019 OH4 19 0.223 0.413 0.232 - 1C1019 OH23 20 0.123 0.581 0.433 - 1C1019 OH12 21 0.164 0.855 0.431 - 1C1019 OH3 22 0.162 0.306 0.434 - 1C1019 OH2 23 -0.035 0.860 0.232 - 1C1019 OH41 24 0.379 0.134 0.433 - 1C1019 OH34 25 0.420 0.408 0.431 - 1C1019 OH1 26 -0.095 0.753 0.434 - 1C1019 HO2 27 0.015 0.940 0.233 - 1C1019 HO41 28 0.410 0.129 0.527 - 1C1019 HO34 29 0.400 0.434 0.522 - 1C1019 HO3 30 0.137 0.264 0.519 - 1C1019 HO4 31 0.272 0.497 0.233 - 1C1019 HO23 32 0.150 0.576 0.527 - 1C1019 HO12 33 0.136 0.880 0.522 - 1C1019 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1019.itp b/package/ClayCode/data/data/UCS/CD11/C1019.itp deleted file mode 100644 index c342b682..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1019.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1019 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1019 ST1 1 2.100000 28.090000 - 2 fet 1 C1019 FET2 2 1.575000 55.850000 - 3 st 1 C1019 ST3 3 2.100000 28.090000 - 4 at 1 C1019 AT4 4 1.575000 26.980000 - 5 ob 1 C1019 OB11 5 -1.049978 16.000000 - 6 obts 1 C1019 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1019 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1019 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1019 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1019 OB6 10 -1.049978 16.000000 - 11 obts 1 C1019 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1019 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1019 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1019 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1019 AO3 15 1.575001 26.980000 - 16 ao 1 C1019 AO4 16 1.575001 26.980000 - 17 ao 1 C1019 AO1 17 1.575001 26.980000 - 18 ao 1 C1019 AO2 18 1.575001 26.980000 - 19 oh 1 C1019 OH4 19 -0.949978 16.000000 - 20 oh 1 C1019 OH23 20 -0.949978 16.000000 - 21 oh 1 C1019 OH12 21 -0.949978 16.000000 - 22 oh 1 C1019 OH3 22 -0.949978 16.000000 - 23 oh 1 C1019 OH2 23 -0.949978 16.000000 - 24 oh 1 C1019 OH41 24 -0.949978 16.000000 - 25 oh 1 C1019 OH34 25 -0.949978 16.000000 - 26 oh 1 C1019 OH1 26 -0.949978 16.000000 - 27 ho 1 C1019 HO2 27 0.425000 1.008000 - 28 ho 1 C1019 HO41 28 0.425000 1.008000 - 29 ho 1 C1019 HO34 29 0.425000 1.008000 - 30 ho 1 C1019 HO3 30 0.425000 1.008000 - 31 ho 1 C1019 HO4 31 0.425000 1.008000 - 32 ho 1 C1019 HO23 32 0.425000 1.008000 - 33 ho 1 C1019 HO12 33 0.425000 1.008000 - 34 ho 1 C1019 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1020.gro b/package/ClayCode/data/data/UCS/CD11/C1020.gro deleted file mode 100644 index da62814f..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1020.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1020 - 34 - 1C1020 ST1 1 0.237 0.749 0.065 - 1C1020 ST2 2 -0.015 0.594 0.067 - 1C1020 ST3 3 -0.022 0.301 0.065 - 1C1020 AT4 4 0.244 0.147 0.067 - 1C1020 OB11 5 0.225 0.751 0.226 - 1C1020OBT44 6 0.255 0.135 0.227 - 1C1020OBT14 7 0.258 0.000 0.000 - 1C1020 OB12 8 -0.156 0.651 0.021 - 1C1020OBT43 9 0.360 0.236 0.001 - 1C1020 OB6 10 0.480 0.304 0.226 - 1C1020 OB22 11 -0.005 0.582 0.227 - 1C1020 OB23 12 0.002 0.447 0.000 - 1C1020 OBT9 13 0.100 0.204 0.021 - 1C1020 OB21 14 0.104 0.683 0.001 - 1C1020 AO3 15 0.061 0.433 0.332 - 1C1020 FEO4 16 0.321 0.283 0.332 - 1C1020 AO1 17 0.320 0.880 0.332 - 1C1020 AO2 18 0.064 0.730 0.332 - 1C1020 OH4 19 0.223 0.413 0.232 - 1C1020 OH23 20 0.123 0.581 0.433 - 1C1020 OH12 21 0.164 0.855 0.431 - 1C1020 OH3 22 0.162 0.306 0.434 - 1C1020 OH2 23 -0.035 0.860 0.232 - 1C1020 OH41 24 0.379 0.134 0.433 - 1C1020 OH34 25 0.420 0.408 0.431 - 1C1020 OH1 26 -0.095 0.753 0.434 - 1C1020 HO2 27 0.015 0.940 0.233 - 1C1020 HO41 28 0.410 0.129 0.527 - 1C1020 HO34 29 0.400 0.434 0.522 - 1C1020 HO3 30 0.137 0.264 0.519 - 1C1020 HO4 31 0.272 0.497 0.233 - 1C1020 HO23 32 0.150 0.576 0.527 - 1C1020 HO12 33 0.136 0.880 0.522 - 1C1020 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1020.itp b/package/ClayCode/data/data/UCS/CD11/C1020.itp deleted file mode 100644 index 23a5a101..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1020.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1020 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1020 ST1 1 2.100000 28.090000 - 2 st 1 C1020 ST2 2 2.100000 28.090000 - 3 st 1 C1020 ST3 3 2.100000 28.090000 - 4 at 1 C1020 AT4 4 1.575002 26.980000 - 5 ob 1 C1020 OB11 5 -1.049989 16.000000 - 6 obts 1 C1020 OBT44 6 -1.168789 16.000000 - 7 obts 1 C1020 OBT14 7 -1.168789 16.000000 - 8 ob 1 C1020 OB12 8 -1.049989 16.000000 - 9 obts 1 C1020 OBT43 9 -1.168789 16.000000 - 10 ob 1 C1020 OB6 10 -1.049989 16.000000 - 11 ob 1 C1020 OB22 11 -1.049989 16.000000 - 12 ob 1 C1020 OB23 12 -1.049989 16.000000 - 13 obts 1 C1020 OBT9 13 -1.168789 16.000000 - 14 ob 1 C1020 OB21 14 -1.049989 16.000000 - 15 ao 1 C1020 AO3 15 1.575000 26.980000 - 16 feo 1 C1020 FEO4 16 1.575000 55.850000 - 17 ao 1 C1020 AO1 17 1.575000 26.980000 - 18 ao 1 C1020 AO2 18 1.575000 26.980000 - 19 oh 1 C1020 OH4 19 -0.949989 16.000000 - 20 oh 1 C1020 OH23 20 -0.949989 16.000000 - 21 oh 1 C1020 OH12 21 -0.949989 16.000000 - 22 oh 1 C1020 OH3 22 -0.949989 16.000000 - 23 oh 1 C1020 OH2 23 -0.949989 16.000000 - 24 oh 1 C1020 OH41 24 -0.949989 16.000000 - 25 oh 1 C1020 OH34 25 -0.949989 16.000000 - 26 oh 1 C1020 OH1 26 -0.949989 16.000000 - 27 ho 1 C1020 HO2 27 0.425000 1.008000 - 28 ho 1 C1020 HO41 28 0.425000 1.008000 - 29 ho 1 C1020 HO34 29 0.425000 1.008000 - 30 ho 1 C1020 HO3 30 0.425000 1.008000 - 31 ho 1 C1020 HO4 31 0.425000 1.008000 - 32 ho 1 C1020 HO23 32 0.425000 1.008000 - 33 ho 1 C1020 HO12 33 0.425000 1.008000 - 34 ho 1 C1020 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1021.gro b/package/ClayCode/data/data/UCS/CD11/C1021.gro deleted file mode 100644 index 6504a550..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1021.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1021 - 34 - 1C1021 ST1 1 0.237 0.749 0.065 - 1C1021 ST2 2 -0.015 0.594 0.067 - 1C1021 ST3 3 -0.022 0.301 0.065 - 1C1021 AT4 4 0.244 0.147 0.067 - 1C1021 OB11 5 0.225 0.751 0.226 - 1C1021OBT44 6 0.255 0.135 0.227 - 1C1021OBT14 7 0.258 0.000 0.000 - 1C1021 OB12 8 -0.156 0.651 0.021 - 1C1021OBT43 9 0.360 0.236 0.001 - 1C1021 OB6 10 0.480 0.304 0.226 - 1C1021 OB22 11 -0.005 0.582 0.227 - 1C1021 OB23 12 0.002 0.447 0.000 - 1C1021 OBT9 13 0.100 0.204 0.021 - 1C1021 OB21 14 0.104 0.683 0.001 - 1C1021 AO3 15 0.061 0.433 0.332 - 1C1021 AO4 16 0.321 0.283 0.332 - 1C1021 AO1 17 0.320 0.880 0.332 - 1C1021 FEO2 18 0.064 0.730 0.332 - 1C1021 OH4 19 0.223 0.413 0.232 - 1C1021 OH23 20 0.123 0.581 0.433 - 1C1021 OH12 21 0.164 0.855 0.431 - 1C1021 OH3 22 0.162 0.306 0.434 - 1C1021 OH2 23 -0.035 0.860 0.232 - 1C1021 OH41 24 0.379 0.134 0.433 - 1C1021 OH34 25 0.420 0.408 0.431 - 1C1021 OH1 26 -0.095 0.753 0.434 - 1C1021 HO2 27 0.015 0.940 0.233 - 1C1021 HO41 28 0.410 0.129 0.527 - 1C1021 HO34 29 0.400 0.434 0.522 - 1C1021 HO3 30 0.137 0.264 0.519 - 1C1021 HO4 31 0.272 0.497 0.233 - 1C1021 HO23 32 0.150 0.576 0.527 - 1C1021 HO12 33 0.136 0.880 0.522 - 1C1021 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1021.itp b/package/ClayCode/data/data/UCS/CD11/C1021.itp deleted file mode 100644 index 3813d5d2..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1021.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1021 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1021 ST1 1 2.100000 28.090000 - 2 st 1 C1021 ST2 2 2.100000 28.090000 - 3 st 1 C1021 ST3 3 2.100000 28.090000 - 4 at 1 C1021 AT4 4 1.575002 26.980000 - 5 ob 1 C1021 OB11 5 -1.049989 16.000000 - 6 obts 1 C1021 OBT44 6 -1.168789 16.000000 - 7 obts 1 C1021 OBT14 7 -1.168789 16.000000 - 8 ob 1 C1021 OB12 8 -1.049989 16.000000 - 9 obts 1 C1021 OBT43 9 -1.168789 16.000000 - 10 ob 1 C1021 OB6 10 -1.049989 16.000000 - 11 ob 1 C1021 OB22 11 -1.049989 16.000000 - 12 ob 1 C1021 OB23 12 -1.049989 16.000000 - 13 obts 1 C1021 OBT9 13 -1.168789 16.000000 - 14 ob 1 C1021 OB21 14 -1.049989 16.000000 - 15 ao 1 C1021 AO3 15 1.575000 26.980000 - 16 ao 1 C1021 AO4 16 1.575000 26.980000 - 17 ao 1 C1021 AO1 17 1.575000 26.980000 - 18 feo 1 C1021 FEO2 18 1.575000 55.850000 - 19 oh 1 C1021 OH4 19 -0.949989 16.000000 - 20 oh 1 C1021 OH23 20 -0.949989 16.000000 - 21 oh 1 C1021 OH12 21 -0.949989 16.000000 - 22 oh 1 C1021 OH3 22 -0.949989 16.000000 - 23 oh 1 C1021 OH2 23 -0.949989 16.000000 - 24 oh 1 C1021 OH41 24 -0.949989 16.000000 - 25 oh 1 C1021 OH34 25 -0.949989 16.000000 - 26 oh 1 C1021 OH1 26 -0.949989 16.000000 - 27 ho 1 C1021 HO2 27 0.425000 1.008000 - 28 ho 1 C1021 HO41 28 0.425000 1.008000 - 29 ho 1 C1021 HO34 29 0.425000 1.008000 - 30 ho 1 C1021 HO3 30 0.425000 1.008000 - 31 ho 1 C1021 HO4 31 0.425000 1.008000 - 32 ho 1 C1021 HO23 32 0.425000 1.008000 - 33 ho 1 C1021 HO12 33 0.425000 1.008000 - 34 ho 1 C1021 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1022.gro b/package/ClayCode/data/data/UCS/CD11/C1022.gro deleted file mode 100644 index 23ca54bd..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1022.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1022 - 34 - 1C1022 ST1 1 0.237 0.749 0.065 - 1C1022 ST2 2 -0.015 0.594 0.067 - 1C1022 ST3 3 -0.022 0.301 0.065 - 1C1022 AT4 4 0.244 0.147 0.067 - 1C1022 OB11 5 0.225 0.751 0.226 - 1C1022OBT44 6 0.255 0.135 0.227 - 1C1022OBT14 7 0.258 0.000 0.000 - 1C1022 OB12 8 -0.156 0.651 0.021 - 1C1022OBT43 9 0.360 0.236 0.001 - 1C1022 OBO6 10 0.480 0.304 0.226 - 1C1022 OB22 11 -0.005 0.582 0.227 - 1C1022 OB23 12 0.002 0.447 0.000 - 1C1022 OBT9 13 0.100 0.204 0.021 - 1C1022 OB21 14 0.104 0.683 0.001 - 1C1022 AO3 15 0.061 0.433 0.332 - 1C1022 FE24 16 0.321 0.283 0.332 - 1C1022 AO1 17 0.320 0.880 0.332 - 1C1022 AO2 18 0.064 0.730 0.332 - 1C1022 OHS4 19 0.223 0.413 0.232 - 1C1022 OH23 20 0.123 0.581 0.433 - 1C1022 OH12 21 0.164 0.855 0.431 - 1C1022 OHS3 22 0.162 0.306 0.434 - 1C1022 OH2 23 -0.035 0.860 0.232 - 1C1022OHS41 24 0.379 0.134 0.433 - 1C1022OHS34 25 0.420 0.408 0.431 - 1C1022 OH1 26 -0.095 0.753 0.434 - 1C1022 HO2 27 0.015 0.940 0.233 - 1C1022 HO41 28 0.410 0.129 0.527 - 1C1022 HO34 29 0.400 0.434 0.522 - 1C1022 HO3 30 0.137 0.264 0.519 - 1C1022 HO4 31 0.272 0.497 0.233 - 1C1022 HO23 32 0.150 0.576 0.527 - 1C1022 HO12 33 0.136 0.880 0.522 - 1C1022 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1022.itp b/package/ClayCode/data/data/UCS/CD11/C1022.itp deleted file mode 100644 index fdd6f97f..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1022.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1022 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1022 ST1 1 2.100000 28.090000 - 2 st 1 C1022 ST2 2 2.100000 28.090000 - 3 st 1 C1022 ST3 3 2.100000 28.090000 - 4 at 1 C1022 AT4 4 1.575000 26.980000 - 5 ob 1 C1022 OB11 5 -1.057266 16.000000 - 6 obts 1 C1022 OBT44 6 -1.176066 16.000000 - 7 obts 1 C1022 OBT14 7 -1.176066 16.000000 - 8 ob 1 C1022 OB12 8 -1.057266 16.000000 - 9 obts 1 C1022 OBT43 9 -1.176066 16.000000 - 10 obos 1 C1022 OBO6 10 -1.188066 16.000000 - 11 ob 1 C1022 OB22 11 -1.057266 16.000000 - 12 ob 1 C1022 OB23 12 -1.057266 16.000000 - 13 obts 1 C1022 OBT9 13 -1.176066 16.000000 - 14 ob 1 C1022 OB21 14 -1.057266 16.000000 - 15 ao 1 C1022 AO3 15 1.575000 26.980000 - 16 fe2 1 C1022 FE24 16 1.360000 55.850000 - 17 ao 1 C1022 AO1 17 1.575000 26.980000 - 18 ao 1 C1022 AO2 18 1.575000 26.980000 - 19 ohs 1 C1022 OHS4 19 -1.088068 16.000000 - 20 oh 1 C1022 OH23 20 -0.957267 16.000000 - 21 oh 1 C1022 OH12 21 -0.957267 16.000000 - 22 ohs 1 C1022 OHS3 22 -1.088068 16.000000 - 23 oh 1 C1022 OH2 23 -0.957267 16.000000 - 24 ohs 1 C1022 OHS41 24 -1.088068 16.000000 - 25 ohs 1 C1022 OHS34 25 -1.088068 16.000000 - 26 oh 1 C1022 OH1 26 -0.957267 16.000000 - 27 ho 1 C1022 HO2 27 0.425000 1.008000 - 28 ho 1 C1022 HO41 28 0.425000 1.008000 - 29 ho 1 C1022 HO34 29 0.425000 1.008000 - 30 ho 1 C1022 HO3 30 0.425000 1.008000 - 31 ho 1 C1022 HO4 31 0.425000 1.008000 - 32 ho 1 C1022 HO23 32 0.425000 1.008000 - 33 ho 1 C1022 HO12 33 0.425000 1.008000 - 34 ho 1 C1022 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1023.gro b/package/ClayCode/data/data/UCS/CD11/C1023.gro deleted file mode 100644 index fb236580..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1023.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1023 - 34 - 1C1023 ST1 1 0.237 0.749 0.065 - 1C1023 ST2 2 -0.015 0.594 0.067 - 1C1023 ST3 3 -0.022 0.301 0.065 - 1C1023 AT4 4 0.244 0.147 0.067 - 1C1023OBO11 5 0.225 0.751 0.226 - 1C1023OBT44 6 0.255 0.135 0.227 - 1C1023OBT14 7 0.258 0.000 0.000 - 1C1023 OB12 8 -0.156 0.651 0.021 - 1C1023OBT43 9 0.360 0.236 0.001 - 1C1023 OB6 10 0.480 0.304 0.226 - 1C1023OBO22 11 -0.005 0.582 0.227 - 1C1023 OB23 12 0.002 0.447 0.000 - 1C1023 OBT9 13 0.100 0.204 0.021 - 1C1023 OB21 14 0.104 0.683 0.001 - 1C1023 AO3 15 0.061 0.433 0.332 - 1C1023 AO4 16 0.321 0.283 0.332 - 1C1023 AO1 17 0.320 0.880 0.332 - 1C1023 FE22 18 0.064 0.730 0.332 - 1C1023 OH4 19 0.223 0.413 0.232 - 1C1023OHS23 20 0.123 0.581 0.433 - 1C1023OHS12 21 0.164 0.855 0.431 - 1C1023 OH3 22 0.162 0.306 0.434 - 1C1023 OHS2 23 -0.035 0.860 0.232 - 1C1023 OH41 24 0.379 0.134 0.433 - 1C1023 OH34 25 0.420 0.408 0.431 - 1C1023 OHS1 26 -0.095 0.753 0.434 - 1C1023 HO2 27 0.015 0.940 0.233 - 1C1023 HO41 28 0.410 0.129 0.527 - 1C1023 HO34 29 0.400 0.434 0.522 - 1C1023 HO3 30 0.137 0.264 0.519 - 1C1023 HO4 31 0.272 0.497 0.233 - 1C1023 HO23 32 0.150 0.576 0.527 - 1C1023 HO12 33 0.136 0.880 0.522 - 1C1023 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1023.itp b/package/ClayCode/data/data/UCS/CD11/C1023.itp deleted file mode 100644 index 6090851d..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1023.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1023 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1023 ST1 1 2.100000 28.090000 - 2 st 1 C1023 ST2 2 2.100000 28.090000 - 3 st 1 C1023 ST3 3 2.100000 28.090000 - 4 at 1 C1023 AT4 4 1.575000 26.980000 - 5 obos 1 C1023 OBO11 5 -1.180800 16.000000 - 6 obts 1 C1023 OBT44 6 -1.168800 16.000000 - 7 obts 1 C1023 OBT14 7 -1.168800 16.000000 - 8 ob 1 C1023 OB12 8 -1.050000 16.000000 - 9 obts 1 C1023 OBT43 9 -1.168800 16.000000 - 10 ob 1 C1023 OB6 10 -1.050000 16.000000 - 11 obos 1 C1023 OBO22 11 -1.180800 16.000000 - 12 ob 1 C1023 OB23 12 -1.050000 16.000000 - 13 obts 1 C1023 OBT9 13 -1.168800 16.000000 - 14 ob 1 C1023 OB21 14 -1.050000 16.000000 - 15 ao 1 C1023 AO3 15 1.575000 26.980000 - 16 ao 1 C1023 AO4 16 1.575000 26.980000 - 17 ao 1 C1023 AO1 17 1.575000 26.980000 - 18 fe2 1 C1023 FE22 18 1.360000 55.850000 - 19 oh 1 C1023 OH4 19 -0.950000 16.000000 - 20 ohs 1 C1023 OHS23 20 -1.080800 16.000000 - 21 ohs 1 C1023 OHS12 21 -1.080800 16.000000 - 22 oh 1 C1023 OH3 22 -0.950000 16.000000 - 23 ohs 1 C1023 OHS2 23 -1.080800 16.000000 - 24 oh 1 C1023 OH41 24 -0.950000 16.000000 - 25 oh 1 C1023 OH34 25 -0.950000 16.000000 - 26 ohs 1 C1023 OHS1 26 -1.080800 16.000000 - 27 ho 1 C1023 HO2 27 0.425000 1.008000 - 28 ho 1 C1023 HO41 28 0.425000 1.008000 - 29 ho 1 C1023 HO34 29 0.425000 1.008000 - 30 ho 1 C1023 HO3 30 0.425000 1.008000 - 31 ho 1 C1023 HO4 31 0.425000 1.008000 - 32 ho 1 C1023 HO23 32 0.425000 1.008000 - 33 ho 1 C1023 HO12 33 0.425000 1.008000 - 34 ho 1 C1023 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1024.gro b/package/ClayCode/data/data/UCS/CD11/C1024.gro deleted file mode 100644 index f51c07cc..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1024.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1024 - 34 - 1C1024 ST1 1 0.237 0.749 0.065 - 1C1024 ST2 2 -0.015 0.594 0.067 - 1C1024 ST3 3 -0.022 0.301 0.065 - 1C1024 AT4 4 0.244 0.147 0.067 - 1C1024 OB11 5 0.225 0.751 0.226 - 1C1024OBT44 6 0.255 0.135 0.227 - 1C1024OBT14 7 0.258 0.000 0.000 - 1C1024 OB12 8 -0.156 0.651 0.021 - 1C1024OBT43 9 0.360 0.236 0.001 - 1C1024 OBO6 10 0.480 0.304 0.226 - 1C1024 OB22 11 -0.005 0.582 0.227 - 1C1024 OB23 12 0.002 0.447 0.000 - 1C1024 OBT9 13 0.100 0.204 0.021 - 1C1024 OB21 14 0.104 0.683 0.001 - 1C1024 AO3 15 0.061 0.433 0.332 - 1C1024 MGO4 16 0.321 0.283 0.332 - 1C1024 AO1 17 0.320 0.880 0.332 - 1C1024 AO2 18 0.064 0.730 0.332 - 1C1024 OHS4 19 0.223 0.413 0.232 - 1C1024 OH23 20 0.123 0.581 0.433 - 1C1024 OH12 21 0.164 0.855 0.431 - 1C1024 OHS3 22 0.162 0.306 0.434 - 1C1024 OH2 23 -0.035 0.860 0.232 - 1C1024OHS41 24 0.379 0.134 0.433 - 1C1024OHS34 25 0.420 0.408 0.431 - 1C1024 OH1 26 -0.095 0.753 0.434 - 1C1024 HO2 27 0.015 0.940 0.233 - 1C1024 HO41 28 0.410 0.129 0.527 - 1C1024 HO34 29 0.400 0.434 0.522 - 1C1024 HO3 30 0.137 0.264 0.519 - 1C1024 HO4 31 0.272 0.497 0.233 - 1C1024 HO23 32 0.150 0.576 0.527 - 1C1024 HO12 33 0.136 0.880 0.522 - 1C1024 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1024.itp b/package/ClayCode/data/data/UCS/CD11/C1024.itp deleted file mode 100644 index 983f20d5..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1024.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1024 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1024 ST1 1 2.100000 28.090000 - 2 st 1 C1024 ST2 2 2.100000 28.090000 - 3 st 1 C1024 ST3 3 2.100000 28.090000 - 4 at 1 C1024 AT4 4 1.575000 26.980000 - 5 ob 1 C1024 OB11 5 -1.057266 16.000000 - 6 obts 1 C1024 OBT44 6 -1.176066 16.000000 - 7 obts 1 C1024 OBT14 7 -1.176066 16.000000 - 8 ob 1 C1024 OB12 8 -1.057266 16.000000 - 9 obts 1 C1024 OBT43 9 -1.176066 16.000000 - 10 obos 1 C1024 OBO6 10 -1.188066 16.000000 - 11 ob 1 C1024 OB22 11 -1.057266 16.000000 - 12 ob 1 C1024 OB23 12 -1.057266 16.000000 - 13 obts 1 C1024 OBT9 13 -1.176066 16.000000 - 14 ob 1 C1024 OB21 14 -1.057266 16.000000 - 15 ao 1 C1024 AO3 15 1.575000 26.980000 - 16 mgo 1 C1024 MGO4 16 1.360000 24.310000 - 17 ao 1 C1024 AO1 17 1.575000 26.980000 - 18 ao 1 C1024 AO2 18 1.575000 26.980000 - 19 ohs 1 C1024 OHS4 19 -1.088068 16.000000 - 20 oh 1 C1024 OH23 20 -0.957267 16.000000 - 21 oh 1 C1024 OH12 21 -0.957267 16.000000 - 22 ohs 1 C1024 OHS3 22 -1.088068 16.000000 - 23 oh 1 C1024 OH2 23 -0.957267 16.000000 - 24 ohs 1 C1024 OHS41 24 -1.088068 16.000000 - 25 ohs 1 C1024 OHS34 25 -1.088068 16.000000 - 26 oh 1 C1024 OH1 26 -0.957267 16.000000 - 27 ho 1 C1024 HO2 27 0.425000 1.008000 - 28 ho 1 C1024 HO41 28 0.425000 1.008000 - 29 ho 1 C1024 HO34 29 0.425000 1.008000 - 30 ho 1 C1024 HO3 30 0.425000 1.008000 - 31 ho 1 C1024 HO4 31 0.425000 1.008000 - 32 ho 1 C1024 HO23 32 0.425000 1.008000 - 33 ho 1 C1024 HO12 33 0.425000 1.008000 - 34 ho 1 C1024 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1025.gro b/package/ClayCode/data/data/UCS/CD11/C1025.gro deleted file mode 100644 index 4b56bb22..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1025.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1025 - 34 - 1C1025 ST1 1 0.237 0.749 0.065 - 1C1025 ST2 2 -0.015 0.594 0.067 - 1C1025 ST3 3 -0.022 0.301 0.065 - 1C1025 AT4 4 0.244 0.147 0.067 - 1C1025OBO11 5 0.225 0.751 0.226 - 1C1025OBT44 6 0.255 0.135 0.227 - 1C1025OBT14 7 0.258 0.000 0.000 - 1C1025 OB12 8 -0.156 0.651 0.021 - 1C1025OBT43 9 0.360 0.236 0.001 - 1C1025 OB6 10 0.480 0.304 0.226 - 1C1025OBO22 11 -0.005 0.582 0.227 - 1C1025 OB23 12 0.002 0.447 0.000 - 1C1025 OBT9 13 0.100 0.204 0.021 - 1C1025 OB21 14 0.104 0.683 0.001 - 1C1025 AO3 15 0.061 0.433 0.332 - 1C1025 AO4 16 0.321 0.283 0.332 - 1C1025 AO1 17 0.320 0.880 0.332 - 1C1025 MGO2 18 0.064 0.730 0.332 - 1C1025 OH4 19 0.223 0.413 0.232 - 1C1025OHS23 20 0.123 0.581 0.433 - 1C1025OHS12 21 0.164 0.855 0.431 - 1C1025 OH3 22 0.162 0.306 0.434 - 1C1025 OHS2 23 -0.035 0.860 0.232 - 1C1025 OH41 24 0.379 0.134 0.433 - 1C1025 OH34 25 0.420 0.408 0.431 - 1C1025 OHS1 26 -0.095 0.753 0.434 - 1C1025 HO2 27 0.015 0.940 0.233 - 1C1025 HO41 28 0.410 0.129 0.527 - 1C1025 HO34 29 0.400 0.434 0.522 - 1C1025 HO3 30 0.137 0.264 0.519 - 1C1025 HO4 31 0.272 0.497 0.233 - 1C1025 HO23 32 0.150 0.576 0.527 - 1C1025 HO12 33 0.136 0.880 0.522 - 1C1025 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1025.itp b/package/ClayCode/data/data/UCS/CD11/C1025.itp deleted file mode 100644 index 9c533e54..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1025.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1025 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1025 ST1 1 2.100000 28.090000 - 2 st 1 C1025 ST2 2 2.100000 28.090000 - 3 st 1 C1025 ST3 3 2.100000 28.090000 - 4 at 1 C1025 AT4 4 1.575000 26.980000 - 5 obos 1 C1025 OBO11 5 -1.180800 16.000000 - 6 obts 1 C1025 OBT44 6 -1.168800 16.000000 - 7 obts 1 C1025 OBT14 7 -1.168800 16.000000 - 8 ob 1 C1025 OB12 8 -1.050000 16.000000 - 9 obts 1 C1025 OBT43 9 -1.168800 16.000000 - 10 ob 1 C1025 OB6 10 -1.050000 16.000000 - 11 obos 1 C1025 OBO22 11 -1.180800 16.000000 - 12 ob 1 C1025 OB23 12 -1.050000 16.000000 - 13 obts 1 C1025 OBT9 13 -1.168800 16.000000 - 14 ob 1 C1025 OB21 14 -1.050000 16.000000 - 15 ao 1 C1025 AO3 15 1.575000 26.980000 - 16 ao 1 C1025 AO4 16 1.575000 26.980000 - 17 ao 1 C1025 AO1 17 1.575000 26.980000 - 18 mgo 1 C1025 MGO2 18 1.360000 24.310000 - 19 oh 1 C1025 OH4 19 -0.950000 16.000000 - 20 ohs 1 C1025 OHS23 20 -1.080800 16.000000 - 21 ohs 1 C1025 OHS12 21 -1.080800 16.000000 - 22 oh 1 C1025 OH3 22 -0.950000 16.000000 - 23 ohs 1 C1025 OHS2 23 -1.080800 16.000000 - 24 oh 1 C1025 OH41 24 -0.950000 16.000000 - 25 oh 1 C1025 OH34 25 -0.950000 16.000000 - 26 ohs 1 C1025 OHS1 26 -1.080800 16.000000 - 27 ho 1 C1025 HO2 27 0.425000 1.008000 - 28 ho 1 C1025 HO41 28 0.425000 1.008000 - 29 ho 1 C1025 HO34 29 0.425000 1.008000 - 30 ho 1 C1025 HO3 30 0.425000 1.008000 - 31 ho 1 C1025 HO4 31 0.425000 1.008000 - 32 ho 1 C1025 HO23 32 0.425000 1.008000 - 33 ho 1 C1025 HO12 33 0.425000 1.008000 - 34 ho 1 C1025 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1026.gro b/package/ClayCode/data/data/UCS/CD11/C1026.gro deleted file mode 100644 index 0f31588c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1026.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1026 - 34 - 1C1026 ST1 1 0.237 0.749 0.065 - 1C1026 FET2 2 -0.015 0.594 0.067 - 1C1026 ST3 3 -0.022 0.301 0.065 - 1C1026 FET4 4 0.244 0.147 0.067 - 1C1026 OB11 5 0.225 0.751 0.226 - 1C1026OBT44 6 0.255 0.135 0.227 - 1C1026OBT14 7 0.258 0.000 0.000 - 1C1026OBT12 8 -0.156 0.651 0.021 - 1C1026OBT43 9 0.360 0.236 0.001 - 1C1026 OB6 10 0.480 0.304 0.226 - 1C1026OBT22 11 -0.005 0.582 0.227 - 1C1026OBT23 12 0.002 0.447 0.000 - 1C1026 OBT9 13 0.100 0.204 0.021 - 1C1026OBT21 14 0.104 0.683 0.001 - 1C1026 AO3 15 0.061 0.433 0.332 - 1C1026 AO4 16 0.321 0.283 0.332 - 1C1026 AO1 17 0.320 0.880 0.332 - 1C1026 AO2 18 0.064 0.730 0.332 - 1C1026 OH4 19 0.223 0.413 0.232 - 1C1026 OH23 20 0.123 0.581 0.433 - 1C1026 OH12 21 0.164 0.855 0.431 - 1C1026 OH3 22 0.162 0.306 0.434 - 1C1026 OH2 23 -0.035 0.860 0.232 - 1C1026 OH41 24 0.379 0.134 0.433 - 1C1026 OH34 25 0.420 0.408 0.431 - 1C1026 OH1 26 -0.095 0.753 0.434 - 1C1026 HO2 27 0.015 0.940 0.233 - 1C1026 HO41 28 0.410 0.129 0.527 - 1C1026 HO34 29 0.400 0.434 0.522 - 1C1026 HO3 30 0.137 0.264 0.519 - 1C1026 HO4 31 0.272 0.497 0.233 - 1C1026 HO23 32 0.150 0.576 0.527 - 1C1026 HO12 33 0.136 0.880 0.522 - 1C1026 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1026.itp b/package/ClayCode/data/data/UCS/CD11/C1026.itp deleted file mode 100644 index 93f0741e..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1026.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1026 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1026 ST1 1 2.100000 28.090000 - 2 fet 1 C1026 FET2 2 1.575000 55.850000 - 3 st 1 C1026 ST3 3 2.100000 28.090000 - 4 fet 1 C1026 FET4 4 1.575000 55.850000 - 5 ob 1 C1026 OB11 5 -1.049978 16.000000 - 6 obts 1 C1026 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1026 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1026 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1026 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1026 OB6 10 -1.049978 16.000000 - 11 obts 1 C1026 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1026 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1026 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1026 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1026 AO3 15 1.575001 26.980000 - 16 ao 1 C1026 AO4 16 1.575001 26.980000 - 17 ao 1 C1026 AO1 17 1.575001 26.980000 - 18 ao 1 C1026 AO2 18 1.575001 26.980000 - 19 oh 1 C1026 OH4 19 -0.949978 16.000000 - 20 oh 1 C1026 OH23 20 -0.949978 16.000000 - 21 oh 1 C1026 OH12 21 -0.949978 16.000000 - 22 oh 1 C1026 OH3 22 -0.949978 16.000000 - 23 oh 1 C1026 OH2 23 -0.949978 16.000000 - 24 oh 1 C1026 OH41 24 -0.949978 16.000000 - 25 oh 1 C1026 OH34 25 -0.949978 16.000000 - 26 oh 1 C1026 OH1 26 -0.949978 16.000000 - 27 ho 1 C1026 HO2 27 0.425000 1.008000 - 28 ho 1 C1026 HO41 28 0.425000 1.008000 - 29 ho 1 C1026 HO34 29 0.425000 1.008000 - 30 ho 1 C1026 HO3 30 0.425000 1.008000 - 31 ho 1 C1026 HO4 31 0.425000 1.008000 - 32 ho 1 C1026 HO23 32 0.425000 1.008000 - 33 ho 1 C1026 HO12 33 0.425000 1.008000 - 34 ho 1 C1026 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1027.gro b/package/ClayCode/data/data/UCS/CD11/C1027.gro deleted file mode 100644 index 6a7b56aa..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1027.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1027 - 34 - 1C1027 ST1 1 0.237 0.749 0.065 - 1C1027 FET2 2 -0.015 0.594 0.067 - 1C1027 ST3 3 -0.022 0.301 0.065 - 1C1027 ST4 4 0.244 0.147 0.067 - 1C1027 OB11 5 0.225 0.751 0.226 - 1C1027 OB44 6 0.255 0.135 0.227 - 1C1027 OB14 7 0.258 0.000 0.000 - 1C1027OBT12 8 -0.156 0.651 0.021 - 1C1027 OB43 9 0.360 0.236 0.001 - 1C1027 OB6 10 0.480 0.304 0.226 - 1C1027OBT22 11 -0.005 0.582 0.227 - 1C1027OBT23 12 0.002 0.447 0.000 - 1C1027 OB9 13 0.100 0.204 0.021 - 1C1027OBT21 14 0.104 0.683 0.001 - 1C1027 AO3 15 0.061 0.433 0.332 - 1C1027 FEO4 16 0.321 0.283 0.332 - 1C1027 AO1 17 0.320 0.880 0.332 - 1C1027 AO2 18 0.064 0.730 0.332 - 1C1027 OH4 19 0.223 0.413 0.232 - 1C1027 OH23 20 0.123 0.581 0.433 - 1C1027 OH12 21 0.164 0.855 0.431 - 1C1027 OH3 22 0.162 0.306 0.434 - 1C1027 OH2 23 -0.035 0.860 0.232 - 1C1027 OH41 24 0.379 0.134 0.433 - 1C1027 OH34 25 0.420 0.408 0.431 - 1C1027 OH1 26 -0.095 0.753 0.434 - 1C1027 HO2 27 0.015 0.940 0.233 - 1C1027 HO41 28 0.410 0.129 0.527 - 1C1027 HO34 29 0.400 0.434 0.522 - 1C1027 HO3 30 0.137 0.264 0.519 - 1C1027 HO4 31 0.272 0.497 0.233 - 1C1027 HO23 32 0.150 0.576 0.527 - 1C1027 HO12 33 0.136 0.880 0.522 - 1C1027 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1027.itp b/package/ClayCode/data/data/UCS/CD11/C1027.itp deleted file mode 100644 index b6b183bc..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1027.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1027 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1027 ST1 1 2.100000 28.090000 - 2 fet 1 C1027 FET2 2 1.575002 55.850000 - 3 st 1 C1027 ST3 3 2.100000 28.090000 - 4 st 1 C1027 ST4 4 2.100000 28.090000 - 5 ob 1 C1027 OB11 5 -1.049989 16.000000 - 6 ob 1 C1027 OB44 6 -1.049989 16.000000 - 7 ob 1 C1027 OB14 7 -1.049989 16.000000 - 8 obts 1 C1027 OBT12 8 -1.168789 16.000000 - 9 ob 1 C1027 OB43 9 -1.049989 16.000000 - 10 ob 1 C1027 OB6 10 -1.049989 16.000000 - 11 obts 1 C1027 OBT22 11 -1.168789 16.000000 - 12 obts 1 C1027 OBT23 12 -1.168789 16.000000 - 13 ob 1 C1027 OB9 13 -1.049989 16.000000 - 14 obts 1 C1027 OBT21 14 -1.168789 16.000000 - 15 ao 1 C1027 AO3 15 1.575000 26.980000 - 16 feo 1 C1027 FEO4 16 1.575000 55.850000 - 17 ao 1 C1027 AO1 17 1.575000 26.980000 - 18 ao 1 C1027 AO2 18 1.575000 26.980000 - 19 oh 1 C1027 OH4 19 -0.949989 16.000000 - 20 oh 1 C1027 OH23 20 -0.949989 16.000000 - 21 oh 1 C1027 OH12 21 -0.949989 16.000000 - 22 oh 1 C1027 OH3 22 -0.949989 16.000000 - 23 oh 1 C1027 OH2 23 -0.949989 16.000000 - 24 oh 1 C1027 OH41 24 -0.949989 16.000000 - 25 oh 1 C1027 OH34 25 -0.949989 16.000000 - 26 oh 1 C1027 OH1 26 -0.949989 16.000000 - 27 ho 1 C1027 HO2 27 0.425000 1.008000 - 28 ho 1 C1027 HO41 28 0.425000 1.008000 - 29 ho 1 C1027 HO34 29 0.425000 1.008000 - 30 ho 1 C1027 HO3 30 0.425000 1.008000 - 31 ho 1 C1027 HO4 31 0.425000 1.008000 - 32 ho 1 C1027 HO23 32 0.425000 1.008000 - 33 ho 1 C1027 HO12 33 0.425000 1.008000 - 34 ho 1 C1027 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1028.gro b/package/ClayCode/data/data/UCS/CD11/C1028.gro deleted file mode 100644 index 4a0813f6..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1028.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1028 - 34 - 1C1028 ST1 1 0.237 0.749 0.065 - 1C1028 FET2 2 -0.015 0.594 0.067 - 1C1028 ST3 3 -0.022 0.301 0.065 - 1C1028 ST4 4 0.244 0.147 0.067 - 1C1028 OB11 5 0.225 0.751 0.226 - 1C1028 OB44 6 0.255 0.135 0.227 - 1C1028 OB14 7 0.258 0.000 0.000 - 1C1028OBT12 8 -0.156 0.651 0.021 - 1C1028 OB43 9 0.360 0.236 0.001 - 1C1028 OB6 10 0.480 0.304 0.226 - 1C1028OBT22 11 -0.005 0.582 0.227 - 1C1028OBT23 12 0.002 0.447 0.000 - 1C1028 OB9 13 0.100 0.204 0.021 - 1C1028OBT21 14 0.104 0.683 0.001 - 1C1028 AO3 15 0.061 0.433 0.332 - 1C1028 AO4 16 0.321 0.283 0.332 - 1C1028 AO1 17 0.320 0.880 0.332 - 1C1028 FEO2 18 0.064 0.730 0.332 - 1C1028 OH4 19 0.223 0.413 0.232 - 1C1028 OH23 20 0.123 0.581 0.433 - 1C1028 OH12 21 0.164 0.855 0.431 - 1C1028 OH3 22 0.162 0.306 0.434 - 1C1028 OH2 23 -0.035 0.860 0.232 - 1C1028 OH41 24 0.379 0.134 0.433 - 1C1028 OH34 25 0.420 0.408 0.431 - 1C1028 OH1 26 -0.095 0.753 0.434 - 1C1028 HO2 27 0.015 0.940 0.233 - 1C1028 HO41 28 0.410 0.129 0.527 - 1C1028 HO34 29 0.400 0.434 0.522 - 1C1028 HO3 30 0.137 0.264 0.519 - 1C1028 HO4 31 0.272 0.497 0.233 - 1C1028 HO23 32 0.150 0.576 0.527 - 1C1028 HO12 33 0.136 0.880 0.522 - 1C1028 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1028.itp b/package/ClayCode/data/data/UCS/CD11/C1028.itp deleted file mode 100644 index 3fba5f79..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1028.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1028 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1028 ST1 1 2.100000 28.090000 - 2 fet 1 C1028 FET2 2 1.575002 55.850000 - 3 st 1 C1028 ST3 3 2.100000 28.090000 - 4 st 1 C1028 ST4 4 2.100000 28.090000 - 5 ob 1 C1028 OB11 5 -1.049989 16.000000 - 6 ob 1 C1028 OB44 6 -1.049989 16.000000 - 7 ob 1 C1028 OB14 7 -1.049989 16.000000 - 8 obts 1 C1028 OBT12 8 -1.168789 16.000000 - 9 ob 1 C1028 OB43 9 -1.049989 16.000000 - 10 ob 1 C1028 OB6 10 -1.049989 16.000000 - 11 obts 1 C1028 OBT22 11 -1.168789 16.000000 - 12 obts 1 C1028 OBT23 12 -1.168789 16.000000 - 13 ob 1 C1028 OB9 13 -1.049989 16.000000 - 14 obts 1 C1028 OBT21 14 -1.168789 16.000000 - 15 ao 1 C1028 AO3 15 1.575000 26.980000 - 16 ao 1 C1028 AO4 16 1.575000 26.980000 - 17 ao 1 C1028 AO1 17 1.575000 26.980000 - 18 feo 1 C1028 FEO2 18 1.575000 55.850000 - 19 oh 1 C1028 OH4 19 -0.949989 16.000000 - 20 oh 1 C1028 OH23 20 -0.949989 16.000000 - 21 oh 1 C1028 OH12 21 -0.949989 16.000000 - 22 oh 1 C1028 OH3 22 -0.949989 16.000000 - 23 oh 1 C1028 OH2 23 -0.949989 16.000000 - 24 oh 1 C1028 OH41 24 -0.949989 16.000000 - 25 oh 1 C1028 OH34 25 -0.949989 16.000000 - 26 oh 1 C1028 OH1 26 -0.949989 16.000000 - 27 ho 1 C1028 HO2 27 0.425000 1.008000 - 28 ho 1 C1028 HO41 28 0.425000 1.008000 - 29 ho 1 C1028 HO34 29 0.425000 1.008000 - 30 ho 1 C1028 HO3 30 0.425000 1.008000 - 31 ho 1 C1028 HO4 31 0.425000 1.008000 - 32 ho 1 C1028 HO23 32 0.425000 1.008000 - 33 ho 1 C1028 HO12 33 0.425000 1.008000 - 34 ho 1 C1028 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1029.gro b/package/ClayCode/data/data/UCS/CD11/C1029.gro deleted file mode 100644 index ffba68d7..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1029.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1029 - 34 - 1C1029 ST1 1 0.237 0.749 0.065 - 1C1029 FET2 2 -0.015 0.594 0.067 - 1C1029 ST3 3 -0.022 0.301 0.065 - 1C1029 ST4 4 0.244 0.147 0.067 - 1C1029 OB11 5 0.225 0.751 0.226 - 1C1029OBO44 6 0.255 0.135 0.227 - 1C1029 OB14 7 0.258 0.000 0.000 - 1C1029OBT12 8 -0.156 0.651 0.021 - 1C1029 OB43 9 0.360 0.236 0.001 - 1C1029 OBO6 10 0.480 0.304 0.226 - 1C1029OBT22 11 -0.005 0.582 0.227 - 1C1029OBT23 12 0.002 0.447 0.000 - 1C1029 OB9 13 0.100 0.204 0.021 - 1C1029OBT21 14 0.104 0.683 0.001 - 1C1029 AO3 15 0.061 0.433 0.332 - 1C1029 FE24 16 0.321 0.283 0.332 - 1C1029 AO1 17 0.320 0.880 0.332 - 1C1029 AO2 18 0.064 0.730 0.332 - 1C1029 OHS4 19 0.223 0.413 0.232 - 1C1029 OH23 20 0.123 0.581 0.433 - 1C1029 OH12 21 0.164 0.855 0.431 - 1C1029 OHS3 22 0.162 0.306 0.434 - 1C1029 OH2 23 -0.035 0.860 0.232 - 1C1029OHS41 24 0.379 0.134 0.433 - 1C1029OHS34 25 0.420 0.408 0.431 - 1C1029 OH1 26 -0.095 0.753 0.434 - 1C1029 HO2 27 0.015 0.940 0.233 - 1C1029 HO41 28 0.410 0.129 0.527 - 1C1029 HO34 29 0.400 0.434 0.522 - 1C1029 HO3 30 0.137 0.264 0.519 - 1C1029 HO4 31 0.272 0.497 0.233 - 1C1029 HO23 32 0.150 0.576 0.527 - 1C1029 HO12 33 0.136 0.880 0.522 - 1C1029 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1029.itp b/package/ClayCode/data/data/UCS/CD11/C1029.itp deleted file mode 100644 index b2e780a8..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1029.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1029 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1029 ST1 1 2.100000 28.090000 - 2 fet 1 C1029 FET2 2 1.575000 55.850000 - 3 st 1 C1029 ST3 3 2.100000 28.090000 - 4 st 1 C1029 ST4 4 2.100000 28.090000 - 5 ob 1 C1029 OB11 5 -1.050000 16.000000 - 6 obos 1 C1029 OBO44 6 -1.180800 16.000000 - 7 ob 1 C1029 OB14 7 -1.050000 16.000000 - 8 obts 1 C1029 OBT12 8 -1.168800 16.000000 - 9 ob 1 C1029 OB43 9 -1.050000 16.000000 - 10 obos 1 C1029 OBO6 10 -1.180800 16.000000 - 11 obts 1 C1029 OBT22 11 -1.168800 16.000000 - 12 obts 1 C1029 OBT23 12 -1.168800 16.000000 - 13 ob 1 C1029 OB9 13 -1.050000 16.000000 - 14 obts 1 C1029 OBT21 14 -1.168800 16.000000 - 15 ao 1 C1029 AO3 15 1.575000 26.980000 - 16 fe2 1 C1029 FE24 16 1.360000 55.850000 - 17 ao 1 C1029 AO1 17 1.575000 26.980000 - 18 ao 1 C1029 AO2 18 1.575000 26.980000 - 19 ohs 1 C1029 OHS4 19 -1.080800 16.000000 - 20 oh 1 C1029 OH23 20 -0.950000 16.000000 - 21 oh 1 C1029 OH12 21 -0.950000 16.000000 - 22 ohs 1 C1029 OHS3 22 -1.080800 16.000000 - 23 oh 1 C1029 OH2 23 -0.950000 16.000000 - 24 ohs 1 C1029 OHS41 24 -1.080800 16.000000 - 25 ohs 1 C1029 OHS34 25 -1.080800 16.000000 - 26 oh 1 C1029 OH1 26 -0.950000 16.000000 - 27 ho 1 C1029 HO2 27 0.425000 1.008000 - 28 ho 1 C1029 HO41 28 0.425000 1.008000 - 29 ho 1 C1029 HO34 29 0.425000 1.008000 - 30 ho 1 C1029 HO3 30 0.425000 1.008000 - 31 ho 1 C1029 HO4 31 0.425000 1.008000 - 32 ho 1 C1029 HO23 32 0.425000 1.008000 - 33 ho 1 C1029 HO12 33 0.425000 1.008000 - 34 ho 1 C1029 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1030.gro b/package/ClayCode/data/data/UCS/CD11/C1030.gro deleted file mode 100644 index 2bb3272a..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1030.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1030 - 34 - 1C1030 ST1 1 0.237 0.749 0.065 - 1C1030 FET2 2 -0.015 0.594 0.067 - 1C1030 ST3 3 -0.022 0.301 0.065 - 1C1030 ST4 4 0.244 0.147 0.067 - 1C1030OBO11 5 0.225 0.751 0.226 - 1C1030 OB44 6 0.255 0.135 0.227 - 1C1030 OB14 7 0.258 0.000 0.000 - 1C1030OBT12 8 -0.156 0.651 0.021 - 1C1030 OB43 9 0.360 0.236 0.001 - 1C1030 OB6 10 0.480 0.304 0.226 - 1C1030OBT22 11 -0.005 0.582 0.227 - 1C1030OBT23 12 0.002 0.447 0.000 - 1C1030 OB9 13 0.100 0.204 0.021 - 1C1030OBT21 14 0.104 0.683 0.001 - 1C1030 AO3 15 0.061 0.433 0.332 - 1C1030 AO4 16 0.321 0.283 0.332 - 1C1030 AO1 17 0.320 0.880 0.332 - 1C1030 FE22 18 0.064 0.730 0.332 - 1C1030 OH4 19 0.223 0.413 0.232 - 1C1030OHS23 20 0.123 0.581 0.433 - 1C1030OHS12 21 0.164 0.855 0.431 - 1C1030 OH3 22 0.162 0.306 0.434 - 1C1030 OHS2 23 -0.035 0.860 0.232 - 1C1030 OH41 24 0.379 0.134 0.433 - 1C1030 OH34 25 0.420 0.408 0.431 - 1C1030 OHS1 26 -0.095 0.753 0.434 - 1C1030 HO2 27 0.015 0.940 0.233 - 1C1030 HO41 28 0.410 0.129 0.527 - 1C1030 HO34 29 0.400 0.434 0.522 - 1C1030 HO3 30 0.137 0.264 0.519 - 1C1030 HO4 31 0.272 0.497 0.233 - 1C1030 HO23 32 0.150 0.576 0.527 - 1C1030 HO12 33 0.136 0.880 0.522 - 1C1030 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1030.itp b/package/ClayCode/data/data/UCS/CD11/C1030.itp deleted file mode 100644 index 34e04448..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1030.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1030 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1030 ST1 1 2.100000 28.090000 - 2 fet 1 C1030 FET2 2 1.575000 55.850000 - 3 st 1 C1030 ST3 3 2.100000 28.090000 - 4 st 1 C1030 ST4 4 2.100000 28.090000 - 5 obos 1 C1030 OBO11 5 -1.188066 16.000000 - 6 ob 1 C1030 OB44 6 -1.057266 16.000000 - 7 ob 1 C1030 OB14 7 -1.057266 16.000000 - 8 obts 1 C1030 OBT12 8 -1.176066 16.000000 - 9 ob 1 C1030 OB43 9 -1.057266 16.000000 - 10 ob 1 C1030 OB6 10 -1.057266 16.000000 - 11 obts 1 C1030 OBT22 11 -1.176066 16.000000 - 12 obts 1 C1030 OBT23 12 -1.176066 16.000000 - 13 ob 1 C1030 OB9 13 -1.057266 16.000000 - 14 obts 1 C1030 OBT21 14 -1.176066 16.000000 - 15 ao 1 C1030 AO3 15 1.575000 26.980000 - 16 ao 1 C1030 AO4 16 1.575000 26.980000 - 17 ao 1 C1030 AO1 17 1.575000 26.980000 - 18 fe2 1 C1030 FE22 18 1.360000 55.850000 - 19 oh 1 C1030 OH4 19 -0.957267 16.000000 - 20 ohs 1 C1030 OHS23 20 -1.088068 16.000000 - 21 ohs 1 C1030 OHS12 21 -1.088068 16.000000 - 22 oh 1 C1030 OH3 22 -0.957267 16.000000 - 23 ohs 1 C1030 OHS2 23 -1.088068 16.000000 - 24 oh 1 C1030 OH41 24 -0.957267 16.000000 - 25 oh 1 C1030 OH34 25 -0.957267 16.000000 - 26 ohs 1 C1030 OHS1 26 -1.088068 16.000000 - 27 ho 1 C1030 HO2 27 0.425000 1.008000 - 28 ho 1 C1030 HO41 28 0.425000 1.008000 - 29 ho 1 C1030 HO34 29 0.425000 1.008000 - 30 ho 1 C1030 HO3 30 0.425000 1.008000 - 31 ho 1 C1030 HO4 31 0.425000 1.008000 - 32 ho 1 C1030 HO23 32 0.425000 1.008000 - 33 ho 1 C1030 HO12 33 0.425000 1.008000 - 34 ho 1 C1030 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1031.gro b/package/ClayCode/data/data/UCS/CD11/C1031.gro deleted file mode 100644 index 799dee2a..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1031.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1031 - 34 - 1C1031 ST1 1 0.237 0.749 0.065 - 1C1031 FET2 2 -0.015 0.594 0.067 - 1C1031 ST3 3 -0.022 0.301 0.065 - 1C1031 ST4 4 0.244 0.147 0.067 - 1C1031 OB11 5 0.225 0.751 0.226 - 1C1031OBO44 6 0.255 0.135 0.227 - 1C1031 OB14 7 0.258 0.000 0.000 - 1C1031OBT12 8 -0.156 0.651 0.021 - 1C1031 OB43 9 0.360 0.236 0.001 - 1C1031 OBO6 10 0.480 0.304 0.226 - 1C1031OBT22 11 -0.005 0.582 0.227 - 1C1031OBT23 12 0.002 0.447 0.000 - 1C1031 OB9 13 0.100 0.204 0.021 - 1C1031OBT21 14 0.104 0.683 0.001 - 1C1031 AO3 15 0.061 0.433 0.332 - 1C1031 MGO4 16 0.321 0.283 0.332 - 1C1031 AO1 17 0.320 0.880 0.332 - 1C1031 AO2 18 0.064 0.730 0.332 - 1C1031 OHS4 19 0.223 0.413 0.232 - 1C1031 OH23 20 0.123 0.581 0.433 - 1C1031 OH12 21 0.164 0.855 0.431 - 1C1031 OHS3 22 0.162 0.306 0.434 - 1C1031 OH2 23 -0.035 0.860 0.232 - 1C1031OHS41 24 0.379 0.134 0.433 - 1C1031OHS34 25 0.420 0.408 0.431 - 1C1031 OH1 26 -0.095 0.753 0.434 - 1C1031 HO2 27 0.015 0.940 0.233 - 1C1031 HO41 28 0.410 0.129 0.527 - 1C1031 HO34 29 0.400 0.434 0.522 - 1C1031 HO3 30 0.137 0.264 0.519 - 1C1031 HO4 31 0.272 0.497 0.233 - 1C1031 HO23 32 0.150 0.576 0.527 - 1C1031 HO12 33 0.136 0.880 0.522 - 1C1031 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1031.itp b/package/ClayCode/data/data/UCS/CD11/C1031.itp deleted file mode 100644 index f9c0d2f2..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1031.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1031 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1031 ST1 1 2.100000 28.090000 - 2 fet 1 C1031 FET2 2 1.575000 55.850000 - 3 st 1 C1031 ST3 3 2.100000 28.090000 - 4 st 1 C1031 ST4 4 2.100000 28.090000 - 5 ob 1 C1031 OB11 5 -1.050000 16.000000 - 6 obos 1 C1031 OBO44 6 -1.180800 16.000000 - 7 ob 1 C1031 OB14 7 -1.050000 16.000000 - 8 obts 1 C1031 OBT12 8 -1.168800 16.000000 - 9 ob 1 C1031 OB43 9 -1.050000 16.000000 - 10 obos 1 C1031 OBO6 10 -1.180800 16.000000 - 11 obts 1 C1031 OBT22 11 -1.168800 16.000000 - 12 obts 1 C1031 OBT23 12 -1.168800 16.000000 - 13 ob 1 C1031 OB9 13 -1.050000 16.000000 - 14 obts 1 C1031 OBT21 14 -1.168800 16.000000 - 15 ao 1 C1031 AO3 15 1.575000 26.980000 - 16 mgo 1 C1031 MGO4 16 1.360000 24.310000 - 17 ao 1 C1031 AO1 17 1.575000 26.980000 - 18 ao 1 C1031 AO2 18 1.575000 26.980000 - 19 ohs 1 C1031 OHS4 19 -1.080800 16.000000 - 20 oh 1 C1031 OH23 20 -0.950000 16.000000 - 21 oh 1 C1031 OH12 21 -0.950000 16.000000 - 22 ohs 1 C1031 OHS3 22 -1.080800 16.000000 - 23 oh 1 C1031 OH2 23 -0.950000 16.000000 - 24 ohs 1 C1031 OHS41 24 -1.080800 16.000000 - 25 ohs 1 C1031 OHS34 25 -1.080800 16.000000 - 26 oh 1 C1031 OH1 26 -0.950000 16.000000 - 27 ho 1 C1031 HO2 27 0.425000 1.008000 - 28 ho 1 C1031 HO41 28 0.425000 1.008000 - 29 ho 1 C1031 HO34 29 0.425000 1.008000 - 30 ho 1 C1031 HO3 30 0.425000 1.008000 - 31 ho 1 C1031 HO4 31 0.425000 1.008000 - 32 ho 1 C1031 HO23 32 0.425000 1.008000 - 33 ho 1 C1031 HO12 33 0.425000 1.008000 - 34 ho 1 C1031 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1032.gro b/package/ClayCode/data/data/UCS/CD11/C1032.gro deleted file mode 100644 index 9c9d5d2c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1032.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1032 - 34 - 1C1032 ST1 1 0.237 0.749 0.065 - 1C1032 FET2 2 -0.015 0.594 0.067 - 1C1032 ST3 3 -0.022 0.301 0.065 - 1C1032 ST4 4 0.244 0.147 0.067 - 1C1032OBO11 5 0.225 0.751 0.226 - 1C1032 OB44 6 0.255 0.135 0.227 - 1C1032 OB14 7 0.258 0.000 0.000 - 1C1032OBT12 8 -0.156 0.651 0.021 - 1C1032 OB43 9 0.360 0.236 0.001 - 1C1032 OB6 10 0.480 0.304 0.226 - 1C1032OBT22 11 -0.005 0.582 0.227 - 1C1032OBT23 12 0.002 0.447 0.000 - 1C1032 OB9 13 0.100 0.204 0.021 - 1C1032OBT21 14 0.104 0.683 0.001 - 1C1032 AO3 15 0.061 0.433 0.332 - 1C1032 AO4 16 0.321 0.283 0.332 - 1C1032 AO1 17 0.320 0.880 0.332 - 1C1032 MGO2 18 0.064 0.730 0.332 - 1C1032 OH4 19 0.223 0.413 0.232 - 1C1032OHS23 20 0.123 0.581 0.433 - 1C1032OHS12 21 0.164 0.855 0.431 - 1C1032 OH3 22 0.162 0.306 0.434 - 1C1032 OHS2 23 -0.035 0.860 0.232 - 1C1032 OH41 24 0.379 0.134 0.433 - 1C1032 OH34 25 0.420 0.408 0.431 - 1C1032 OHS1 26 -0.095 0.753 0.434 - 1C1032 HO2 27 0.015 0.940 0.233 - 1C1032 HO41 28 0.410 0.129 0.527 - 1C1032 HO34 29 0.400 0.434 0.522 - 1C1032 HO3 30 0.137 0.264 0.519 - 1C1032 HO4 31 0.272 0.497 0.233 - 1C1032 HO23 32 0.150 0.576 0.527 - 1C1032 HO12 33 0.136 0.880 0.522 - 1C1032 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1032.itp b/package/ClayCode/data/data/UCS/CD11/C1032.itp deleted file mode 100644 index 1f71acc9..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1032.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1032 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1032 ST1 1 2.100000 28.090000 - 2 fet 1 C1032 FET2 2 1.575000 55.850000 - 3 st 1 C1032 ST3 3 2.100000 28.090000 - 4 st 1 C1032 ST4 4 2.100000 28.090000 - 5 obos 1 C1032 OBO11 5 -1.188066 16.000000 - 6 ob 1 C1032 OB44 6 -1.057266 16.000000 - 7 ob 1 C1032 OB14 7 -1.057266 16.000000 - 8 obts 1 C1032 OBT12 8 -1.176066 16.000000 - 9 ob 1 C1032 OB43 9 -1.057266 16.000000 - 10 ob 1 C1032 OB6 10 -1.057266 16.000000 - 11 obts 1 C1032 OBT22 11 -1.176066 16.000000 - 12 obts 1 C1032 OBT23 12 -1.176066 16.000000 - 13 ob 1 C1032 OB9 13 -1.057266 16.000000 - 14 obts 1 C1032 OBT21 14 -1.176066 16.000000 - 15 ao 1 C1032 AO3 15 1.575000 26.980000 - 16 ao 1 C1032 AO4 16 1.575000 26.980000 - 17 ao 1 C1032 AO1 17 1.575000 26.980000 - 18 mgo 1 C1032 MGO2 18 1.360000 24.310000 - 19 oh 1 C1032 OH4 19 -0.957267 16.000000 - 20 ohs 1 C1032 OHS23 20 -1.088068 16.000000 - 21 ohs 1 C1032 OHS12 21 -1.088068 16.000000 - 22 oh 1 C1032 OH3 22 -0.957267 16.000000 - 23 ohs 1 C1032 OHS2 23 -1.088068 16.000000 - 24 oh 1 C1032 OH41 24 -0.957267 16.000000 - 25 oh 1 C1032 OH34 25 -0.957267 16.000000 - 26 ohs 1 C1032 OHS1 26 -1.088068 16.000000 - 27 ho 1 C1032 HO2 27 0.425000 1.008000 - 28 ho 1 C1032 HO41 28 0.425000 1.008000 - 29 ho 1 C1032 HO34 29 0.425000 1.008000 - 30 ho 1 C1032 HO3 30 0.425000 1.008000 - 31 ho 1 C1032 HO4 31 0.425000 1.008000 - 32 ho 1 C1032 HO23 32 0.425000 1.008000 - 33 ho 1 C1032 HO12 33 0.425000 1.008000 - 34 ho 1 C1032 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1033.gro b/package/ClayCode/data/data/UCS/CD11/C1033.gro deleted file mode 100644 index 08a704d6..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1033.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1033 - 34 - 1C1033 ST1 1 0.237 0.749 0.065 - 1C1033 ST2 2 -0.015 0.594 0.067 - 1C1033 ST3 3 -0.022 0.301 0.065 - 1C1033 FET4 4 0.244 0.147 0.067 - 1C1033 OB11 5 0.225 0.751 0.226 - 1C1033OBT44 6 0.255 0.135 0.227 - 1C1033OBT14 7 0.258 0.000 0.000 - 1C1033 OB12 8 -0.156 0.651 0.021 - 1C1033OBT43 9 0.360 0.236 0.001 - 1C1033 OB6 10 0.480 0.304 0.226 - 1C1033 OB22 11 -0.005 0.582 0.227 - 1C1033 OB23 12 0.002 0.447 0.000 - 1C1033 OBT9 13 0.100 0.204 0.021 - 1C1033 OB21 14 0.104 0.683 0.001 - 1C1033 AO3 15 0.061 0.433 0.332 - 1C1033 FEO4 16 0.321 0.283 0.332 - 1C1033 AO1 17 0.320 0.880 0.332 - 1C1033 AO2 18 0.064 0.730 0.332 - 1C1033 OH4 19 0.223 0.413 0.232 - 1C1033 OH23 20 0.123 0.581 0.433 - 1C1033 OH12 21 0.164 0.855 0.431 - 1C1033 OH3 22 0.162 0.306 0.434 - 1C1033 OH2 23 -0.035 0.860 0.232 - 1C1033 OH41 24 0.379 0.134 0.433 - 1C1033 OH34 25 0.420 0.408 0.431 - 1C1033 OH1 26 -0.095 0.753 0.434 - 1C1033 HO2 27 0.015 0.940 0.233 - 1C1033 HO41 28 0.410 0.129 0.527 - 1C1033 HO34 29 0.400 0.434 0.522 - 1C1033 HO3 30 0.137 0.264 0.519 - 1C1033 HO4 31 0.272 0.497 0.233 - 1C1033 HO23 32 0.150 0.576 0.527 - 1C1033 HO12 33 0.136 0.880 0.522 - 1C1033 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1033.itp b/package/ClayCode/data/data/UCS/CD11/C1033.itp deleted file mode 100644 index 37320605..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1033.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1033 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1033 ST1 1 2.100000 28.090000 - 2 st 1 C1033 ST2 2 2.100000 28.090000 - 3 st 1 C1033 ST3 3 2.100000 28.090000 - 4 fet 1 C1033 FET4 4 1.575002 55.850000 - 5 ob 1 C1033 OB11 5 -1.049989 16.000000 - 6 obts 1 C1033 OBT44 6 -1.168789 16.000000 - 7 obts 1 C1033 OBT14 7 -1.168789 16.000000 - 8 ob 1 C1033 OB12 8 -1.049989 16.000000 - 9 obts 1 C1033 OBT43 9 -1.168789 16.000000 - 10 ob 1 C1033 OB6 10 -1.049989 16.000000 - 11 ob 1 C1033 OB22 11 -1.049989 16.000000 - 12 ob 1 C1033 OB23 12 -1.049989 16.000000 - 13 obts 1 C1033 OBT9 13 -1.168789 16.000000 - 14 ob 1 C1033 OB21 14 -1.049989 16.000000 - 15 ao 1 C1033 AO3 15 1.575000 26.980000 - 16 feo 1 C1033 FEO4 16 1.575000 55.850000 - 17 ao 1 C1033 AO1 17 1.575000 26.980000 - 18 ao 1 C1033 AO2 18 1.575000 26.980000 - 19 oh 1 C1033 OH4 19 -0.949989 16.000000 - 20 oh 1 C1033 OH23 20 -0.949989 16.000000 - 21 oh 1 C1033 OH12 21 -0.949989 16.000000 - 22 oh 1 C1033 OH3 22 -0.949989 16.000000 - 23 oh 1 C1033 OH2 23 -0.949989 16.000000 - 24 oh 1 C1033 OH41 24 -0.949989 16.000000 - 25 oh 1 C1033 OH34 25 -0.949989 16.000000 - 26 oh 1 C1033 OH1 26 -0.949989 16.000000 - 27 ho 1 C1033 HO2 27 0.425000 1.008000 - 28 ho 1 C1033 HO41 28 0.425000 1.008000 - 29 ho 1 C1033 HO34 29 0.425000 1.008000 - 30 ho 1 C1033 HO3 30 0.425000 1.008000 - 31 ho 1 C1033 HO4 31 0.425000 1.008000 - 32 ho 1 C1033 HO23 32 0.425000 1.008000 - 33 ho 1 C1033 HO12 33 0.425000 1.008000 - 34 ho 1 C1033 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1034.gro b/package/ClayCode/data/data/UCS/CD11/C1034.gro deleted file mode 100644 index a93102d5..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1034.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1034 - 34 - 1C1034 ST1 1 0.237 0.749 0.065 - 1C1034 ST2 2 -0.015 0.594 0.067 - 1C1034 ST3 3 -0.022 0.301 0.065 - 1C1034 FET4 4 0.244 0.147 0.067 - 1C1034 OB11 5 0.225 0.751 0.226 - 1C1034OBT44 6 0.255 0.135 0.227 - 1C1034OBT14 7 0.258 0.000 0.000 - 1C1034 OB12 8 -0.156 0.651 0.021 - 1C1034OBT43 9 0.360 0.236 0.001 - 1C1034 OB6 10 0.480 0.304 0.226 - 1C1034 OB22 11 -0.005 0.582 0.227 - 1C1034 OB23 12 0.002 0.447 0.000 - 1C1034 OBT9 13 0.100 0.204 0.021 - 1C1034 OB21 14 0.104 0.683 0.001 - 1C1034 AO3 15 0.061 0.433 0.332 - 1C1034 AO4 16 0.321 0.283 0.332 - 1C1034 AO1 17 0.320 0.880 0.332 - 1C1034 FEO2 18 0.064 0.730 0.332 - 1C1034 OH4 19 0.223 0.413 0.232 - 1C1034 OH23 20 0.123 0.581 0.433 - 1C1034 OH12 21 0.164 0.855 0.431 - 1C1034 OH3 22 0.162 0.306 0.434 - 1C1034 OH2 23 -0.035 0.860 0.232 - 1C1034 OH41 24 0.379 0.134 0.433 - 1C1034 OH34 25 0.420 0.408 0.431 - 1C1034 OH1 26 -0.095 0.753 0.434 - 1C1034 HO2 27 0.015 0.940 0.233 - 1C1034 HO41 28 0.410 0.129 0.527 - 1C1034 HO34 29 0.400 0.434 0.522 - 1C1034 HO3 30 0.137 0.264 0.519 - 1C1034 HO4 31 0.272 0.497 0.233 - 1C1034 HO23 32 0.150 0.576 0.527 - 1C1034 HO12 33 0.136 0.880 0.522 - 1C1034 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1034.itp b/package/ClayCode/data/data/UCS/CD11/C1034.itp deleted file mode 100644 index c941e527..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1034.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1034 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1034 ST1 1 2.100000 28.090000 - 2 st 1 C1034 ST2 2 2.100000 28.090000 - 3 st 1 C1034 ST3 3 2.100000 28.090000 - 4 fet 1 C1034 FET4 4 1.575002 55.850000 - 5 ob 1 C1034 OB11 5 -1.049989 16.000000 - 6 obts 1 C1034 OBT44 6 -1.168789 16.000000 - 7 obts 1 C1034 OBT14 7 -1.168789 16.000000 - 8 ob 1 C1034 OB12 8 -1.049989 16.000000 - 9 obts 1 C1034 OBT43 9 -1.168789 16.000000 - 10 ob 1 C1034 OB6 10 -1.049989 16.000000 - 11 ob 1 C1034 OB22 11 -1.049989 16.000000 - 12 ob 1 C1034 OB23 12 -1.049989 16.000000 - 13 obts 1 C1034 OBT9 13 -1.168789 16.000000 - 14 ob 1 C1034 OB21 14 -1.049989 16.000000 - 15 ao 1 C1034 AO3 15 1.575000 26.980000 - 16 ao 1 C1034 AO4 16 1.575000 26.980000 - 17 ao 1 C1034 AO1 17 1.575000 26.980000 - 18 feo 1 C1034 FEO2 18 1.575000 55.850000 - 19 oh 1 C1034 OH4 19 -0.949989 16.000000 - 20 oh 1 C1034 OH23 20 -0.949989 16.000000 - 21 oh 1 C1034 OH12 21 -0.949989 16.000000 - 22 oh 1 C1034 OH3 22 -0.949989 16.000000 - 23 oh 1 C1034 OH2 23 -0.949989 16.000000 - 24 oh 1 C1034 OH41 24 -0.949989 16.000000 - 25 oh 1 C1034 OH34 25 -0.949989 16.000000 - 26 oh 1 C1034 OH1 26 -0.949989 16.000000 - 27 ho 1 C1034 HO2 27 0.425000 1.008000 - 28 ho 1 C1034 HO41 28 0.425000 1.008000 - 29 ho 1 C1034 HO34 29 0.425000 1.008000 - 30 ho 1 C1034 HO3 30 0.425000 1.008000 - 31 ho 1 C1034 HO4 31 0.425000 1.008000 - 32 ho 1 C1034 HO23 32 0.425000 1.008000 - 33 ho 1 C1034 HO12 33 0.425000 1.008000 - 34 ho 1 C1034 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1035.gro b/package/ClayCode/data/data/UCS/CD11/C1035.gro deleted file mode 100644 index 890cf2d4..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1035.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1035 - 34 - 1C1035 ST1 1 0.237 0.749 0.065 - 1C1035 ST2 2 -0.015 0.594 0.067 - 1C1035 ST3 3 -0.022 0.301 0.065 - 1C1035 FET4 4 0.244 0.147 0.067 - 1C1035 OB11 5 0.225 0.751 0.226 - 1C1035OBT44 6 0.255 0.135 0.227 - 1C1035OBT14 7 0.258 0.000 0.000 - 1C1035 OB12 8 -0.156 0.651 0.021 - 1C1035OBT43 9 0.360 0.236 0.001 - 1C1035 OBO6 10 0.480 0.304 0.226 - 1C1035 OB22 11 -0.005 0.582 0.227 - 1C1035 OB23 12 0.002 0.447 0.000 - 1C1035 OBT9 13 0.100 0.204 0.021 - 1C1035 OB21 14 0.104 0.683 0.001 - 1C1035 AO3 15 0.061 0.433 0.332 - 1C1035 FE24 16 0.321 0.283 0.332 - 1C1035 AO1 17 0.320 0.880 0.332 - 1C1035 AO2 18 0.064 0.730 0.332 - 1C1035 OHS4 19 0.223 0.413 0.232 - 1C1035 OH23 20 0.123 0.581 0.433 - 1C1035 OH12 21 0.164 0.855 0.431 - 1C1035 OHS3 22 0.162 0.306 0.434 - 1C1035 OH2 23 -0.035 0.860 0.232 - 1C1035OHS41 24 0.379 0.134 0.433 - 1C1035OHS34 25 0.420 0.408 0.431 - 1C1035 OH1 26 -0.095 0.753 0.434 - 1C1035 HO2 27 0.015 0.940 0.233 - 1C1035 HO41 28 0.410 0.129 0.527 - 1C1035 HO34 29 0.400 0.434 0.522 - 1C1035 HO3 30 0.137 0.264 0.519 - 1C1035 HO4 31 0.272 0.497 0.233 - 1C1035 HO23 32 0.150 0.576 0.527 - 1C1035 HO12 33 0.136 0.880 0.522 - 1C1035 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1035.itp b/package/ClayCode/data/data/UCS/CD11/C1035.itp deleted file mode 100644 index be432ee1..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1035.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1035 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1035 ST1 1 2.100000 28.090000 - 2 st 1 C1035 ST2 2 2.100000 28.090000 - 3 st 1 C1035 ST3 3 2.100000 28.090000 - 4 fet 1 C1035 FET4 4 1.575000 55.850000 - 5 ob 1 C1035 OB11 5 -1.057266 16.000000 - 6 obts 1 C1035 OBT44 6 -1.176066 16.000000 - 7 obts 1 C1035 OBT14 7 -1.176066 16.000000 - 8 ob 1 C1035 OB12 8 -1.057266 16.000000 - 9 obts 1 C1035 OBT43 9 -1.176066 16.000000 - 10 obos 1 C1035 OBO6 10 -1.188066 16.000000 - 11 ob 1 C1035 OB22 11 -1.057266 16.000000 - 12 ob 1 C1035 OB23 12 -1.057266 16.000000 - 13 obts 1 C1035 OBT9 13 -1.176066 16.000000 - 14 ob 1 C1035 OB21 14 -1.057266 16.000000 - 15 ao 1 C1035 AO3 15 1.575000 26.980000 - 16 fe2 1 C1035 FE24 16 1.360000 55.850000 - 17 ao 1 C1035 AO1 17 1.575000 26.980000 - 18 ao 1 C1035 AO2 18 1.575000 26.980000 - 19 ohs 1 C1035 OHS4 19 -1.088068 16.000000 - 20 oh 1 C1035 OH23 20 -0.957267 16.000000 - 21 oh 1 C1035 OH12 21 -0.957267 16.000000 - 22 ohs 1 C1035 OHS3 22 -1.088068 16.000000 - 23 oh 1 C1035 OH2 23 -0.957267 16.000000 - 24 ohs 1 C1035 OHS41 24 -1.088068 16.000000 - 25 ohs 1 C1035 OHS34 25 -1.088068 16.000000 - 26 oh 1 C1035 OH1 26 -0.957267 16.000000 - 27 ho 1 C1035 HO2 27 0.425000 1.008000 - 28 ho 1 C1035 HO41 28 0.425000 1.008000 - 29 ho 1 C1035 HO34 29 0.425000 1.008000 - 30 ho 1 C1035 HO3 30 0.425000 1.008000 - 31 ho 1 C1035 HO4 31 0.425000 1.008000 - 32 ho 1 C1035 HO23 32 0.425000 1.008000 - 33 ho 1 C1035 HO12 33 0.425000 1.008000 - 34 ho 1 C1035 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1036.gro b/package/ClayCode/data/data/UCS/CD11/C1036.gro deleted file mode 100644 index 944b5a8a..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1036.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1036 - 34 - 1C1036 ST1 1 0.237 0.749 0.065 - 1C1036 ST2 2 -0.015 0.594 0.067 - 1C1036 ST3 3 -0.022 0.301 0.065 - 1C1036 FET4 4 0.244 0.147 0.067 - 1C1036OBO11 5 0.225 0.751 0.226 - 1C1036OBT44 6 0.255 0.135 0.227 - 1C1036OBT14 7 0.258 0.000 0.000 - 1C1036 OB12 8 -0.156 0.651 0.021 - 1C1036OBT43 9 0.360 0.236 0.001 - 1C1036 OB6 10 0.480 0.304 0.226 - 1C1036OBO22 11 -0.005 0.582 0.227 - 1C1036 OB23 12 0.002 0.447 0.000 - 1C1036 OBT9 13 0.100 0.204 0.021 - 1C1036 OB21 14 0.104 0.683 0.001 - 1C1036 AO3 15 0.061 0.433 0.332 - 1C1036 AO4 16 0.321 0.283 0.332 - 1C1036 AO1 17 0.320 0.880 0.332 - 1C1036 FE22 18 0.064 0.730 0.332 - 1C1036 OH4 19 0.223 0.413 0.232 - 1C1036OHS23 20 0.123 0.581 0.433 - 1C1036OHS12 21 0.164 0.855 0.431 - 1C1036 OH3 22 0.162 0.306 0.434 - 1C1036 OHS2 23 -0.035 0.860 0.232 - 1C1036 OH41 24 0.379 0.134 0.433 - 1C1036 OH34 25 0.420 0.408 0.431 - 1C1036 OHS1 26 -0.095 0.753 0.434 - 1C1036 HO2 27 0.015 0.940 0.233 - 1C1036 HO41 28 0.410 0.129 0.527 - 1C1036 HO34 29 0.400 0.434 0.522 - 1C1036 HO3 30 0.137 0.264 0.519 - 1C1036 HO4 31 0.272 0.497 0.233 - 1C1036 HO23 32 0.150 0.576 0.527 - 1C1036 HO12 33 0.136 0.880 0.522 - 1C1036 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1036.itp b/package/ClayCode/data/data/UCS/CD11/C1036.itp deleted file mode 100644 index 72087722..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1036.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1036 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1036 ST1 1 2.100000 28.090000 - 2 st 1 C1036 ST2 2 2.100000 28.090000 - 3 st 1 C1036 ST3 3 2.100000 28.090000 - 4 fet 1 C1036 FET4 4 1.575000 55.850000 - 5 obos 1 C1036 OBO11 5 -1.180800 16.000000 - 6 obts 1 C1036 OBT44 6 -1.168800 16.000000 - 7 obts 1 C1036 OBT14 7 -1.168800 16.000000 - 8 ob 1 C1036 OB12 8 -1.050000 16.000000 - 9 obts 1 C1036 OBT43 9 -1.168800 16.000000 - 10 ob 1 C1036 OB6 10 -1.050000 16.000000 - 11 obos 1 C1036 OBO22 11 -1.180800 16.000000 - 12 ob 1 C1036 OB23 12 -1.050000 16.000000 - 13 obts 1 C1036 OBT9 13 -1.168800 16.000000 - 14 ob 1 C1036 OB21 14 -1.050000 16.000000 - 15 ao 1 C1036 AO3 15 1.575000 26.980000 - 16 ao 1 C1036 AO4 16 1.575000 26.980000 - 17 ao 1 C1036 AO1 17 1.575000 26.980000 - 18 fe2 1 C1036 FE22 18 1.360000 55.850000 - 19 oh 1 C1036 OH4 19 -0.950000 16.000000 - 20 ohs 1 C1036 OHS23 20 -1.080800 16.000000 - 21 ohs 1 C1036 OHS12 21 -1.080800 16.000000 - 22 oh 1 C1036 OH3 22 -0.950000 16.000000 - 23 ohs 1 C1036 OHS2 23 -1.080800 16.000000 - 24 oh 1 C1036 OH41 24 -0.950000 16.000000 - 25 oh 1 C1036 OH34 25 -0.950000 16.000000 - 26 ohs 1 C1036 OHS1 26 -1.080800 16.000000 - 27 ho 1 C1036 HO2 27 0.425000 1.008000 - 28 ho 1 C1036 HO41 28 0.425000 1.008000 - 29 ho 1 C1036 HO34 29 0.425000 1.008000 - 30 ho 1 C1036 HO3 30 0.425000 1.008000 - 31 ho 1 C1036 HO4 31 0.425000 1.008000 - 32 ho 1 C1036 HO23 32 0.425000 1.008000 - 33 ho 1 C1036 HO12 33 0.425000 1.008000 - 34 ho 1 C1036 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1037.gro b/package/ClayCode/data/data/UCS/CD11/C1037.gro deleted file mode 100644 index e637bd60..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1037.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1037 - 34 - 1C1037 ST1 1 0.237 0.749 0.065 - 1C1037 ST2 2 -0.015 0.594 0.067 - 1C1037 ST3 3 -0.022 0.301 0.065 - 1C1037 FET4 4 0.244 0.147 0.067 - 1C1037 OB11 5 0.225 0.751 0.226 - 1C1037OBT44 6 0.255 0.135 0.227 - 1C1037OBT14 7 0.258 0.000 0.000 - 1C1037 OB12 8 -0.156 0.651 0.021 - 1C1037OBT43 9 0.360 0.236 0.001 - 1C1037 OBO6 10 0.480 0.304 0.226 - 1C1037 OB22 11 -0.005 0.582 0.227 - 1C1037 OB23 12 0.002 0.447 0.000 - 1C1037 OBT9 13 0.100 0.204 0.021 - 1C1037 OB21 14 0.104 0.683 0.001 - 1C1037 AO3 15 0.061 0.433 0.332 - 1C1037 MGO4 16 0.321 0.283 0.332 - 1C1037 AO1 17 0.320 0.880 0.332 - 1C1037 AO2 18 0.064 0.730 0.332 - 1C1037 OHS4 19 0.223 0.413 0.232 - 1C1037 OH23 20 0.123 0.581 0.433 - 1C1037 OH12 21 0.164 0.855 0.431 - 1C1037 OHS3 22 0.162 0.306 0.434 - 1C1037 OH2 23 -0.035 0.860 0.232 - 1C1037OHS41 24 0.379 0.134 0.433 - 1C1037OHS34 25 0.420 0.408 0.431 - 1C1037 OH1 26 -0.095 0.753 0.434 - 1C1037 HO2 27 0.015 0.940 0.233 - 1C1037 HO41 28 0.410 0.129 0.527 - 1C1037 HO34 29 0.400 0.434 0.522 - 1C1037 HO3 30 0.137 0.264 0.519 - 1C1037 HO4 31 0.272 0.497 0.233 - 1C1037 HO23 32 0.150 0.576 0.527 - 1C1037 HO12 33 0.136 0.880 0.522 - 1C1037 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1037.itp b/package/ClayCode/data/data/UCS/CD11/C1037.itp deleted file mode 100644 index 48ddeb8e..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1037.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1037 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1037 ST1 1 2.100000 28.090000 - 2 st 1 C1037 ST2 2 2.100000 28.090000 - 3 st 1 C1037 ST3 3 2.100000 28.090000 - 4 fet 1 C1037 FET4 4 1.575000 55.850000 - 5 ob 1 C1037 OB11 5 -1.057266 16.000000 - 6 obts 1 C1037 OBT44 6 -1.176066 16.000000 - 7 obts 1 C1037 OBT14 7 -1.176066 16.000000 - 8 ob 1 C1037 OB12 8 -1.057266 16.000000 - 9 obts 1 C1037 OBT43 9 -1.176066 16.000000 - 10 obos 1 C1037 OBO6 10 -1.188066 16.000000 - 11 ob 1 C1037 OB22 11 -1.057266 16.000000 - 12 ob 1 C1037 OB23 12 -1.057266 16.000000 - 13 obts 1 C1037 OBT9 13 -1.176066 16.000000 - 14 ob 1 C1037 OB21 14 -1.057266 16.000000 - 15 ao 1 C1037 AO3 15 1.575000 26.980000 - 16 mgo 1 C1037 MGO4 16 1.360000 24.310000 - 17 ao 1 C1037 AO1 17 1.575000 26.980000 - 18 ao 1 C1037 AO2 18 1.575000 26.980000 - 19 ohs 1 C1037 OHS4 19 -1.088068 16.000000 - 20 oh 1 C1037 OH23 20 -0.957267 16.000000 - 21 oh 1 C1037 OH12 21 -0.957267 16.000000 - 22 ohs 1 C1037 OHS3 22 -1.088068 16.000000 - 23 oh 1 C1037 OH2 23 -0.957267 16.000000 - 24 ohs 1 C1037 OHS41 24 -1.088068 16.000000 - 25 ohs 1 C1037 OHS34 25 -1.088068 16.000000 - 26 oh 1 C1037 OH1 26 -0.957267 16.000000 - 27 ho 1 C1037 HO2 27 0.425000 1.008000 - 28 ho 1 C1037 HO41 28 0.425000 1.008000 - 29 ho 1 C1037 HO34 29 0.425000 1.008000 - 30 ho 1 C1037 HO3 30 0.425000 1.008000 - 31 ho 1 C1037 HO4 31 0.425000 1.008000 - 32 ho 1 C1037 HO23 32 0.425000 1.008000 - 33 ho 1 C1037 HO12 33 0.425000 1.008000 - 34 ho 1 C1037 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1038.gro b/package/ClayCode/data/data/UCS/CD11/C1038.gro deleted file mode 100644 index 090e68de..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1038.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1038 - 34 - 1C1038 ST1 1 0.237 0.749 0.065 - 1C1038 ST2 2 -0.015 0.594 0.067 - 1C1038 ST3 3 -0.022 0.301 0.065 - 1C1038 FET4 4 0.244 0.147 0.067 - 1C1038OBO11 5 0.225 0.751 0.226 - 1C1038OBT44 6 0.255 0.135 0.227 - 1C1038OBT14 7 0.258 0.000 0.000 - 1C1038 OB12 8 -0.156 0.651 0.021 - 1C1038OBT43 9 0.360 0.236 0.001 - 1C1038 OB6 10 0.480 0.304 0.226 - 1C1038OBO22 11 -0.005 0.582 0.227 - 1C1038 OB23 12 0.002 0.447 0.000 - 1C1038 OBT9 13 0.100 0.204 0.021 - 1C1038 OB21 14 0.104 0.683 0.001 - 1C1038 AO3 15 0.061 0.433 0.332 - 1C1038 AO4 16 0.321 0.283 0.332 - 1C1038 AO1 17 0.320 0.880 0.332 - 1C1038 MGO2 18 0.064 0.730 0.332 - 1C1038 OH4 19 0.223 0.413 0.232 - 1C1038OHS23 20 0.123 0.581 0.433 - 1C1038OHS12 21 0.164 0.855 0.431 - 1C1038 OH3 22 0.162 0.306 0.434 - 1C1038 OHS2 23 -0.035 0.860 0.232 - 1C1038 OH41 24 0.379 0.134 0.433 - 1C1038 OH34 25 0.420 0.408 0.431 - 1C1038 OHS1 26 -0.095 0.753 0.434 - 1C1038 HO2 27 0.015 0.940 0.233 - 1C1038 HO41 28 0.410 0.129 0.527 - 1C1038 HO34 29 0.400 0.434 0.522 - 1C1038 HO3 30 0.137 0.264 0.519 - 1C1038 HO4 31 0.272 0.497 0.233 - 1C1038 HO23 32 0.150 0.576 0.527 - 1C1038 HO12 33 0.136 0.880 0.522 - 1C1038 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1038.itp b/package/ClayCode/data/data/UCS/CD11/C1038.itp deleted file mode 100644 index b20e3a36..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1038.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1038 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1038 ST1 1 2.100000 28.090000 - 2 st 1 C1038 ST2 2 2.100000 28.090000 - 3 st 1 C1038 ST3 3 2.100000 28.090000 - 4 fet 1 C1038 FET4 4 1.575000 55.850000 - 5 obos 1 C1038 OBO11 5 -1.180800 16.000000 - 6 obts 1 C1038 OBT44 6 -1.168800 16.000000 - 7 obts 1 C1038 OBT14 7 -1.168800 16.000000 - 8 ob 1 C1038 OB12 8 -1.050000 16.000000 - 9 obts 1 C1038 OBT43 9 -1.168800 16.000000 - 10 ob 1 C1038 OB6 10 -1.050000 16.000000 - 11 obos 1 C1038 OBO22 11 -1.180800 16.000000 - 12 ob 1 C1038 OB23 12 -1.050000 16.000000 - 13 obts 1 C1038 OBT9 13 -1.168800 16.000000 - 14 ob 1 C1038 OB21 14 -1.050000 16.000000 - 15 ao 1 C1038 AO3 15 1.575000 26.980000 - 16 ao 1 C1038 AO4 16 1.575000 26.980000 - 17 ao 1 C1038 AO1 17 1.575000 26.980000 - 18 mgo 1 C1038 MGO2 18 1.360000 24.310000 - 19 oh 1 C1038 OH4 19 -0.950000 16.000000 - 20 ohs 1 C1038 OHS23 20 -1.080800 16.000000 - 21 ohs 1 C1038 OHS12 21 -1.080800 16.000000 - 22 oh 1 C1038 OH3 22 -0.950000 16.000000 - 23 ohs 1 C1038 OHS2 23 -1.080800 16.000000 - 24 oh 1 C1038 OH41 24 -0.950000 16.000000 - 25 oh 1 C1038 OH34 25 -0.950000 16.000000 - 26 ohs 1 C1038 OHS1 26 -1.080800 16.000000 - 27 ho 1 C1038 HO2 27 0.425000 1.008000 - 28 ho 1 C1038 HO41 28 0.425000 1.008000 - 29 ho 1 C1038 HO34 29 0.425000 1.008000 - 30 ho 1 C1038 HO3 30 0.425000 1.008000 - 31 ho 1 C1038 HO4 31 0.425000 1.008000 - 32 ho 1 C1038 HO23 32 0.425000 1.008000 - 33 ho 1 C1038 HO12 33 0.425000 1.008000 - 34 ho 1 C1038 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1039.gro b/package/ClayCode/data/data/UCS/CD11/C1039.gro deleted file mode 100644 index 1f678d5f..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1039.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1039 - 34 - 1C1039 ST1 1 0.237 0.749 0.065 - 1C1039 ST2 2 -0.015 0.594 0.067 - 1C1039 ST3 3 -0.022 0.301 0.065 - 1C1039 ST4 4 0.244 0.147 0.067 - 1C1039 OB11 5 0.225 0.751 0.226 - 1C1039 OB44 6 0.255 0.135 0.227 - 1C1039 OB14 7 0.258 0.000 0.000 - 1C1039 OB12 8 -0.156 0.651 0.021 - 1C1039 OB43 9 0.360 0.236 0.001 - 1C1039 OB6 10 0.480 0.304 0.226 - 1C1039 OB22 11 -0.005 0.582 0.227 - 1C1039 OB23 12 0.002 0.447 0.000 - 1C1039 OB9 13 0.100 0.204 0.021 - 1C1039 OB21 14 0.104 0.683 0.001 - 1C1039 AO3 15 0.061 0.433 0.332 - 1C1039 FEO4 16 0.321 0.283 0.332 - 1C1039 AO1 17 0.320 0.880 0.332 - 1C1039 FEO2 18 0.064 0.730 0.332 - 1C1039 OH4 19 0.223 0.413 0.232 - 1C1039 OH23 20 0.123 0.581 0.433 - 1C1039 OH12 21 0.164 0.855 0.431 - 1C1039 OH3 22 0.162 0.306 0.434 - 1C1039 OH2 23 -0.035 0.860 0.232 - 1C1039 OH41 24 0.379 0.134 0.433 - 1C1039 OH34 25 0.420 0.408 0.431 - 1C1039 OH1 26 -0.095 0.753 0.434 - 1C1039 HO2 27 0.015 0.940 0.233 - 1C1039 HO41 28 0.410 0.129 0.527 - 1C1039 HO34 29 0.400 0.434 0.522 - 1C1039 HO3 30 0.137 0.264 0.519 - 1C1039 HO4 31 0.272 0.497 0.233 - 1C1039 HO23 32 0.150 0.576 0.527 - 1C1039 HO12 33 0.136 0.880 0.522 - 1C1039 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1039.itp b/package/ClayCode/data/data/UCS/CD11/C1039.itp deleted file mode 100644 index ddad6716..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1039.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1039 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1039 ST1 1 2.100000 28.090000 - 2 st 1 C1039 ST2 2 2.100000 28.090000 - 3 st 1 C1039 ST3 3 2.100000 28.090000 - 4 st 1 C1039 ST4 4 2.100000 28.090000 - 5 ob 1 C1039 OB11 5 -1.050000 16.000000 - 6 ob 1 C1039 OB44 6 -1.050000 16.000000 - 7 ob 1 C1039 OB14 7 -1.050000 16.000000 - 8 ob 1 C1039 OB12 8 -1.050000 16.000000 - 9 ob 1 C1039 OB43 9 -1.050000 16.000000 - 10 ob 1 C1039 OB6 10 -1.050000 16.000000 - 11 ob 1 C1039 OB22 11 -1.050000 16.000000 - 12 ob 1 C1039 OB23 12 -1.050000 16.000000 - 13 ob 1 C1039 OB9 13 -1.050000 16.000000 - 14 ob 1 C1039 OB21 14 -1.050000 16.000000 - 15 ao 1 C1039 AO3 15 1.575000 26.980000 - 16 feo 1 C1039 FEO4 16 1.575000 55.850000 - 17 ao 1 C1039 AO1 17 1.575000 26.980000 - 18 feo 1 C1039 FEO2 18 1.575000 55.850000 - 19 oh 1 C1039 OH4 19 -0.950000 16.000000 - 20 oh 1 C1039 OH23 20 -0.950000 16.000000 - 21 oh 1 C1039 OH12 21 -0.950000 16.000000 - 22 oh 1 C1039 OH3 22 -0.950000 16.000000 - 23 oh 1 C1039 OH2 23 -0.950000 16.000000 - 24 oh 1 C1039 OH41 24 -0.950000 16.000000 - 25 oh 1 C1039 OH34 25 -0.950000 16.000000 - 26 oh 1 C1039 OH1 26 -0.950000 16.000000 - 27 ho 1 C1039 HO2 27 0.425000 1.008000 - 28 ho 1 C1039 HO41 28 0.425000 1.008000 - 29 ho 1 C1039 HO34 29 0.425000 1.008000 - 30 ho 1 C1039 HO3 30 0.425000 1.008000 - 31 ho 1 C1039 HO4 31 0.425000 1.008000 - 32 ho 1 C1039 HO23 32 0.425000 1.008000 - 33 ho 1 C1039 HO12 33 0.425000 1.008000 - 34 ho 1 C1039 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1040.gro b/package/ClayCode/data/data/UCS/CD11/C1040.gro deleted file mode 100644 index 17864177..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1040.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1040 - 34 - 1C1040 ST1 1 0.237 0.749 0.065 - 1C1040 ST2 2 -0.015 0.594 0.067 - 1C1040 ST3 3 -0.022 0.301 0.065 - 1C1040 ST4 4 0.244 0.147 0.067 - 1C1040OBO11 5 0.225 0.751 0.226 - 1C1040 OB44 6 0.255 0.135 0.227 - 1C1040 OB14 7 0.258 0.000 0.000 - 1C1040 OB12 8 -0.156 0.651 0.021 - 1C1040 OB43 9 0.360 0.236 0.001 - 1C1040 OB6 10 0.480 0.304 0.226 - 1C1040OBO22 11 -0.005 0.582 0.227 - 1C1040 OB23 12 0.002 0.447 0.000 - 1C1040 OB9 13 0.100 0.204 0.021 - 1C1040 OB21 14 0.104 0.683 0.001 - 1C1040 AO3 15 0.061 0.433 0.332 - 1C1040 FEO4 16 0.321 0.283 0.332 - 1C1040 AO1 17 0.320 0.880 0.332 - 1C1040 FE22 18 0.064 0.730 0.332 - 1C1040 OH4 19 0.223 0.413 0.232 - 1C1040OHS23 20 0.123 0.581 0.433 - 1C1040OHS12 21 0.164 0.855 0.431 - 1C1040 OH3 22 0.162 0.306 0.434 - 1C1040 OHS2 23 -0.035 0.860 0.232 - 1C1040 OH41 24 0.379 0.134 0.433 - 1C1040 OH34 25 0.420 0.408 0.431 - 1C1040 OHS1 26 -0.095 0.753 0.434 - 1C1040 HO2 27 0.015 0.940 0.233 - 1C1040 HO41 28 0.410 0.129 0.527 - 1C1040 HO34 29 0.400 0.434 0.522 - 1C1040 HO3 30 0.137 0.264 0.519 - 1C1040 HO4 31 0.272 0.497 0.233 - 1C1040 HO23 32 0.150 0.576 0.527 - 1C1040 HO12 33 0.136 0.880 0.522 - 1C1040 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1040.itp b/package/ClayCode/data/data/UCS/CD11/C1040.itp deleted file mode 100644 index 5af0df05..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1040.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1040 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1040 ST1 1 2.100000 28.090000 - 2 st 1 C1040 ST2 2 2.100000 28.090000 - 3 st 1 C1040 ST3 3 2.100000 28.090000 - 4 st 1 C1040 ST4 4 2.100000 28.090000 - 5 obos 1 C1040 OBO11 5 -1.180812 16.000000 - 6 ob 1 C1040 OB44 6 -1.050011 16.000000 - 7 ob 1 C1040 OB14 7 -1.050011 16.000000 - 8 ob 1 C1040 OB12 8 -1.050011 16.000000 - 9 ob 1 C1040 OB43 9 -1.050011 16.000000 - 10 ob 1 C1040 OB6 10 -1.050011 16.000000 - 11 obos 1 C1040 OBO22 11 -1.180812 16.000000 - 12 ob 1 C1040 OB23 12 -1.050011 16.000000 - 13 ob 1 C1040 OB9 13 -1.050011 16.000000 - 14 ob 1 C1040 OB21 14 -1.050011 16.000000 - 15 ao 1 C1040 AO3 15 1.575000 26.980000 - 16 feo 1 C1040 FEO4 16 1.575000 55.850000 - 17 ao 1 C1040 AO1 17 1.575000 26.980000 - 18 fe2 1 C1040 FE22 18 1.360000 55.850000 - 19 oh 1 C1040 OH4 19 -0.950011 16.000000 - 20 ohs 1 C1040 OHS23 20 -1.080811 16.000000 - 21 ohs 1 C1040 OHS12 21 -1.080811 16.000000 - 22 oh 1 C1040 OH3 22 -0.950011 16.000000 - 23 ohs 1 C1040 OHS2 23 -1.080811 16.000000 - 24 oh 1 C1040 OH41 24 -0.950011 16.000000 - 25 oh 1 C1040 OH34 25 -0.950011 16.000000 - 26 ohs 1 C1040 OHS1 26 -1.080811 16.000000 - 27 ho 1 C1040 HO2 27 0.425000 1.008000 - 28 ho 1 C1040 HO41 28 0.425000 1.008000 - 29 ho 1 C1040 HO34 29 0.425000 1.008000 - 30 ho 1 C1040 HO3 30 0.425000 1.008000 - 31 ho 1 C1040 HO4 31 0.425000 1.008000 - 32 ho 1 C1040 HO23 32 0.425000 1.008000 - 33 ho 1 C1040 HO12 33 0.425000 1.008000 - 34 ho 1 C1040 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1041.gro b/package/ClayCode/data/data/UCS/CD11/C1041.gro deleted file mode 100644 index b1ce7af6..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1041.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1041 - 34 - 1C1041 ST1 1 0.237 0.749 0.065 - 1C1041 ST2 2 -0.015 0.594 0.067 - 1C1041 ST3 3 -0.022 0.301 0.065 - 1C1041 ST4 4 0.244 0.147 0.067 - 1C1041OBO11 5 0.225 0.751 0.226 - 1C1041 OB44 6 0.255 0.135 0.227 - 1C1041 OB14 7 0.258 0.000 0.000 - 1C1041 OB12 8 -0.156 0.651 0.021 - 1C1041 OB43 9 0.360 0.236 0.001 - 1C1041 OB6 10 0.480 0.304 0.226 - 1C1041OBO22 11 -0.005 0.582 0.227 - 1C1041 OB23 12 0.002 0.447 0.000 - 1C1041 OB9 13 0.100 0.204 0.021 - 1C1041 OB21 14 0.104 0.683 0.001 - 1C1041 AO3 15 0.061 0.433 0.332 - 1C1041 FEO4 16 0.321 0.283 0.332 - 1C1041 AO1 17 0.320 0.880 0.332 - 1C1041 MGO2 18 0.064 0.730 0.332 - 1C1041 OH4 19 0.223 0.413 0.232 - 1C1041OHS23 20 0.123 0.581 0.433 - 1C1041OHS12 21 0.164 0.855 0.431 - 1C1041 OH3 22 0.162 0.306 0.434 - 1C1041 OHS2 23 -0.035 0.860 0.232 - 1C1041 OH41 24 0.379 0.134 0.433 - 1C1041 OH34 25 0.420 0.408 0.431 - 1C1041 OHS1 26 -0.095 0.753 0.434 - 1C1041 HO2 27 0.015 0.940 0.233 - 1C1041 HO41 28 0.410 0.129 0.527 - 1C1041 HO34 29 0.400 0.434 0.522 - 1C1041 HO3 30 0.137 0.264 0.519 - 1C1041 HO4 31 0.272 0.497 0.233 - 1C1041 HO23 32 0.150 0.576 0.527 - 1C1041 HO12 33 0.136 0.880 0.522 - 1C1041 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1041.itp b/package/ClayCode/data/data/UCS/CD11/C1041.itp deleted file mode 100644 index 5d8870fa..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1041.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1041 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1041 ST1 1 2.100000 28.090000 - 2 st 1 C1041 ST2 2 2.100000 28.090000 - 3 st 1 C1041 ST3 3 2.100000 28.090000 - 4 st 1 C1041 ST4 4 2.100000 28.090000 - 5 obos 1 C1041 OBO11 5 -1.180812 16.000000 - 6 ob 1 C1041 OB44 6 -1.050011 16.000000 - 7 ob 1 C1041 OB14 7 -1.050011 16.000000 - 8 ob 1 C1041 OB12 8 -1.050011 16.000000 - 9 ob 1 C1041 OB43 9 -1.050011 16.000000 - 10 ob 1 C1041 OB6 10 -1.050011 16.000000 - 11 obos 1 C1041 OBO22 11 -1.180812 16.000000 - 12 ob 1 C1041 OB23 12 -1.050011 16.000000 - 13 ob 1 C1041 OB9 13 -1.050011 16.000000 - 14 ob 1 C1041 OB21 14 -1.050011 16.000000 - 15 ao 1 C1041 AO3 15 1.575000 26.980000 - 16 feo 1 C1041 FEO4 16 1.575000 55.850000 - 17 ao 1 C1041 AO1 17 1.575000 26.980000 - 18 mgo 1 C1041 MGO2 18 1.360000 24.310000 - 19 oh 1 C1041 OH4 19 -0.950011 16.000000 - 20 ohs 1 C1041 OHS23 20 -1.080811 16.000000 - 21 ohs 1 C1041 OHS12 21 -1.080811 16.000000 - 22 oh 1 C1041 OH3 22 -0.950011 16.000000 - 23 ohs 1 C1041 OHS2 23 -1.080811 16.000000 - 24 oh 1 C1041 OH41 24 -0.950011 16.000000 - 25 oh 1 C1041 OH34 25 -0.950011 16.000000 - 26 ohs 1 C1041 OHS1 26 -1.080811 16.000000 - 27 ho 1 C1041 HO2 27 0.425000 1.008000 - 28 ho 1 C1041 HO41 28 0.425000 1.008000 - 29 ho 1 C1041 HO34 29 0.425000 1.008000 - 30 ho 1 C1041 HO3 30 0.425000 1.008000 - 31 ho 1 C1041 HO4 31 0.425000 1.008000 - 32 ho 1 C1041 HO23 32 0.425000 1.008000 - 33 ho 1 C1041 HO12 33 0.425000 1.008000 - 34 ho 1 C1041 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1042.gro b/package/ClayCode/data/data/UCS/CD11/C1042.gro deleted file mode 100644 index 45cdefa4..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1042.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1042 - 34 - 1C1042 ST1 1 0.237 0.749 0.065 - 1C1042 ST2 2 -0.015 0.594 0.067 - 1C1042 ST3 3 -0.022 0.301 0.065 - 1C1042 ST4 4 0.244 0.147 0.067 - 1C1042 OB11 5 0.225 0.751 0.226 - 1C1042OBO44 6 0.255 0.135 0.227 - 1C1042 OB14 7 0.258 0.000 0.000 - 1C1042 OB12 8 -0.156 0.651 0.021 - 1C1042 OB43 9 0.360 0.236 0.001 - 1C1042 OBO6 10 0.480 0.304 0.226 - 1C1042 OB22 11 -0.005 0.582 0.227 - 1C1042 OB23 12 0.002 0.447 0.000 - 1C1042 OB9 13 0.100 0.204 0.021 - 1C1042 OB21 14 0.104 0.683 0.001 - 1C1042 AO3 15 0.061 0.433 0.332 - 1C1042 FE24 16 0.321 0.283 0.332 - 1C1042 AO1 17 0.320 0.880 0.332 - 1C1042 FEO2 18 0.064 0.730 0.332 - 1C1042 OHS4 19 0.223 0.413 0.232 - 1C1042 OH23 20 0.123 0.581 0.433 - 1C1042 OH12 21 0.164 0.855 0.431 - 1C1042 OHS3 22 0.162 0.306 0.434 - 1C1042 OH2 23 -0.035 0.860 0.232 - 1C1042OHS41 24 0.379 0.134 0.433 - 1C1042OHS34 25 0.420 0.408 0.431 - 1C1042 OH1 26 -0.095 0.753 0.434 - 1C1042 HO2 27 0.015 0.940 0.233 - 1C1042 HO41 28 0.410 0.129 0.527 - 1C1042 HO34 29 0.400 0.434 0.522 - 1C1042 HO3 30 0.137 0.264 0.519 - 1C1042 HO4 31 0.272 0.497 0.233 - 1C1042 HO23 32 0.150 0.576 0.527 - 1C1042 HO12 33 0.136 0.880 0.522 - 1C1042 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1042.itp b/package/ClayCode/data/data/UCS/CD11/C1042.itp deleted file mode 100644 index 96f6aba2..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1042.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1042 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1042 ST1 1 2.100000 28.090000 - 2 st 1 C1042 ST2 2 2.100000 28.090000 - 3 st 1 C1042 ST3 3 2.100000 28.090000 - 4 st 1 C1042 ST4 4 2.100000 28.090000 - 5 ob 1 C1042 OB11 5 -1.050011 16.000000 - 6 obos 1 C1042 OBO44 6 -1.180812 16.000000 - 7 ob 1 C1042 OB14 7 -1.050011 16.000000 - 8 ob 1 C1042 OB12 8 -1.050011 16.000000 - 9 ob 1 C1042 OB43 9 -1.050011 16.000000 - 10 obos 1 C1042 OBO6 10 -1.180812 16.000000 - 11 ob 1 C1042 OB22 11 -1.050011 16.000000 - 12 ob 1 C1042 OB23 12 -1.050011 16.000000 - 13 ob 1 C1042 OB9 13 -1.050011 16.000000 - 14 ob 1 C1042 OB21 14 -1.050011 16.000000 - 15 ao 1 C1042 AO3 15 1.575000 26.980000 - 16 fe2 1 C1042 FE24 16 1.360000 55.850000 - 17 ao 1 C1042 AO1 17 1.575000 26.980000 - 18 feo 1 C1042 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1042 OHS4 19 -1.080811 16.000000 - 20 oh 1 C1042 OH23 20 -0.950011 16.000000 - 21 oh 1 C1042 OH12 21 -0.950011 16.000000 - 22 ohs 1 C1042 OHS3 22 -1.080811 16.000000 - 23 oh 1 C1042 OH2 23 -0.950011 16.000000 - 24 ohs 1 C1042 OHS41 24 -1.080811 16.000000 - 25 ohs 1 C1042 OHS34 25 -1.080811 16.000000 - 26 oh 1 C1042 OH1 26 -0.950011 16.000000 - 27 ho 1 C1042 HO2 27 0.425000 1.008000 - 28 ho 1 C1042 HO41 28 0.425000 1.008000 - 29 ho 1 C1042 HO34 29 0.425000 1.008000 - 30 ho 1 C1042 HO3 30 0.425000 1.008000 - 31 ho 1 C1042 HO4 31 0.425000 1.008000 - 32 ho 1 C1042 HO23 32 0.425000 1.008000 - 33 ho 1 C1042 HO12 33 0.425000 1.008000 - 34 ho 1 C1042 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1043.gro b/package/ClayCode/data/data/UCS/CD11/C1043.gro deleted file mode 100644 index 67b8e12b..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1043.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1043 - 34 - 1C1043 ST1 1 0.237 0.749 0.065 - 1C1043 ST2 2 -0.015 0.594 0.067 - 1C1043 ST3 3 -0.022 0.301 0.065 - 1C1043 ST4 4 0.244 0.147 0.067 - 1C1043 OB11 5 0.225 0.751 0.226 - 1C1043OBO44 6 0.255 0.135 0.227 - 1C1043 OB14 7 0.258 0.000 0.000 - 1C1043 OB12 8 -0.156 0.651 0.021 - 1C1043 OB43 9 0.360 0.236 0.001 - 1C1043 OBO6 10 0.480 0.304 0.226 - 1C1043 OB22 11 -0.005 0.582 0.227 - 1C1043 OB23 12 0.002 0.447 0.000 - 1C1043 OB9 13 0.100 0.204 0.021 - 1C1043 OB21 14 0.104 0.683 0.001 - 1C1043 AO3 15 0.061 0.433 0.332 - 1C1043 MGO4 16 0.321 0.283 0.332 - 1C1043 AO1 17 0.320 0.880 0.332 - 1C1043 FEO2 18 0.064 0.730 0.332 - 1C1043 OHS4 19 0.223 0.413 0.232 - 1C1043 OH23 20 0.123 0.581 0.433 - 1C1043 OH12 21 0.164 0.855 0.431 - 1C1043 OHS3 22 0.162 0.306 0.434 - 1C1043 OH2 23 -0.035 0.860 0.232 - 1C1043OHS41 24 0.379 0.134 0.433 - 1C1043OHS34 25 0.420 0.408 0.431 - 1C1043 OH1 26 -0.095 0.753 0.434 - 1C1043 HO2 27 0.015 0.940 0.233 - 1C1043 HO41 28 0.410 0.129 0.527 - 1C1043 HO34 29 0.400 0.434 0.522 - 1C1043 HO3 30 0.137 0.264 0.519 - 1C1043 HO4 31 0.272 0.497 0.233 - 1C1043 HO23 32 0.150 0.576 0.527 - 1C1043 HO12 33 0.136 0.880 0.522 - 1C1043 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1043.itp b/package/ClayCode/data/data/UCS/CD11/C1043.itp deleted file mode 100644 index 8b3ce191..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1043.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1043 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1043 ST1 1 2.100000 28.090000 - 2 st 1 C1043 ST2 2 2.100000 28.090000 - 3 st 1 C1043 ST3 3 2.100000 28.090000 - 4 st 1 C1043 ST4 4 2.100000 28.090000 - 5 ob 1 C1043 OB11 5 -1.050011 16.000000 - 6 obos 1 C1043 OBO44 6 -1.180812 16.000000 - 7 ob 1 C1043 OB14 7 -1.050011 16.000000 - 8 ob 1 C1043 OB12 8 -1.050011 16.000000 - 9 ob 1 C1043 OB43 9 -1.050011 16.000000 - 10 obos 1 C1043 OBO6 10 -1.180812 16.000000 - 11 ob 1 C1043 OB22 11 -1.050011 16.000000 - 12 ob 1 C1043 OB23 12 -1.050011 16.000000 - 13 ob 1 C1043 OB9 13 -1.050011 16.000000 - 14 ob 1 C1043 OB21 14 -1.050011 16.000000 - 15 ao 1 C1043 AO3 15 1.575000 26.980000 - 16 mgo 1 C1043 MGO4 16 1.360000 24.310000 - 17 ao 1 C1043 AO1 17 1.575000 26.980000 - 18 feo 1 C1043 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1043 OHS4 19 -1.080811 16.000000 - 20 oh 1 C1043 OH23 20 -0.950011 16.000000 - 21 oh 1 C1043 OH12 21 -0.950011 16.000000 - 22 ohs 1 C1043 OHS3 22 -1.080811 16.000000 - 23 oh 1 C1043 OH2 23 -0.950011 16.000000 - 24 ohs 1 C1043 OHS41 24 -1.080811 16.000000 - 25 ohs 1 C1043 OHS34 25 -1.080811 16.000000 - 26 oh 1 C1043 OH1 26 -0.950011 16.000000 - 27 ho 1 C1043 HO2 27 0.425000 1.008000 - 28 ho 1 C1043 HO41 28 0.425000 1.008000 - 29 ho 1 C1043 HO34 29 0.425000 1.008000 - 30 ho 1 C1043 HO3 30 0.425000 1.008000 - 31 ho 1 C1043 HO4 31 0.425000 1.008000 - 32 ho 1 C1043 HO23 32 0.425000 1.008000 - 33 ho 1 C1043 HO12 33 0.425000 1.008000 - 34 ho 1 C1043 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1044.gro b/package/ClayCode/data/data/UCS/CD11/C1044.gro deleted file mode 100644 index 42569da4..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1044.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1044 - 34 - 1C1044 ST1 1 0.237 0.749 0.065 - 1C1044 ST2 2 -0.015 0.594 0.067 - 1C1044 ST3 3 -0.022 0.301 0.065 - 1C1044 ST4 4 0.244 0.147 0.067 - 1C1044OBO11 5 0.225 0.751 0.226 - 1C1044OBO44 6 0.255 0.135 0.227 - 1C1044 OB14 7 0.258 0.000 0.000 - 1C1044 OB12 8 -0.156 0.651 0.021 - 1C1044 OB43 9 0.360 0.236 0.001 - 1C1044 OBO6 10 0.480 0.304 0.226 - 1C1044OBO22 11 -0.005 0.582 0.227 - 1C1044 OB23 12 0.002 0.447 0.000 - 1C1044 OB9 13 0.100 0.204 0.021 - 1C1044 OB21 14 0.104 0.683 0.001 - 1C1044 AO3 15 0.061 0.433 0.332 - 1C1044 FE24 16 0.321 0.283 0.332 - 1C1044 AO1 17 0.320 0.880 0.332 - 1C1044 FE22 18 0.064 0.730 0.332 - 1C1044 OHS4 19 0.223 0.413 0.232 - 1C1044OHS23 20 0.123 0.581 0.433 - 1C1044OHS12 21 0.164 0.855 0.431 - 1C1044 OHS3 22 0.162 0.306 0.434 - 1C1044 OHS2 23 -0.035 0.860 0.232 - 1C1044OHS41 24 0.379 0.134 0.433 - 1C1044OHS34 25 0.420 0.408 0.431 - 1C1044 OHS1 26 -0.095 0.753 0.434 - 1C1044 HO2 27 0.015 0.940 0.233 - 1C1044 HO41 28 0.410 0.129 0.527 - 1C1044 HO34 29 0.400 0.434 0.522 - 1C1044 HO3 30 0.137 0.264 0.519 - 1C1044 HO4 31 0.272 0.497 0.233 - 1C1044 HO23 32 0.150 0.576 0.527 - 1C1044 HO12 33 0.136 0.880 0.522 - 1C1044 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1044.itp b/package/ClayCode/data/data/UCS/CD11/C1044.itp deleted file mode 100644 index 699e0a8e..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1044.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1044 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1044 ST1 1 2.100000 28.090000 - 2 st 1 C1044 ST2 2 2.100000 28.090000 - 3 st 1 C1044 ST3 3 2.100000 28.090000 - 4 st 1 C1044 ST4 4 2.100000 28.090000 - 5 obos 1 C1044 OBO11 5 -1.180823 16.000000 - 6 obos 1 C1044 OBO44 6 -1.180823 16.000000 - 7 ob 1 C1044 OB14 7 -1.050022 16.000000 - 8 ob 1 C1044 OB12 8 -1.050022 16.000000 - 9 ob 1 C1044 OB43 9 -1.050022 16.000000 - 10 obos 1 C1044 OBO6 10 -1.180823 16.000000 - 11 obos 1 C1044 OBO22 11 -1.180823 16.000000 - 12 ob 1 C1044 OB23 12 -1.050022 16.000000 - 13 ob 1 C1044 OB9 13 -1.050022 16.000000 - 14 ob 1 C1044 OB21 14 -1.050022 16.000000 - 15 ao 1 C1044 AO3 15 1.575000 26.980000 - 16 fe2 1 C1044 FE24 16 1.360000 55.850000 - 17 ao 1 C1044 AO1 17 1.575000 26.980000 - 18 fe2 1 C1044 FE22 18 1.360000 55.850000 - 19 ohs 1 C1044 OHS4 19 -1.080822 16.000000 - 20 ohs 1 C1044 OHS23 20 -1.080822 16.000000 - 21 ohs 1 C1044 OHS12 21 -1.080822 16.000000 - 22 ohs 1 C1044 OHS3 22 -1.080822 16.000000 - 23 ohs 1 C1044 OHS2 23 -1.080822 16.000000 - 24 ohs 1 C1044 OHS41 24 -1.080822 16.000000 - 25 ohs 1 C1044 OHS34 25 -1.080822 16.000000 - 26 ohs 1 C1044 OHS1 26 -1.080822 16.000000 - 27 ho 1 C1044 HO2 27 0.425000 1.008000 - 28 ho 1 C1044 HO41 28 0.425000 1.008000 - 29 ho 1 C1044 HO34 29 0.425000 1.008000 - 30 ho 1 C1044 HO3 30 0.425000 1.008000 - 31 ho 1 C1044 HO4 31 0.425000 1.008000 - 32 ho 1 C1044 HO23 32 0.425000 1.008000 - 33 ho 1 C1044 HO12 33 0.425000 1.008000 - 34 ho 1 C1044 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1045.gro b/package/ClayCode/data/data/UCS/CD11/C1045.gro deleted file mode 100644 index 0ac7dc18..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1045.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1045 - 34 - 1C1045 ST1 1 0.237 0.749 0.065 - 1C1045 ST2 2 -0.015 0.594 0.067 - 1C1045 ST3 3 -0.022 0.301 0.065 - 1C1045 ST4 4 0.244 0.147 0.067 - 1C1045OBO11 5 0.225 0.751 0.226 - 1C1045OBO44 6 0.255 0.135 0.227 - 1C1045 OB14 7 0.258 0.000 0.000 - 1C1045 OB12 8 -0.156 0.651 0.021 - 1C1045 OB43 9 0.360 0.236 0.001 - 1C1045 OBO6 10 0.480 0.304 0.226 - 1C1045OBO22 11 -0.005 0.582 0.227 - 1C1045 OB23 12 0.002 0.447 0.000 - 1C1045 OB9 13 0.100 0.204 0.021 - 1C1045 OB21 14 0.104 0.683 0.001 - 1C1045 AO3 15 0.061 0.433 0.332 - 1C1045 FE24 16 0.321 0.283 0.332 - 1C1045 AO1 17 0.320 0.880 0.332 - 1C1045 MGO2 18 0.064 0.730 0.332 - 1C1045 OHS4 19 0.223 0.413 0.232 - 1C1045OHS23 20 0.123 0.581 0.433 - 1C1045OHS12 21 0.164 0.855 0.431 - 1C1045 OHS3 22 0.162 0.306 0.434 - 1C1045 OHS2 23 -0.035 0.860 0.232 - 1C1045OHS41 24 0.379 0.134 0.433 - 1C1045OHS34 25 0.420 0.408 0.431 - 1C1045 OHS1 26 -0.095 0.753 0.434 - 1C1045 HO2 27 0.015 0.940 0.233 - 1C1045 HO41 28 0.410 0.129 0.527 - 1C1045 HO34 29 0.400 0.434 0.522 - 1C1045 HO3 30 0.137 0.264 0.519 - 1C1045 HO4 31 0.272 0.497 0.233 - 1C1045 HO23 32 0.150 0.576 0.527 - 1C1045 HO12 33 0.136 0.880 0.522 - 1C1045 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1045.itp b/package/ClayCode/data/data/UCS/CD11/C1045.itp deleted file mode 100644 index a9cd7f1c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1045.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1045 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1045 ST1 1 2.100000 28.090000 - 2 st 1 C1045 ST2 2 2.100000 28.090000 - 3 st 1 C1045 ST3 3 2.100000 28.090000 - 4 st 1 C1045 ST4 4 2.100000 28.090000 - 5 obos 1 C1045 OBO11 5 -1.180823 16.000000 - 6 obos 1 C1045 OBO44 6 -1.180823 16.000000 - 7 ob 1 C1045 OB14 7 -1.050022 16.000000 - 8 ob 1 C1045 OB12 8 -1.050022 16.000000 - 9 ob 1 C1045 OB43 9 -1.050022 16.000000 - 10 obos 1 C1045 OBO6 10 -1.180823 16.000000 - 11 obos 1 C1045 OBO22 11 -1.180823 16.000000 - 12 ob 1 C1045 OB23 12 -1.050022 16.000000 - 13 ob 1 C1045 OB9 13 -1.050022 16.000000 - 14 ob 1 C1045 OB21 14 -1.050022 16.000000 - 15 ao 1 C1045 AO3 15 1.575000 26.980000 - 16 fe2 1 C1045 FE24 16 1.360000 55.850000 - 17 ao 1 C1045 AO1 17 1.575000 26.980000 - 18 mgo 1 C1045 MGO2 18 1.360000 24.310000 - 19 ohs 1 C1045 OHS4 19 -1.080822 16.000000 - 20 ohs 1 C1045 OHS23 20 -1.080822 16.000000 - 21 ohs 1 C1045 OHS12 21 -1.080822 16.000000 - 22 ohs 1 C1045 OHS3 22 -1.080822 16.000000 - 23 ohs 1 C1045 OHS2 23 -1.080822 16.000000 - 24 ohs 1 C1045 OHS41 24 -1.080822 16.000000 - 25 ohs 1 C1045 OHS34 25 -1.080822 16.000000 - 26 ohs 1 C1045 OHS1 26 -1.080822 16.000000 - 27 ho 1 C1045 HO2 27 0.425000 1.008000 - 28 ho 1 C1045 HO41 28 0.425000 1.008000 - 29 ho 1 C1045 HO34 29 0.425000 1.008000 - 30 ho 1 C1045 HO3 30 0.425000 1.008000 - 31 ho 1 C1045 HO4 31 0.425000 1.008000 - 32 ho 1 C1045 HO23 32 0.425000 1.008000 - 33 ho 1 C1045 HO12 33 0.425000 1.008000 - 34 ho 1 C1045 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1046.gro b/package/ClayCode/data/data/UCS/CD11/C1046.gro deleted file mode 100644 index 3e6201be..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1046.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1046 - 34 - 1C1046 ST1 1 0.237 0.749 0.065 - 1C1046 ST2 2 -0.015 0.594 0.067 - 1C1046 ST3 3 -0.022 0.301 0.065 - 1C1046 ST4 4 0.244 0.147 0.067 - 1C1046OBO11 5 0.225 0.751 0.226 - 1C1046OBO44 6 0.255 0.135 0.227 - 1C1046 OB14 7 0.258 0.000 0.000 - 1C1046 OB12 8 -0.156 0.651 0.021 - 1C1046 OB43 9 0.360 0.236 0.001 - 1C1046 OBO6 10 0.480 0.304 0.226 - 1C1046OBO22 11 -0.005 0.582 0.227 - 1C1046 OB23 12 0.002 0.447 0.000 - 1C1046 OB9 13 0.100 0.204 0.021 - 1C1046 OB21 14 0.104 0.683 0.001 - 1C1046 AO3 15 0.061 0.433 0.332 - 1C1046 MGO4 16 0.321 0.283 0.332 - 1C1046 AO1 17 0.320 0.880 0.332 - 1C1046 FE22 18 0.064 0.730 0.332 - 1C1046 OHS4 19 0.223 0.413 0.232 - 1C1046OHS23 20 0.123 0.581 0.433 - 1C1046OHS12 21 0.164 0.855 0.431 - 1C1046 OHS3 22 0.162 0.306 0.434 - 1C1046 OHS2 23 -0.035 0.860 0.232 - 1C1046OHS41 24 0.379 0.134 0.433 - 1C1046OHS34 25 0.420 0.408 0.431 - 1C1046 OHS1 26 -0.095 0.753 0.434 - 1C1046 HO2 27 0.015 0.940 0.233 - 1C1046 HO41 28 0.410 0.129 0.527 - 1C1046 HO34 29 0.400 0.434 0.522 - 1C1046 HO3 30 0.137 0.264 0.519 - 1C1046 HO4 31 0.272 0.497 0.233 - 1C1046 HO23 32 0.150 0.576 0.527 - 1C1046 HO12 33 0.136 0.880 0.522 - 1C1046 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1046.itp b/package/ClayCode/data/data/UCS/CD11/C1046.itp deleted file mode 100644 index 9e2edcaf..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1046.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1046 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1046 ST1 1 2.100000 28.090000 - 2 st 1 C1046 ST2 2 2.100000 28.090000 - 3 st 1 C1046 ST3 3 2.100000 28.090000 - 4 st 1 C1046 ST4 4 2.100000 28.090000 - 5 obos 1 C1046 OBO11 5 -1.180823 16.000000 - 6 obos 1 C1046 OBO44 6 -1.180823 16.000000 - 7 ob 1 C1046 OB14 7 -1.050022 16.000000 - 8 ob 1 C1046 OB12 8 -1.050022 16.000000 - 9 ob 1 C1046 OB43 9 -1.050022 16.000000 - 10 obos 1 C1046 OBO6 10 -1.180823 16.000000 - 11 obos 1 C1046 OBO22 11 -1.180823 16.000000 - 12 ob 1 C1046 OB23 12 -1.050022 16.000000 - 13 ob 1 C1046 OB9 13 -1.050022 16.000000 - 14 ob 1 C1046 OB21 14 -1.050022 16.000000 - 15 ao 1 C1046 AO3 15 1.575000 26.980000 - 16 mgo 1 C1046 MGO4 16 1.360000 24.310000 - 17 ao 1 C1046 AO1 17 1.575000 26.980000 - 18 fe2 1 C1046 FE22 18 1.360000 55.850000 - 19 ohs 1 C1046 OHS4 19 -1.080822 16.000000 - 20 ohs 1 C1046 OHS23 20 -1.080822 16.000000 - 21 ohs 1 C1046 OHS12 21 -1.080822 16.000000 - 22 ohs 1 C1046 OHS3 22 -1.080822 16.000000 - 23 ohs 1 C1046 OHS2 23 -1.080822 16.000000 - 24 ohs 1 C1046 OHS41 24 -1.080822 16.000000 - 25 ohs 1 C1046 OHS34 25 -1.080822 16.000000 - 26 ohs 1 C1046 OHS1 26 -1.080822 16.000000 - 27 ho 1 C1046 HO2 27 0.425000 1.008000 - 28 ho 1 C1046 HO41 28 0.425000 1.008000 - 29 ho 1 C1046 HO34 29 0.425000 1.008000 - 30 ho 1 C1046 HO3 30 0.425000 1.008000 - 31 ho 1 C1046 HO4 31 0.425000 1.008000 - 32 ho 1 C1046 HO23 32 0.425000 1.008000 - 33 ho 1 C1046 HO12 33 0.425000 1.008000 - 34 ho 1 C1046 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1047.gro b/package/ClayCode/data/data/UCS/CD11/C1047.gro deleted file mode 100644 index bf2ca4aa..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1047.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1047 - 34 - 1C1047 ST1 1 0.237 0.749 0.065 - 1C1047 ST2 2 -0.015 0.594 0.067 - 1C1047 ST3 3 -0.022 0.301 0.065 - 1C1047 ST4 4 0.244 0.147 0.067 - 1C1047OBO11 5 0.225 0.751 0.226 - 1C1047OBO44 6 0.255 0.135 0.227 - 1C1047 OB14 7 0.258 0.000 0.000 - 1C1047 OB12 8 -0.156 0.651 0.021 - 1C1047 OB43 9 0.360 0.236 0.001 - 1C1047 OBO6 10 0.480 0.304 0.226 - 1C1047OBO22 11 -0.005 0.582 0.227 - 1C1047 OB23 12 0.002 0.447 0.000 - 1C1047 OB9 13 0.100 0.204 0.021 - 1C1047 OB21 14 0.104 0.683 0.001 - 1C1047 AO3 15 0.061 0.433 0.332 - 1C1047 MGO4 16 0.321 0.283 0.332 - 1C1047 AO1 17 0.320 0.880 0.332 - 1C1047 MGO2 18 0.064 0.730 0.332 - 1C1047 OHS4 19 0.223 0.413 0.232 - 1C1047OHS23 20 0.123 0.581 0.433 - 1C1047OHS12 21 0.164 0.855 0.431 - 1C1047 OHS3 22 0.162 0.306 0.434 - 1C1047 OHS2 23 -0.035 0.860 0.232 - 1C1047OHS41 24 0.379 0.134 0.433 - 1C1047OHS34 25 0.420 0.408 0.431 - 1C1047 OHS1 26 -0.095 0.753 0.434 - 1C1047 HO2 27 0.015 0.940 0.233 - 1C1047 HO41 28 0.410 0.129 0.527 - 1C1047 HO34 29 0.400 0.434 0.522 - 1C1047 HO3 30 0.137 0.264 0.519 - 1C1047 HO4 31 0.272 0.497 0.233 - 1C1047 HO23 32 0.150 0.576 0.527 - 1C1047 HO12 33 0.136 0.880 0.522 - 1C1047 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1047.itp b/package/ClayCode/data/data/UCS/CD11/C1047.itp deleted file mode 100644 index 2876e307..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1047.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1047 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1047 ST1 1 2.100000 28.090000 - 2 st 1 C1047 ST2 2 2.100000 28.090000 - 3 st 1 C1047 ST3 3 2.100000 28.090000 - 4 st 1 C1047 ST4 4 2.100000 28.090000 - 5 obos 1 C1047 OBO11 5 -1.180823 16.000000 - 6 obos 1 C1047 OBO44 6 -1.180823 16.000000 - 7 ob 1 C1047 OB14 7 -1.050022 16.000000 - 8 ob 1 C1047 OB12 8 -1.050022 16.000000 - 9 ob 1 C1047 OB43 9 -1.050022 16.000000 - 10 obos 1 C1047 OBO6 10 -1.180823 16.000000 - 11 obos 1 C1047 OBO22 11 -1.180823 16.000000 - 12 ob 1 C1047 OB23 12 -1.050022 16.000000 - 13 ob 1 C1047 OB9 13 -1.050022 16.000000 - 14 ob 1 C1047 OB21 14 -1.050022 16.000000 - 15 ao 1 C1047 AO3 15 1.575000 26.980000 - 16 mgo 1 C1047 MGO4 16 1.360000 24.310000 - 17 ao 1 C1047 AO1 17 1.575000 26.980000 - 18 mgo 1 C1047 MGO2 18 1.360000 24.310000 - 19 ohs 1 C1047 OHS4 19 -1.080822 16.000000 - 20 ohs 1 C1047 OHS23 20 -1.080822 16.000000 - 21 ohs 1 C1047 OHS12 21 -1.080822 16.000000 - 22 ohs 1 C1047 OHS3 22 -1.080822 16.000000 - 23 ohs 1 C1047 OHS2 23 -1.080822 16.000000 - 24 ohs 1 C1047 OHS41 24 -1.080822 16.000000 - 25 ohs 1 C1047 OHS34 25 -1.080822 16.000000 - 26 ohs 1 C1047 OHS1 26 -1.080822 16.000000 - 27 ho 1 C1047 HO2 27 0.425000 1.008000 - 28 ho 1 C1047 HO41 28 0.425000 1.008000 - 29 ho 1 C1047 HO34 29 0.425000 1.008000 - 30 ho 1 C1047 HO3 30 0.425000 1.008000 - 31 ho 1 C1047 HO4 31 0.425000 1.008000 - 32 ho 1 C1047 HO23 32 0.425000 1.008000 - 33 ho 1 C1047 HO12 33 0.425000 1.008000 - 34 ho 1 C1047 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1048.gro b/package/ClayCode/data/data/UCS/CD11/C1048.gro deleted file mode 100644 index ab011dc6..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1048.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1048 - 34 - 1C1048 ST1 1 0.237 0.749 0.065 - 1C1048 AT2 2 -0.015 0.594 0.067 - 1C1048 ST3 3 -0.022 0.301 0.065 - 1C1048 AT4 4 0.244 0.147 0.067 - 1C1048 OB11 5 0.225 0.751 0.226 - 1C1048OBT44 6 0.255 0.135 0.227 - 1C1048OBT14 7 0.258 0.000 0.000 - 1C1048OBT12 8 -0.156 0.651 0.021 - 1C1048OBT43 9 0.360 0.236 0.001 - 1C1048 OB6 10 0.480 0.304 0.226 - 1C1048OBT22 11 -0.005 0.582 0.227 - 1C1048OBT23 12 0.002 0.447 0.000 - 1C1048 OBT9 13 0.100 0.204 0.021 - 1C1048OBT21 14 0.104 0.683 0.001 - 1C1048 AO3 15 0.061 0.433 0.332 - 1C1048 FEO4 16 0.321 0.283 0.332 - 1C1048 AO1 17 0.320 0.880 0.332 - 1C1048 AO2 18 0.064 0.730 0.332 - 1C1048 OH4 19 0.223 0.413 0.232 - 1C1048 OH23 20 0.123 0.581 0.433 - 1C1048 OH12 21 0.164 0.855 0.431 - 1C1048 OH3 22 0.162 0.306 0.434 - 1C1048 OH2 23 -0.035 0.860 0.232 - 1C1048 OH41 24 0.379 0.134 0.433 - 1C1048 OH34 25 0.420 0.408 0.431 - 1C1048 OH1 26 -0.095 0.753 0.434 - 1C1048 HO2 27 0.015 0.940 0.233 - 1C1048 HO41 28 0.410 0.129 0.527 - 1C1048 HO34 29 0.400 0.434 0.522 - 1C1048 HO3 30 0.137 0.264 0.519 - 1C1048 HO4 31 0.272 0.497 0.233 - 1C1048 HO23 32 0.150 0.576 0.527 - 1C1048 HO12 33 0.136 0.880 0.522 - 1C1048 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1048.itp b/package/ClayCode/data/data/UCS/CD11/C1048.itp deleted file mode 100644 index a617b6cc..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1048.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1048 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1048 ST1 1 2.100000 28.090000 - 2 at 1 C1048 AT2 2 1.575000 26.980000 - 3 st 1 C1048 ST3 3 2.100000 28.090000 - 4 at 1 C1048 AT4 4 1.575000 26.980000 - 5 ob 1 C1048 OB11 5 -1.049978 16.000000 - 6 obts 1 C1048 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1048 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1048 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1048 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1048 OB6 10 -1.049978 16.000000 - 11 obts 1 C1048 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1048 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1048 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1048 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1048 AO3 15 1.575001 26.980000 - 16 feo 1 C1048 FEO4 16 1.575001 55.850000 - 17 ao 1 C1048 AO1 17 1.575001 26.980000 - 18 ao 1 C1048 AO2 18 1.575001 26.980000 - 19 oh 1 C1048 OH4 19 -0.949978 16.000000 - 20 oh 1 C1048 OH23 20 -0.949978 16.000000 - 21 oh 1 C1048 OH12 21 -0.949978 16.000000 - 22 oh 1 C1048 OH3 22 -0.949978 16.000000 - 23 oh 1 C1048 OH2 23 -0.949978 16.000000 - 24 oh 1 C1048 OH41 24 -0.949978 16.000000 - 25 oh 1 C1048 OH34 25 -0.949978 16.000000 - 26 oh 1 C1048 OH1 26 -0.949978 16.000000 - 27 ho 1 C1048 HO2 27 0.425000 1.008000 - 28 ho 1 C1048 HO41 28 0.425000 1.008000 - 29 ho 1 C1048 HO34 29 0.425000 1.008000 - 30 ho 1 C1048 HO3 30 0.425000 1.008000 - 31 ho 1 C1048 HO4 31 0.425000 1.008000 - 32 ho 1 C1048 HO23 32 0.425000 1.008000 - 33 ho 1 C1048 HO12 33 0.425000 1.008000 - 34 ho 1 C1048 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1049.gro b/package/ClayCode/data/data/UCS/CD11/C1049.gro deleted file mode 100644 index 63001224..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1049.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1049 - 34 - 1C1049 ST1 1 0.237 0.749 0.065 - 1C1049 AT2 2 -0.015 0.594 0.067 - 1C1049 ST3 3 -0.022 0.301 0.065 - 1C1049 AT4 4 0.244 0.147 0.067 - 1C1049 OB11 5 0.225 0.751 0.226 - 1C1049OBT44 6 0.255 0.135 0.227 - 1C1049OBT14 7 0.258 0.000 0.000 - 1C1049OBT12 8 -0.156 0.651 0.021 - 1C1049OBT43 9 0.360 0.236 0.001 - 1C1049 OB6 10 0.480 0.304 0.226 - 1C1049OBT22 11 -0.005 0.582 0.227 - 1C1049OBT23 12 0.002 0.447 0.000 - 1C1049 OBT9 13 0.100 0.204 0.021 - 1C1049OBT21 14 0.104 0.683 0.001 - 1C1049 AO3 15 0.061 0.433 0.332 - 1C1049 AO4 16 0.321 0.283 0.332 - 1C1049 AO1 17 0.320 0.880 0.332 - 1C1049 FEO2 18 0.064 0.730 0.332 - 1C1049 OH4 19 0.223 0.413 0.232 - 1C1049 OH23 20 0.123 0.581 0.433 - 1C1049 OH12 21 0.164 0.855 0.431 - 1C1049 OH3 22 0.162 0.306 0.434 - 1C1049 OH2 23 -0.035 0.860 0.232 - 1C1049 OH41 24 0.379 0.134 0.433 - 1C1049 OH34 25 0.420 0.408 0.431 - 1C1049 OH1 26 -0.095 0.753 0.434 - 1C1049 HO2 27 0.015 0.940 0.233 - 1C1049 HO41 28 0.410 0.129 0.527 - 1C1049 HO34 29 0.400 0.434 0.522 - 1C1049 HO3 30 0.137 0.264 0.519 - 1C1049 HO4 31 0.272 0.497 0.233 - 1C1049 HO23 32 0.150 0.576 0.527 - 1C1049 HO12 33 0.136 0.880 0.522 - 1C1049 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1049.itp b/package/ClayCode/data/data/UCS/CD11/C1049.itp deleted file mode 100644 index 9edfcc65..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1049.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1049 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1049 ST1 1 2.100000 28.090000 - 2 at 1 C1049 AT2 2 1.575000 26.980000 - 3 st 1 C1049 ST3 3 2.100000 28.090000 - 4 at 1 C1049 AT4 4 1.575000 26.980000 - 5 ob 1 C1049 OB11 5 -1.049978 16.000000 - 6 obts 1 C1049 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1049 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1049 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1049 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1049 OB6 10 -1.049978 16.000000 - 11 obts 1 C1049 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1049 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1049 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1049 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1049 AO3 15 1.575001 26.980000 - 16 ao 1 C1049 AO4 16 1.575001 26.980000 - 17 ao 1 C1049 AO1 17 1.575001 26.980000 - 18 feo 1 C1049 FEO2 18 1.575001 55.850000 - 19 oh 1 C1049 OH4 19 -0.949978 16.000000 - 20 oh 1 C1049 OH23 20 -0.949978 16.000000 - 21 oh 1 C1049 OH12 21 -0.949978 16.000000 - 22 oh 1 C1049 OH3 22 -0.949978 16.000000 - 23 oh 1 C1049 OH2 23 -0.949978 16.000000 - 24 oh 1 C1049 OH41 24 -0.949978 16.000000 - 25 oh 1 C1049 OH34 25 -0.949978 16.000000 - 26 oh 1 C1049 OH1 26 -0.949978 16.000000 - 27 ho 1 C1049 HO2 27 0.425000 1.008000 - 28 ho 1 C1049 HO41 28 0.425000 1.008000 - 29 ho 1 C1049 HO34 29 0.425000 1.008000 - 30 ho 1 C1049 HO3 30 0.425000 1.008000 - 31 ho 1 C1049 HO4 31 0.425000 1.008000 - 32 ho 1 C1049 HO23 32 0.425000 1.008000 - 33 ho 1 C1049 HO12 33 0.425000 1.008000 - 34 ho 1 C1049 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1050.gro b/package/ClayCode/data/data/UCS/CD11/C1050.gro deleted file mode 100644 index db8c0e61..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1050.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1050 - 34 - 1C1050 ST1 1 0.237 0.749 0.065 - 1C1050 AT2 2 -0.015 0.594 0.067 - 1C1050 ST3 3 -0.022 0.301 0.065 - 1C1050 AT4 4 0.244 0.147 0.067 - 1C1050 OB11 5 0.225 0.751 0.226 - 1C1050OBT44 6 0.255 0.135 0.227 - 1C1050OBT14 7 0.258 0.000 0.000 - 1C1050OBT12 8 -0.156 0.651 0.021 - 1C1050OBT43 9 0.360 0.236 0.001 - 1C1050 OBO6 10 0.480 0.304 0.226 - 1C1050OBT22 11 -0.005 0.582 0.227 - 1C1050OBT23 12 0.002 0.447 0.000 - 1C1050 OBT9 13 0.100 0.204 0.021 - 1C1050OBT21 14 0.104 0.683 0.001 - 1C1050 AO3 15 0.061 0.433 0.332 - 1C1050 FE24 16 0.321 0.283 0.332 - 1C1050 AO1 17 0.320 0.880 0.332 - 1C1050 AO2 18 0.064 0.730 0.332 - 1C1050 OHS4 19 0.223 0.413 0.232 - 1C1050 OH23 20 0.123 0.581 0.433 - 1C1050 OH12 21 0.164 0.855 0.431 - 1C1050 OHS3 22 0.162 0.306 0.434 - 1C1050 OH2 23 -0.035 0.860 0.232 - 1C1050OHS41 24 0.379 0.134 0.433 - 1C1050OHS34 25 0.420 0.408 0.431 - 1C1050 OH1 26 -0.095 0.753 0.434 - 1C1050 HO2 27 0.015 0.940 0.233 - 1C1050 HO41 28 0.410 0.129 0.527 - 1C1050 HO34 29 0.400 0.434 0.522 - 1C1050 HO3 30 0.137 0.264 0.519 - 1C1050 HO4 31 0.272 0.497 0.233 - 1C1050 HO23 32 0.150 0.576 0.527 - 1C1050 HO12 33 0.136 0.880 0.522 - 1C1050 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1050.itp b/package/ClayCode/data/data/UCS/CD11/C1050.itp deleted file mode 100644 index 95233a89..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1050.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1050 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1050 ST1 1 2.100000 28.090000 - 2 at 1 C1050 AT2 2 1.575000 26.980000 - 3 st 1 C1050 ST3 3 2.100000 28.090000 - 4 at 1 C1050 AT4 4 1.575000 26.980000 - 5 ob 1 C1050 OB11 5 -1.057255 16.000000 - 6 obts 1 C1050 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1050 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1050 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1050 OBT43 9 -1.176055 16.000000 - 10 obos 1 C1050 OBO6 10 -1.188057 16.000000 - 11 obts 1 C1050 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1050 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1050 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1050 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1050 AO3 15 1.575000 26.980000 - 16 fe2 1 C1050 FE24 16 1.360000 55.850000 - 17 ao 1 C1050 AO1 17 1.575000 26.980000 - 18 ao 1 C1050 AO2 18 1.575000 26.980000 - 19 ohs 1 C1050 OHS4 19 -1.088056 16.000000 - 20 oh 1 C1050 OH23 20 -0.957256 16.000000 - 21 oh 1 C1050 OH12 21 -0.957256 16.000000 - 22 ohs 1 C1050 OHS3 22 -1.088056 16.000000 - 23 oh 1 C1050 OH2 23 -0.957256 16.000000 - 24 ohs 1 C1050 OHS41 24 -1.088056 16.000000 - 25 ohs 1 C1050 OHS34 25 -1.088056 16.000000 - 26 oh 1 C1050 OH1 26 -0.957256 16.000000 - 27 ho 1 C1050 HO2 27 0.425000 1.008000 - 28 ho 1 C1050 HO41 28 0.425000 1.008000 - 29 ho 1 C1050 HO34 29 0.425000 1.008000 - 30 ho 1 C1050 HO3 30 0.425000 1.008000 - 31 ho 1 C1050 HO4 31 0.425000 1.008000 - 32 ho 1 C1050 HO23 32 0.425000 1.008000 - 33 ho 1 C1050 HO12 33 0.425000 1.008000 - 34 ho 1 C1050 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1051.gro b/package/ClayCode/data/data/UCS/CD11/C1051.gro deleted file mode 100644 index c7c6aabf..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1051.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1051 - 34 - 1C1051 ST1 1 0.237 0.749 0.065 - 1C1051 AT2 2 -0.015 0.594 0.067 - 1C1051 ST3 3 -0.022 0.301 0.065 - 1C1051 AT4 4 0.244 0.147 0.067 - 1C1051OBO11 5 0.225 0.751 0.226 - 1C1051OBT44 6 0.255 0.135 0.227 - 1C1051OBT14 7 0.258 0.000 0.000 - 1C1051OBT12 8 -0.156 0.651 0.021 - 1C1051OBT43 9 0.360 0.236 0.001 - 1C1051 OB6 10 0.480 0.304 0.226 - 1C1051OBT22 11 -0.005 0.582 0.227 - 1C1051OBT23 12 0.002 0.447 0.000 - 1C1051 OBT9 13 0.100 0.204 0.021 - 1C1051OBT21 14 0.104 0.683 0.001 - 1C1051 AO3 15 0.061 0.433 0.332 - 1C1051 AO4 16 0.321 0.283 0.332 - 1C1051 AO1 17 0.320 0.880 0.332 - 1C1051 FE22 18 0.064 0.730 0.332 - 1C1051 OH4 19 0.223 0.413 0.232 - 1C1051OHS23 20 0.123 0.581 0.433 - 1C1051OHS12 21 0.164 0.855 0.431 - 1C1051 OH3 22 0.162 0.306 0.434 - 1C1051 OHS2 23 -0.035 0.860 0.232 - 1C1051 OH41 24 0.379 0.134 0.433 - 1C1051 OH34 25 0.420 0.408 0.431 - 1C1051 OHS1 26 -0.095 0.753 0.434 - 1C1051 HO2 27 0.015 0.940 0.233 - 1C1051 HO41 28 0.410 0.129 0.527 - 1C1051 HO34 29 0.400 0.434 0.522 - 1C1051 HO3 30 0.137 0.264 0.519 - 1C1051 HO4 31 0.272 0.497 0.233 - 1C1051 HO23 32 0.150 0.576 0.527 - 1C1051 HO12 33 0.136 0.880 0.522 - 1C1051 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1051.itp b/package/ClayCode/data/data/UCS/CD11/C1051.itp deleted file mode 100644 index bd8b420c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1051.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1051 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1051 ST1 1 2.100000 28.090000 - 2 at 1 C1051 AT2 2 1.575000 26.980000 - 3 st 1 C1051 ST3 3 2.100000 28.090000 - 4 at 1 C1051 AT4 4 1.575000 26.980000 - 5 obos 1 C1051 OBO11 5 -1.188057 16.000000 - 6 obts 1 C1051 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1051 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1051 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1051 OBT43 9 -1.176055 16.000000 - 10 ob 1 C1051 OB6 10 -1.057255 16.000000 - 11 obts 1 C1051 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1051 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1051 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1051 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1051 AO3 15 1.575000 26.980000 - 16 ao 1 C1051 AO4 16 1.575000 26.980000 - 17 ao 1 C1051 AO1 17 1.575000 26.980000 - 18 fe2 1 C1051 FE22 18 1.360000 55.850000 - 19 oh 1 C1051 OH4 19 -0.957256 16.000000 - 20 ohs 1 C1051 OHS23 20 -1.088056 16.000000 - 21 ohs 1 C1051 OHS12 21 -1.088056 16.000000 - 22 oh 1 C1051 OH3 22 -0.957256 16.000000 - 23 ohs 1 C1051 OHS2 23 -1.088056 16.000000 - 24 oh 1 C1051 OH41 24 -0.957256 16.000000 - 25 oh 1 C1051 OH34 25 -0.957256 16.000000 - 26 ohs 1 C1051 OHS1 26 -1.088056 16.000000 - 27 ho 1 C1051 HO2 27 0.425000 1.008000 - 28 ho 1 C1051 HO41 28 0.425000 1.008000 - 29 ho 1 C1051 HO34 29 0.425000 1.008000 - 30 ho 1 C1051 HO3 30 0.425000 1.008000 - 31 ho 1 C1051 HO4 31 0.425000 1.008000 - 32 ho 1 C1051 HO23 32 0.425000 1.008000 - 33 ho 1 C1051 HO12 33 0.425000 1.008000 - 34 ho 1 C1051 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1052.gro b/package/ClayCode/data/data/UCS/CD11/C1052.gro deleted file mode 100644 index 9aac0329..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1052.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1052 - 34 - 1C1052 ST1 1 0.237 0.749 0.065 - 1C1052 AT2 2 -0.015 0.594 0.067 - 1C1052 ST3 3 -0.022 0.301 0.065 - 1C1052 AT4 4 0.244 0.147 0.067 - 1C1052 OB11 5 0.225 0.751 0.226 - 1C1052OBT44 6 0.255 0.135 0.227 - 1C1052OBT14 7 0.258 0.000 0.000 - 1C1052OBT12 8 -0.156 0.651 0.021 - 1C1052OBT43 9 0.360 0.236 0.001 - 1C1052 OBO6 10 0.480 0.304 0.226 - 1C1052OBT22 11 -0.005 0.582 0.227 - 1C1052OBT23 12 0.002 0.447 0.000 - 1C1052 OBT9 13 0.100 0.204 0.021 - 1C1052OBT21 14 0.104 0.683 0.001 - 1C1052 AO3 15 0.061 0.433 0.332 - 1C1052 MGO4 16 0.321 0.283 0.332 - 1C1052 AO1 17 0.320 0.880 0.332 - 1C1052 AO2 18 0.064 0.730 0.332 - 1C1052 OHS4 19 0.223 0.413 0.232 - 1C1052 OH23 20 0.123 0.581 0.433 - 1C1052 OH12 21 0.164 0.855 0.431 - 1C1052 OHS3 22 0.162 0.306 0.434 - 1C1052 OH2 23 -0.035 0.860 0.232 - 1C1052OHS41 24 0.379 0.134 0.433 - 1C1052OHS34 25 0.420 0.408 0.431 - 1C1052 OH1 26 -0.095 0.753 0.434 - 1C1052 HO2 27 0.015 0.940 0.233 - 1C1052 HO41 28 0.410 0.129 0.527 - 1C1052 HO34 29 0.400 0.434 0.522 - 1C1052 HO3 30 0.137 0.264 0.519 - 1C1052 HO4 31 0.272 0.497 0.233 - 1C1052 HO23 32 0.150 0.576 0.527 - 1C1052 HO12 33 0.136 0.880 0.522 - 1C1052 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1052.itp b/package/ClayCode/data/data/UCS/CD11/C1052.itp deleted file mode 100644 index 820a896c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1052.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1052 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1052 ST1 1 2.100000 28.090000 - 2 at 1 C1052 AT2 2 1.575000 26.980000 - 3 st 1 C1052 ST3 3 2.100000 28.090000 - 4 at 1 C1052 AT4 4 1.575000 26.980000 - 5 ob 1 C1052 OB11 5 -1.057255 16.000000 - 6 obts 1 C1052 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1052 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1052 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1052 OBT43 9 -1.176055 16.000000 - 10 obos 1 C1052 OBO6 10 -1.188057 16.000000 - 11 obts 1 C1052 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1052 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1052 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1052 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1052 AO3 15 1.575000 26.980000 - 16 mgo 1 C1052 MGO4 16 1.360000 24.310000 - 17 ao 1 C1052 AO1 17 1.575000 26.980000 - 18 ao 1 C1052 AO2 18 1.575000 26.980000 - 19 ohs 1 C1052 OHS4 19 -1.088056 16.000000 - 20 oh 1 C1052 OH23 20 -0.957256 16.000000 - 21 oh 1 C1052 OH12 21 -0.957256 16.000000 - 22 ohs 1 C1052 OHS3 22 -1.088056 16.000000 - 23 oh 1 C1052 OH2 23 -0.957256 16.000000 - 24 ohs 1 C1052 OHS41 24 -1.088056 16.000000 - 25 ohs 1 C1052 OHS34 25 -1.088056 16.000000 - 26 oh 1 C1052 OH1 26 -0.957256 16.000000 - 27 ho 1 C1052 HO2 27 0.425000 1.008000 - 28 ho 1 C1052 HO41 28 0.425000 1.008000 - 29 ho 1 C1052 HO34 29 0.425000 1.008000 - 30 ho 1 C1052 HO3 30 0.425000 1.008000 - 31 ho 1 C1052 HO4 31 0.425000 1.008000 - 32 ho 1 C1052 HO23 32 0.425000 1.008000 - 33 ho 1 C1052 HO12 33 0.425000 1.008000 - 34 ho 1 C1052 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1053.gro b/package/ClayCode/data/data/UCS/CD11/C1053.gro deleted file mode 100644 index 42efa83d..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1053.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1053 - 34 - 1C1053 ST1 1 0.237 0.749 0.065 - 1C1053 AT2 2 -0.015 0.594 0.067 - 1C1053 ST3 3 -0.022 0.301 0.065 - 1C1053 AT4 4 0.244 0.147 0.067 - 1C1053OBO11 5 0.225 0.751 0.226 - 1C1053OBT44 6 0.255 0.135 0.227 - 1C1053OBT14 7 0.258 0.000 0.000 - 1C1053OBT12 8 -0.156 0.651 0.021 - 1C1053OBT43 9 0.360 0.236 0.001 - 1C1053 OB6 10 0.480 0.304 0.226 - 1C1053OBT22 11 -0.005 0.582 0.227 - 1C1053OBT23 12 0.002 0.447 0.000 - 1C1053 OBT9 13 0.100 0.204 0.021 - 1C1053OBT21 14 0.104 0.683 0.001 - 1C1053 AO3 15 0.061 0.433 0.332 - 1C1053 AO4 16 0.321 0.283 0.332 - 1C1053 AO1 17 0.320 0.880 0.332 - 1C1053 MGO2 18 0.064 0.730 0.332 - 1C1053 OH4 19 0.223 0.413 0.232 - 1C1053OHS23 20 0.123 0.581 0.433 - 1C1053OHS12 21 0.164 0.855 0.431 - 1C1053 OH3 22 0.162 0.306 0.434 - 1C1053 OHS2 23 -0.035 0.860 0.232 - 1C1053 OH41 24 0.379 0.134 0.433 - 1C1053 OH34 25 0.420 0.408 0.431 - 1C1053 OHS1 26 -0.095 0.753 0.434 - 1C1053 HO2 27 0.015 0.940 0.233 - 1C1053 HO41 28 0.410 0.129 0.527 - 1C1053 HO34 29 0.400 0.434 0.522 - 1C1053 HO3 30 0.137 0.264 0.519 - 1C1053 HO4 31 0.272 0.497 0.233 - 1C1053 HO23 32 0.150 0.576 0.527 - 1C1053 HO12 33 0.136 0.880 0.522 - 1C1053 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1053.itp b/package/ClayCode/data/data/UCS/CD11/C1053.itp deleted file mode 100644 index 22e3d732..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1053.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1053 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1053 ST1 1 2.100000 28.090000 - 2 at 1 C1053 AT2 2 1.575000 26.980000 - 3 st 1 C1053 ST3 3 2.100000 28.090000 - 4 at 1 C1053 AT4 4 1.575000 26.980000 - 5 obos 1 C1053 OBO11 5 -1.188057 16.000000 - 6 obts 1 C1053 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1053 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1053 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1053 OBT43 9 -1.176055 16.000000 - 10 ob 1 C1053 OB6 10 -1.057255 16.000000 - 11 obts 1 C1053 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1053 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1053 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1053 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1053 AO3 15 1.575000 26.980000 - 16 ao 1 C1053 AO4 16 1.575000 26.980000 - 17 ao 1 C1053 AO1 17 1.575000 26.980000 - 18 mgo 1 C1053 MGO2 18 1.360000 24.310000 - 19 oh 1 C1053 OH4 19 -0.957256 16.000000 - 20 ohs 1 C1053 OHS23 20 -1.088056 16.000000 - 21 ohs 1 C1053 OHS12 21 -1.088056 16.000000 - 22 oh 1 C1053 OH3 22 -0.957256 16.000000 - 23 ohs 1 C1053 OHS2 23 -1.088056 16.000000 - 24 oh 1 C1053 OH41 24 -0.957256 16.000000 - 25 oh 1 C1053 OH34 25 -0.957256 16.000000 - 26 ohs 1 C1053 OHS1 26 -1.088056 16.000000 - 27 ho 1 C1053 HO2 27 0.425000 1.008000 - 28 ho 1 C1053 HO41 28 0.425000 1.008000 - 29 ho 1 C1053 HO34 29 0.425000 1.008000 - 30 ho 1 C1053 HO3 30 0.425000 1.008000 - 31 ho 1 C1053 HO4 31 0.425000 1.008000 - 32 ho 1 C1053 HO23 32 0.425000 1.008000 - 33 ho 1 C1053 HO12 33 0.425000 1.008000 - 34 ho 1 C1053 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1054.gro b/package/ClayCode/data/data/UCS/CD11/C1054.gro deleted file mode 100644 index 92f36eb5..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1054.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1054 - 34 - 1C1054 ST1 1 0.237 0.749 0.065 - 1C1054 AT2 2 -0.015 0.594 0.067 - 1C1054 ST3 3 -0.022 0.301 0.065 - 1C1054 FET4 4 0.244 0.147 0.067 - 1C1054 OB11 5 0.225 0.751 0.226 - 1C1054OBT44 6 0.255 0.135 0.227 - 1C1054OBT14 7 0.258 0.000 0.000 - 1C1054OBT12 8 -0.156 0.651 0.021 - 1C1054OBT43 9 0.360 0.236 0.001 - 1C1054 OB6 10 0.480 0.304 0.226 - 1C1054OBT22 11 -0.005 0.582 0.227 - 1C1054OBT23 12 0.002 0.447 0.000 - 1C1054 OBT9 13 0.100 0.204 0.021 - 1C1054OBT21 14 0.104 0.683 0.001 - 1C1054 AO3 15 0.061 0.433 0.332 - 1C1054 FEO4 16 0.321 0.283 0.332 - 1C1054 AO1 17 0.320 0.880 0.332 - 1C1054 AO2 18 0.064 0.730 0.332 - 1C1054 OH4 19 0.223 0.413 0.232 - 1C1054 OH23 20 0.123 0.581 0.433 - 1C1054 OH12 21 0.164 0.855 0.431 - 1C1054 OH3 22 0.162 0.306 0.434 - 1C1054 OH2 23 -0.035 0.860 0.232 - 1C1054 OH41 24 0.379 0.134 0.433 - 1C1054 OH34 25 0.420 0.408 0.431 - 1C1054 OH1 26 -0.095 0.753 0.434 - 1C1054 HO2 27 0.015 0.940 0.233 - 1C1054 HO41 28 0.410 0.129 0.527 - 1C1054 HO34 29 0.400 0.434 0.522 - 1C1054 HO3 30 0.137 0.264 0.519 - 1C1054 HO4 31 0.272 0.497 0.233 - 1C1054 HO23 32 0.150 0.576 0.527 - 1C1054 HO12 33 0.136 0.880 0.522 - 1C1054 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1054.itp b/package/ClayCode/data/data/UCS/CD11/C1054.itp deleted file mode 100644 index 79069d9f..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1054.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1054 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1054 ST1 1 2.100000 28.090000 - 2 at 1 C1054 AT2 2 1.575000 26.980000 - 3 st 1 C1054 ST3 3 2.100000 28.090000 - 4 fet 1 C1054 FET4 4 1.575000 55.850000 - 5 ob 1 C1054 OB11 5 -1.049978 16.000000 - 6 obts 1 C1054 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1054 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1054 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1054 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1054 OB6 10 -1.049978 16.000000 - 11 obts 1 C1054 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1054 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1054 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1054 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1054 AO3 15 1.575001 26.980000 - 16 feo 1 C1054 FEO4 16 1.575001 55.850000 - 17 ao 1 C1054 AO1 17 1.575001 26.980000 - 18 ao 1 C1054 AO2 18 1.575001 26.980000 - 19 oh 1 C1054 OH4 19 -0.949978 16.000000 - 20 oh 1 C1054 OH23 20 -0.949978 16.000000 - 21 oh 1 C1054 OH12 21 -0.949978 16.000000 - 22 oh 1 C1054 OH3 22 -0.949978 16.000000 - 23 oh 1 C1054 OH2 23 -0.949978 16.000000 - 24 oh 1 C1054 OH41 24 -0.949978 16.000000 - 25 oh 1 C1054 OH34 25 -0.949978 16.000000 - 26 oh 1 C1054 OH1 26 -0.949978 16.000000 - 27 ho 1 C1054 HO2 27 0.425000 1.008000 - 28 ho 1 C1054 HO41 28 0.425000 1.008000 - 29 ho 1 C1054 HO34 29 0.425000 1.008000 - 30 ho 1 C1054 HO3 30 0.425000 1.008000 - 31 ho 1 C1054 HO4 31 0.425000 1.008000 - 32 ho 1 C1054 HO23 32 0.425000 1.008000 - 33 ho 1 C1054 HO12 33 0.425000 1.008000 - 34 ho 1 C1054 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1055.gro b/package/ClayCode/data/data/UCS/CD11/C1055.gro deleted file mode 100644 index 224a6350..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1055.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1055 - 34 - 1C1055 ST1 1 0.237 0.749 0.065 - 1C1055 AT2 2 -0.015 0.594 0.067 - 1C1055 ST3 3 -0.022 0.301 0.065 - 1C1055 FET4 4 0.244 0.147 0.067 - 1C1055 OB11 5 0.225 0.751 0.226 - 1C1055OBT44 6 0.255 0.135 0.227 - 1C1055OBT14 7 0.258 0.000 0.000 - 1C1055OBT12 8 -0.156 0.651 0.021 - 1C1055OBT43 9 0.360 0.236 0.001 - 1C1055 OB6 10 0.480 0.304 0.226 - 1C1055OBT22 11 -0.005 0.582 0.227 - 1C1055OBT23 12 0.002 0.447 0.000 - 1C1055 OBT9 13 0.100 0.204 0.021 - 1C1055OBT21 14 0.104 0.683 0.001 - 1C1055 AO3 15 0.061 0.433 0.332 - 1C1055 AO4 16 0.321 0.283 0.332 - 1C1055 AO1 17 0.320 0.880 0.332 - 1C1055 FEO2 18 0.064 0.730 0.332 - 1C1055 OH4 19 0.223 0.413 0.232 - 1C1055 OH23 20 0.123 0.581 0.433 - 1C1055 OH12 21 0.164 0.855 0.431 - 1C1055 OH3 22 0.162 0.306 0.434 - 1C1055 OH2 23 -0.035 0.860 0.232 - 1C1055 OH41 24 0.379 0.134 0.433 - 1C1055 OH34 25 0.420 0.408 0.431 - 1C1055 OH1 26 -0.095 0.753 0.434 - 1C1055 HO2 27 0.015 0.940 0.233 - 1C1055 HO41 28 0.410 0.129 0.527 - 1C1055 HO34 29 0.400 0.434 0.522 - 1C1055 HO3 30 0.137 0.264 0.519 - 1C1055 HO4 31 0.272 0.497 0.233 - 1C1055 HO23 32 0.150 0.576 0.527 - 1C1055 HO12 33 0.136 0.880 0.522 - 1C1055 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1055.itp b/package/ClayCode/data/data/UCS/CD11/C1055.itp deleted file mode 100644 index 5f28e7fb..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1055.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1055 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1055 ST1 1 2.100000 28.090000 - 2 at 1 C1055 AT2 2 1.575000 26.980000 - 3 st 1 C1055 ST3 3 2.100000 28.090000 - 4 fet 1 C1055 FET4 4 1.575000 55.850000 - 5 ob 1 C1055 OB11 5 -1.049978 16.000000 - 6 obts 1 C1055 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1055 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1055 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1055 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1055 OB6 10 -1.049978 16.000000 - 11 obts 1 C1055 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1055 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1055 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1055 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1055 AO3 15 1.575001 26.980000 - 16 ao 1 C1055 AO4 16 1.575001 26.980000 - 17 ao 1 C1055 AO1 17 1.575001 26.980000 - 18 feo 1 C1055 FEO2 18 1.575001 55.850000 - 19 oh 1 C1055 OH4 19 -0.949978 16.000000 - 20 oh 1 C1055 OH23 20 -0.949978 16.000000 - 21 oh 1 C1055 OH12 21 -0.949978 16.000000 - 22 oh 1 C1055 OH3 22 -0.949978 16.000000 - 23 oh 1 C1055 OH2 23 -0.949978 16.000000 - 24 oh 1 C1055 OH41 24 -0.949978 16.000000 - 25 oh 1 C1055 OH34 25 -0.949978 16.000000 - 26 oh 1 C1055 OH1 26 -0.949978 16.000000 - 27 ho 1 C1055 HO2 27 0.425000 1.008000 - 28 ho 1 C1055 HO41 28 0.425000 1.008000 - 29 ho 1 C1055 HO34 29 0.425000 1.008000 - 30 ho 1 C1055 HO3 30 0.425000 1.008000 - 31 ho 1 C1055 HO4 31 0.425000 1.008000 - 32 ho 1 C1055 HO23 32 0.425000 1.008000 - 33 ho 1 C1055 HO12 33 0.425000 1.008000 - 34 ho 1 C1055 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1056.gro b/package/ClayCode/data/data/UCS/CD11/C1056.gro deleted file mode 100644 index 981dad24..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1056.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1056 - 34 - 1C1056 ST1 1 0.237 0.749 0.065 - 1C1056 AT2 2 -0.015 0.594 0.067 - 1C1056 ST3 3 -0.022 0.301 0.065 - 1C1056 FET4 4 0.244 0.147 0.067 - 1C1056 OB11 5 0.225 0.751 0.226 - 1C1056OBT44 6 0.255 0.135 0.227 - 1C1056OBT14 7 0.258 0.000 0.000 - 1C1056OBT12 8 -0.156 0.651 0.021 - 1C1056OBT43 9 0.360 0.236 0.001 - 1C1056 OBO6 10 0.480 0.304 0.226 - 1C1056OBT22 11 -0.005 0.582 0.227 - 1C1056OBT23 12 0.002 0.447 0.000 - 1C1056 OBT9 13 0.100 0.204 0.021 - 1C1056OBT21 14 0.104 0.683 0.001 - 1C1056 AO3 15 0.061 0.433 0.332 - 1C1056 FE24 16 0.321 0.283 0.332 - 1C1056 AO1 17 0.320 0.880 0.332 - 1C1056 AO2 18 0.064 0.730 0.332 - 1C1056 OHS4 19 0.223 0.413 0.232 - 1C1056 OH23 20 0.123 0.581 0.433 - 1C1056 OH12 21 0.164 0.855 0.431 - 1C1056 OHS3 22 0.162 0.306 0.434 - 1C1056 OH2 23 -0.035 0.860 0.232 - 1C1056OHS41 24 0.379 0.134 0.433 - 1C1056OHS34 25 0.420 0.408 0.431 - 1C1056 OH1 26 -0.095 0.753 0.434 - 1C1056 HO2 27 0.015 0.940 0.233 - 1C1056 HO41 28 0.410 0.129 0.527 - 1C1056 HO34 29 0.400 0.434 0.522 - 1C1056 HO3 30 0.137 0.264 0.519 - 1C1056 HO4 31 0.272 0.497 0.233 - 1C1056 HO23 32 0.150 0.576 0.527 - 1C1056 HO12 33 0.136 0.880 0.522 - 1C1056 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1056.itp b/package/ClayCode/data/data/UCS/CD11/C1056.itp deleted file mode 100644 index 86bac6d1..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1056.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1056 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1056 ST1 1 2.100000 28.090000 - 2 at 1 C1056 AT2 2 1.575000 26.980000 - 3 st 1 C1056 ST3 3 2.100000 28.090000 - 4 fet 1 C1056 FET4 4 1.575000 55.850000 - 5 ob 1 C1056 OB11 5 -1.057255 16.000000 - 6 obts 1 C1056 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1056 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1056 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1056 OBT43 9 -1.176055 16.000000 - 10 obos 1 C1056 OBO6 10 -1.188057 16.000000 - 11 obts 1 C1056 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1056 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1056 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1056 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1056 AO3 15 1.575000 26.980000 - 16 fe2 1 C1056 FE24 16 1.360000 55.850000 - 17 ao 1 C1056 AO1 17 1.575000 26.980000 - 18 ao 1 C1056 AO2 18 1.575000 26.980000 - 19 ohs 1 C1056 OHS4 19 -1.088056 16.000000 - 20 oh 1 C1056 OH23 20 -0.957256 16.000000 - 21 oh 1 C1056 OH12 21 -0.957256 16.000000 - 22 ohs 1 C1056 OHS3 22 -1.088056 16.000000 - 23 oh 1 C1056 OH2 23 -0.957256 16.000000 - 24 ohs 1 C1056 OHS41 24 -1.088056 16.000000 - 25 ohs 1 C1056 OHS34 25 -1.088056 16.000000 - 26 oh 1 C1056 OH1 26 -0.957256 16.000000 - 27 ho 1 C1056 HO2 27 0.425000 1.008000 - 28 ho 1 C1056 HO41 28 0.425000 1.008000 - 29 ho 1 C1056 HO34 29 0.425000 1.008000 - 30 ho 1 C1056 HO3 30 0.425000 1.008000 - 31 ho 1 C1056 HO4 31 0.425000 1.008000 - 32 ho 1 C1056 HO23 32 0.425000 1.008000 - 33 ho 1 C1056 HO12 33 0.425000 1.008000 - 34 ho 1 C1056 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1057.gro b/package/ClayCode/data/data/UCS/CD11/C1057.gro deleted file mode 100644 index 0dc186ae..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1057.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1057 - 34 - 1C1057 ST1 1 0.237 0.749 0.065 - 1C1057 AT2 2 -0.015 0.594 0.067 - 1C1057 ST3 3 -0.022 0.301 0.065 - 1C1057 FET4 4 0.244 0.147 0.067 - 1C1057OBO11 5 0.225 0.751 0.226 - 1C1057OBT44 6 0.255 0.135 0.227 - 1C1057OBT14 7 0.258 0.000 0.000 - 1C1057OBT12 8 -0.156 0.651 0.021 - 1C1057OBT43 9 0.360 0.236 0.001 - 1C1057 OB6 10 0.480 0.304 0.226 - 1C1057OBT22 11 -0.005 0.582 0.227 - 1C1057OBT23 12 0.002 0.447 0.000 - 1C1057 OBT9 13 0.100 0.204 0.021 - 1C1057OBT21 14 0.104 0.683 0.001 - 1C1057 AO3 15 0.061 0.433 0.332 - 1C1057 AO4 16 0.321 0.283 0.332 - 1C1057 AO1 17 0.320 0.880 0.332 - 1C1057 FE22 18 0.064 0.730 0.332 - 1C1057 OH4 19 0.223 0.413 0.232 - 1C1057OHS23 20 0.123 0.581 0.433 - 1C1057OHS12 21 0.164 0.855 0.431 - 1C1057 OH3 22 0.162 0.306 0.434 - 1C1057 OHS2 23 -0.035 0.860 0.232 - 1C1057 OH41 24 0.379 0.134 0.433 - 1C1057 OH34 25 0.420 0.408 0.431 - 1C1057 OHS1 26 -0.095 0.753 0.434 - 1C1057 HO2 27 0.015 0.940 0.233 - 1C1057 HO41 28 0.410 0.129 0.527 - 1C1057 HO34 29 0.400 0.434 0.522 - 1C1057 HO3 30 0.137 0.264 0.519 - 1C1057 HO4 31 0.272 0.497 0.233 - 1C1057 HO23 32 0.150 0.576 0.527 - 1C1057 HO12 33 0.136 0.880 0.522 - 1C1057 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1057.itp b/package/ClayCode/data/data/UCS/CD11/C1057.itp deleted file mode 100644 index 99af0a83..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1057.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1057 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1057 ST1 1 2.100000 28.090000 - 2 at 1 C1057 AT2 2 1.575000 26.980000 - 3 st 1 C1057 ST3 3 2.100000 28.090000 - 4 fet 1 C1057 FET4 4 1.575000 55.850000 - 5 obos 1 C1057 OBO11 5 -1.188057 16.000000 - 6 obts 1 C1057 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1057 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1057 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1057 OBT43 9 -1.176055 16.000000 - 10 ob 1 C1057 OB6 10 -1.057255 16.000000 - 11 obts 1 C1057 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1057 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1057 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1057 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1057 AO3 15 1.575000 26.980000 - 16 ao 1 C1057 AO4 16 1.575000 26.980000 - 17 ao 1 C1057 AO1 17 1.575000 26.980000 - 18 fe2 1 C1057 FE22 18 1.360000 55.850000 - 19 oh 1 C1057 OH4 19 -0.957256 16.000000 - 20 ohs 1 C1057 OHS23 20 -1.088056 16.000000 - 21 ohs 1 C1057 OHS12 21 -1.088056 16.000000 - 22 oh 1 C1057 OH3 22 -0.957256 16.000000 - 23 ohs 1 C1057 OHS2 23 -1.088056 16.000000 - 24 oh 1 C1057 OH41 24 -0.957256 16.000000 - 25 oh 1 C1057 OH34 25 -0.957256 16.000000 - 26 ohs 1 C1057 OHS1 26 -1.088056 16.000000 - 27 ho 1 C1057 HO2 27 0.425000 1.008000 - 28 ho 1 C1057 HO41 28 0.425000 1.008000 - 29 ho 1 C1057 HO34 29 0.425000 1.008000 - 30 ho 1 C1057 HO3 30 0.425000 1.008000 - 31 ho 1 C1057 HO4 31 0.425000 1.008000 - 32 ho 1 C1057 HO23 32 0.425000 1.008000 - 33 ho 1 C1057 HO12 33 0.425000 1.008000 - 34 ho 1 C1057 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1058.gro b/package/ClayCode/data/data/UCS/CD11/C1058.gro deleted file mode 100644 index 539d9655..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1058.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1058 - 34 - 1C1058 ST1 1 0.237 0.749 0.065 - 1C1058 AT2 2 -0.015 0.594 0.067 - 1C1058 ST3 3 -0.022 0.301 0.065 - 1C1058 FET4 4 0.244 0.147 0.067 - 1C1058 OB11 5 0.225 0.751 0.226 - 1C1058OBT44 6 0.255 0.135 0.227 - 1C1058OBT14 7 0.258 0.000 0.000 - 1C1058OBT12 8 -0.156 0.651 0.021 - 1C1058OBT43 9 0.360 0.236 0.001 - 1C1058 OBO6 10 0.480 0.304 0.226 - 1C1058OBT22 11 -0.005 0.582 0.227 - 1C1058OBT23 12 0.002 0.447 0.000 - 1C1058 OBT9 13 0.100 0.204 0.021 - 1C1058OBT21 14 0.104 0.683 0.001 - 1C1058 AO3 15 0.061 0.433 0.332 - 1C1058 MGO4 16 0.321 0.283 0.332 - 1C1058 AO1 17 0.320 0.880 0.332 - 1C1058 AO2 18 0.064 0.730 0.332 - 1C1058 OHS4 19 0.223 0.413 0.232 - 1C1058 OH23 20 0.123 0.581 0.433 - 1C1058 OH12 21 0.164 0.855 0.431 - 1C1058 OHS3 22 0.162 0.306 0.434 - 1C1058 OH2 23 -0.035 0.860 0.232 - 1C1058OHS41 24 0.379 0.134 0.433 - 1C1058OHS34 25 0.420 0.408 0.431 - 1C1058 OH1 26 -0.095 0.753 0.434 - 1C1058 HO2 27 0.015 0.940 0.233 - 1C1058 HO41 28 0.410 0.129 0.527 - 1C1058 HO34 29 0.400 0.434 0.522 - 1C1058 HO3 30 0.137 0.264 0.519 - 1C1058 HO4 31 0.272 0.497 0.233 - 1C1058 HO23 32 0.150 0.576 0.527 - 1C1058 HO12 33 0.136 0.880 0.522 - 1C1058 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1058.itp b/package/ClayCode/data/data/UCS/CD11/C1058.itp deleted file mode 100644 index 9f1734a8..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1058.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1058 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1058 ST1 1 2.100000 28.090000 - 2 at 1 C1058 AT2 2 1.575000 26.980000 - 3 st 1 C1058 ST3 3 2.100000 28.090000 - 4 fet 1 C1058 FET4 4 1.575000 55.850000 - 5 ob 1 C1058 OB11 5 -1.057255 16.000000 - 6 obts 1 C1058 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1058 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1058 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1058 OBT43 9 -1.176055 16.000000 - 10 obos 1 C1058 OBO6 10 -1.188057 16.000000 - 11 obts 1 C1058 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1058 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1058 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1058 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1058 AO3 15 1.575000 26.980000 - 16 mgo 1 C1058 MGO4 16 1.360000 24.310000 - 17 ao 1 C1058 AO1 17 1.575000 26.980000 - 18 ao 1 C1058 AO2 18 1.575000 26.980000 - 19 ohs 1 C1058 OHS4 19 -1.088056 16.000000 - 20 oh 1 C1058 OH23 20 -0.957256 16.000000 - 21 oh 1 C1058 OH12 21 -0.957256 16.000000 - 22 ohs 1 C1058 OHS3 22 -1.088056 16.000000 - 23 oh 1 C1058 OH2 23 -0.957256 16.000000 - 24 ohs 1 C1058 OHS41 24 -1.088056 16.000000 - 25 ohs 1 C1058 OHS34 25 -1.088056 16.000000 - 26 oh 1 C1058 OH1 26 -0.957256 16.000000 - 27 ho 1 C1058 HO2 27 0.425000 1.008000 - 28 ho 1 C1058 HO41 28 0.425000 1.008000 - 29 ho 1 C1058 HO34 29 0.425000 1.008000 - 30 ho 1 C1058 HO3 30 0.425000 1.008000 - 31 ho 1 C1058 HO4 31 0.425000 1.008000 - 32 ho 1 C1058 HO23 32 0.425000 1.008000 - 33 ho 1 C1058 HO12 33 0.425000 1.008000 - 34 ho 1 C1058 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1059.gro b/package/ClayCode/data/data/UCS/CD11/C1059.gro deleted file mode 100644 index 53917026..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1059.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1059 - 34 - 1C1059 ST1 1 0.237 0.749 0.065 - 1C1059 AT2 2 -0.015 0.594 0.067 - 1C1059 ST3 3 -0.022 0.301 0.065 - 1C1059 FET4 4 0.244 0.147 0.067 - 1C1059OBO11 5 0.225 0.751 0.226 - 1C1059OBT44 6 0.255 0.135 0.227 - 1C1059OBT14 7 0.258 0.000 0.000 - 1C1059OBT12 8 -0.156 0.651 0.021 - 1C1059OBT43 9 0.360 0.236 0.001 - 1C1059 OB6 10 0.480 0.304 0.226 - 1C1059OBT22 11 -0.005 0.582 0.227 - 1C1059OBT23 12 0.002 0.447 0.000 - 1C1059 OBT9 13 0.100 0.204 0.021 - 1C1059OBT21 14 0.104 0.683 0.001 - 1C1059 AO3 15 0.061 0.433 0.332 - 1C1059 AO4 16 0.321 0.283 0.332 - 1C1059 AO1 17 0.320 0.880 0.332 - 1C1059 MGO2 18 0.064 0.730 0.332 - 1C1059 OH4 19 0.223 0.413 0.232 - 1C1059OHS23 20 0.123 0.581 0.433 - 1C1059OHS12 21 0.164 0.855 0.431 - 1C1059 OH3 22 0.162 0.306 0.434 - 1C1059 OHS2 23 -0.035 0.860 0.232 - 1C1059 OH41 24 0.379 0.134 0.433 - 1C1059 OH34 25 0.420 0.408 0.431 - 1C1059 OHS1 26 -0.095 0.753 0.434 - 1C1059 HO2 27 0.015 0.940 0.233 - 1C1059 HO41 28 0.410 0.129 0.527 - 1C1059 HO34 29 0.400 0.434 0.522 - 1C1059 HO3 30 0.137 0.264 0.519 - 1C1059 HO4 31 0.272 0.497 0.233 - 1C1059 HO23 32 0.150 0.576 0.527 - 1C1059 HO12 33 0.136 0.880 0.522 - 1C1059 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1059.itp b/package/ClayCode/data/data/UCS/CD11/C1059.itp deleted file mode 100644 index 87b749d7..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1059.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1059 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1059 ST1 1 2.100000 28.090000 - 2 at 1 C1059 AT2 2 1.575000 26.980000 - 3 st 1 C1059 ST3 3 2.100000 28.090000 - 4 fet 1 C1059 FET4 4 1.575000 55.850000 - 5 obos 1 C1059 OBO11 5 -1.188057 16.000000 - 6 obts 1 C1059 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1059 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1059 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1059 OBT43 9 -1.176055 16.000000 - 10 ob 1 C1059 OB6 10 -1.057255 16.000000 - 11 obts 1 C1059 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1059 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1059 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1059 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1059 AO3 15 1.575000 26.980000 - 16 ao 1 C1059 AO4 16 1.575000 26.980000 - 17 ao 1 C1059 AO1 17 1.575000 26.980000 - 18 mgo 1 C1059 MGO2 18 1.360000 24.310000 - 19 oh 1 C1059 OH4 19 -0.957256 16.000000 - 20 ohs 1 C1059 OHS23 20 -1.088056 16.000000 - 21 ohs 1 C1059 OHS12 21 -1.088056 16.000000 - 22 oh 1 C1059 OH3 22 -0.957256 16.000000 - 23 ohs 1 C1059 OHS2 23 -1.088056 16.000000 - 24 oh 1 C1059 OH41 24 -0.957256 16.000000 - 25 oh 1 C1059 OH34 25 -0.957256 16.000000 - 26 ohs 1 C1059 OHS1 26 -1.088056 16.000000 - 27 ho 1 C1059 HO2 27 0.425000 1.008000 - 28 ho 1 C1059 HO41 28 0.425000 1.008000 - 29 ho 1 C1059 HO34 29 0.425000 1.008000 - 30 ho 1 C1059 HO3 30 0.425000 1.008000 - 31 ho 1 C1059 HO4 31 0.425000 1.008000 - 32 ho 1 C1059 HO23 32 0.425000 1.008000 - 33 ho 1 C1059 HO12 33 0.425000 1.008000 - 34 ho 1 C1059 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1060.gro b/package/ClayCode/data/data/UCS/CD11/C1060.gro deleted file mode 100644 index 67d24b15..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1060.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1060 - 34 - 1C1060 ST1 1 0.237 0.749 0.065 - 1C1060 AT2 2 -0.015 0.594 0.067 - 1C1060 ST3 3 -0.022 0.301 0.065 - 1C1060 ST4 4 0.244 0.147 0.067 - 1C1060 OB11 5 0.225 0.751 0.226 - 1C1060 OB44 6 0.255 0.135 0.227 - 1C1060 OB14 7 0.258 0.000 0.000 - 1C1060OBT12 8 -0.156 0.651 0.021 - 1C1060 OB43 9 0.360 0.236 0.001 - 1C1060 OB6 10 0.480 0.304 0.226 - 1C1060OBT22 11 -0.005 0.582 0.227 - 1C1060OBT23 12 0.002 0.447 0.000 - 1C1060 OB9 13 0.100 0.204 0.021 - 1C1060OBT21 14 0.104 0.683 0.001 - 1C1060 AO3 15 0.061 0.433 0.332 - 1C1060 FEO4 16 0.321 0.283 0.332 - 1C1060 AO1 17 0.320 0.880 0.332 - 1C1060 FEO2 18 0.064 0.730 0.332 - 1C1060 OH4 19 0.223 0.413 0.232 - 1C1060 OH23 20 0.123 0.581 0.433 - 1C1060 OH12 21 0.164 0.855 0.431 - 1C1060 OH3 22 0.162 0.306 0.434 - 1C1060 OH2 23 -0.035 0.860 0.232 - 1C1060 OH41 24 0.379 0.134 0.433 - 1C1060 OH34 25 0.420 0.408 0.431 - 1C1060 OH1 26 -0.095 0.753 0.434 - 1C1060 HO2 27 0.015 0.940 0.233 - 1C1060 HO41 28 0.410 0.129 0.527 - 1C1060 HO34 29 0.400 0.434 0.522 - 1C1060 HO3 30 0.137 0.264 0.519 - 1C1060 HO4 31 0.272 0.497 0.233 - 1C1060 HO23 32 0.150 0.576 0.527 - 1C1060 HO12 33 0.136 0.880 0.522 - 1C1060 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1060.itp b/package/ClayCode/data/data/UCS/CD11/C1060.itp deleted file mode 100644 index ec74ec90..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1060.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1060 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1060 ST1 1 2.100000 28.090000 - 2 at 1 C1060 AT2 2 1.575002 26.980000 - 3 st 1 C1060 ST3 3 2.100000 28.090000 - 4 st 1 C1060 ST4 4 2.100000 28.090000 - 5 ob 1 C1060 OB11 5 -1.049989 16.000000 - 6 ob 1 C1060 OB44 6 -1.049989 16.000000 - 7 ob 1 C1060 OB14 7 -1.049989 16.000000 - 8 obts 1 C1060 OBT12 8 -1.168789 16.000000 - 9 ob 1 C1060 OB43 9 -1.049989 16.000000 - 10 ob 1 C1060 OB6 10 -1.049989 16.000000 - 11 obts 1 C1060 OBT22 11 -1.168789 16.000000 - 12 obts 1 C1060 OBT23 12 -1.168789 16.000000 - 13 ob 1 C1060 OB9 13 -1.049989 16.000000 - 14 obts 1 C1060 OBT21 14 -1.168789 16.000000 - 15 ao 1 C1060 AO3 15 1.575000 26.980000 - 16 feo 1 C1060 FEO4 16 1.575000 55.850000 - 17 ao 1 C1060 AO1 17 1.575000 26.980000 - 18 feo 1 C1060 FEO2 18 1.575000 55.850000 - 19 oh 1 C1060 OH4 19 -0.949989 16.000000 - 20 oh 1 C1060 OH23 20 -0.949989 16.000000 - 21 oh 1 C1060 OH12 21 -0.949989 16.000000 - 22 oh 1 C1060 OH3 22 -0.949989 16.000000 - 23 oh 1 C1060 OH2 23 -0.949989 16.000000 - 24 oh 1 C1060 OH41 24 -0.949989 16.000000 - 25 oh 1 C1060 OH34 25 -0.949989 16.000000 - 26 oh 1 C1060 OH1 26 -0.949989 16.000000 - 27 ho 1 C1060 HO2 27 0.425000 1.008000 - 28 ho 1 C1060 HO41 28 0.425000 1.008000 - 29 ho 1 C1060 HO34 29 0.425000 1.008000 - 30 ho 1 C1060 HO3 30 0.425000 1.008000 - 31 ho 1 C1060 HO4 31 0.425000 1.008000 - 32 ho 1 C1060 HO23 32 0.425000 1.008000 - 33 ho 1 C1060 HO12 33 0.425000 1.008000 - 34 ho 1 C1060 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1061.gro b/package/ClayCode/data/data/UCS/CD11/C1061.gro deleted file mode 100644 index 091c2c9c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1061.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1061 - 34 - 1C1061 ST1 1 0.237 0.749 0.065 - 1C1061 AT2 2 -0.015 0.594 0.067 - 1C1061 ST3 3 -0.022 0.301 0.065 - 1C1061 ST4 4 0.244 0.147 0.067 - 1C1061OBO11 5 0.225 0.751 0.226 - 1C1061 OB44 6 0.255 0.135 0.227 - 1C1061 OB14 7 0.258 0.000 0.000 - 1C1061OBT12 8 -0.156 0.651 0.021 - 1C1061 OB43 9 0.360 0.236 0.001 - 1C1061 OB6 10 0.480 0.304 0.226 - 1C1061OBT22 11 -0.005 0.582 0.227 - 1C1061OBT23 12 0.002 0.447 0.000 - 1C1061 OB9 13 0.100 0.204 0.021 - 1C1061OBT21 14 0.104 0.683 0.001 - 1C1061 AO3 15 0.061 0.433 0.332 - 1C1061 FEO4 16 0.321 0.283 0.332 - 1C1061 AO1 17 0.320 0.880 0.332 - 1C1061 FE22 18 0.064 0.730 0.332 - 1C1061 OH4 19 0.223 0.413 0.232 - 1C1061OHS23 20 0.123 0.581 0.433 - 1C1061OHS12 21 0.164 0.855 0.431 - 1C1061 OH3 22 0.162 0.306 0.434 - 1C1061 OHS2 23 -0.035 0.860 0.232 - 1C1061 OH41 24 0.379 0.134 0.433 - 1C1061 OH34 25 0.420 0.408 0.431 - 1C1061 OHS1 26 -0.095 0.753 0.434 - 1C1061 HO2 27 0.015 0.940 0.233 - 1C1061 HO41 28 0.410 0.129 0.527 - 1C1061 HO34 29 0.400 0.434 0.522 - 1C1061 HO3 30 0.137 0.264 0.519 - 1C1061 HO4 31 0.272 0.497 0.233 - 1C1061 HO23 32 0.150 0.576 0.527 - 1C1061 HO12 33 0.136 0.880 0.522 - 1C1061 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1061.itp b/package/ClayCode/data/data/UCS/CD11/C1061.itp deleted file mode 100644 index 3da5c90c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1061.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1061 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1061 ST1 1 2.100000 28.090000 - 2 at 1 C1061 AT2 2 1.575000 26.980000 - 3 st 1 C1061 ST3 3 2.100000 28.090000 - 4 st 1 C1061 ST4 4 2.100000 28.090000 - 5 obos 1 C1061 OBO11 5 -1.188066 16.000000 - 6 ob 1 C1061 OB44 6 -1.057266 16.000000 - 7 ob 1 C1061 OB14 7 -1.057266 16.000000 - 8 obts 1 C1061 OBT12 8 -1.176066 16.000000 - 9 ob 1 C1061 OB43 9 -1.057266 16.000000 - 10 ob 1 C1061 OB6 10 -1.057266 16.000000 - 11 obts 1 C1061 OBT22 11 -1.176066 16.000000 - 12 obts 1 C1061 OBT23 12 -1.176066 16.000000 - 13 ob 1 C1061 OB9 13 -1.057266 16.000000 - 14 obts 1 C1061 OBT21 14 -1.176066 16.000000 - 15 ao 1 C1061 AO3 15 1.575000 26.980000 - 16 feo 1 C1061 FEO4 16 1.575000 55.850000 - 17 ao 1 C1061 AO1 17 1.575000 26.980000 - 18 fe2 1 C1061 FE22 18 1.360000 55.850000 - 19 oh 1 C1061 OH4 19 -0.957267 16.000000 - 20 ohs 1 C1061 OHS23 20 -1.088068 16.000000 - 21 ohs 1 C1061 OHS12 21 -1.088068 16.000000 - 22 oh 1 C1061 OH3 22 -0.957267 16.000000 - 23 ohs 1 C1061 OHS2 23 -1.088068 16.000000 - 24 oh 1 C1061 OH41 24 -0.957267 16.000000 - 25 oh 1 C1061 OH34 25 -0.957267 16.000000 - 26 ohs 1 C1061 OHS1 26 -1.088068 16.000000 - 27 ho 1 C1061 HO2 27 0.425000 1.008000 - 28 ho 1 C1061 HO41 28 0.425000 1.008000 - 29 ho 1 C1061 HO34 29 0.425000 1.008000 - 30 ho 1 C1061 HO3 30 0.425000 1.008000 - 31 ho 1 C1061 HO4 31 0.425000 1.008000 - 32 ho 1 C1061 HO23 32 0.425000 1.008000 - 33 ho 1 C1061 HO12 33 0.425000 1.008000 - 34 ho 1 C1061 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1062.gro b/package/ClayCode/data/data/UCS/CD11/C1062.gro deleted file mode 100644 index d8e98e24..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1062.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1062 - 34 - 1C1062 ST1 1 0.237 0.749 0.065 - 1C1062 AT2 2 -0.015 0.594 0.067 - 1C1062 ST3 3 -0.022 0.301 0.065 - 1C1062 ST4 4 0.244 0.147 0.067 - 1C1062OBO11 5 0.225 0.751 0.226 - 1C1062 OB44 6 0.255 0.135 0.227 - 1C1062 OB14 7 0.258 0.000 0.000 - 1C1062OBT12 8 -0.156 0.651 0.021 - 1C1062 OB43 9 0.360 0.236 0.001 - 1C1062 OB6 10 0.480 0.304 0.226 - 1C1062OBT22 11 -0.005 0.582 0.227 - 1C1062OBT23 12 0.002 0.447 0.000 - 1C1062 OB9 13 0.100 0.204 0.021 - 1C1062OBT21 14 0.104 0.683 0.001 - 1C1062 AO3 15 0.061 0.433 0.332 - 1C1062 FEO4 16 0.321 0.283 0.332 - 1C1062 AO1 17 0.320 0.880 0.332 - 1C1062 MGO2 18 0.064 0.730 0.332 - 1C1062 OH4 19 0.223 0.413 0.232 - 1C1062OHS23 20 0.123 0.581 0.433 - 1C1062OHS12 21 0.164 0.855 0.431 - 1C1062 OH3 22 0.162 0.306 0.434 - 1C1062 OHS2 23 -0.035 0.860 0.232 - 1C1062 OH41 24 0.379 0.134 0.433 - 1C1062 OH34 25 0.420 0.408 0.431 - 1C1062 OHS1 26 -0.095 0.753 0.434 - 1C1062 HO2 27 0.015 0.940 0.233 - 1C1062 HO41 28 0.410 0.129 0.527 - 1C1062 HO34 29 0.400 0.434 0.522 - 1C1062 HO3 30 0.137 0.264 0.519 - 1C1062 HO4 31 0.272 0.497 0.233 - 1C1062 HO23 32 0.150 0.576 0.527 - 1C1062 HO12 33 0.136 0.880 0.522 - 1C1062 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1062.itp b/package/ClayCode/data/data/UCS/CD11/C1062.itp deleted file mode 100644 index 55ba1195..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1062.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1062 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1062 ST1 1 2.100000 28.090000 - 2 at 1 C1062 AT2 2 1.575000 26.980000 - 3 st 1 C1062 ST3 3 2.100000 28.090000 - 4 st 1 C1062 ST4 4 2.100000 28.090000 - 5 obos 1 C1062 OBO11 5 -1.188066 16.000000 - 6 ob 1 C1062 OB44 6 -1.057266 16.000000 - 7 ob 1 C1062 OB14 7 -1.057266 16.000000 - 8 obts 1 C1062 OBT12 8 -1.176066 16.000000 - 9 ob 1 C1062 OB43 9 -1.057266 16.000000 - 10 ob 1 C1062 OB6 10 -1.057266 16.000000 - 11 obts 1 C1062 OBT22 11 -1.176066 16.000000 - 12 obts 1 C1062 OBT23 12 -1.176066 16.000000 - 13 ob 1 C1062 OB9 13 -1.057266 16.000000 - 14 obts 1 C1062 OBT21 14 -1.176066 16.000000 - 15 ao 1 C1062 AO3 15 1.575000 26.980000 - 16 feo 1 C1062 FEO4 16 1.575000 55.850000 - 17 ao 1 C1062 AO1 17 1.575000 26.980000 - 18 mgo 1 C1062 MGO2 18 1.360000 24.310000 - 19 oh 1 C1062 OH4 19 -0.957267 16.000000 - 20 ohs 1 C1062 OHS23 20 -1.088068 16.000000 - 21 ohs 1 C1062 OHS12 21 -1.088068 16.000000 - 22 oh 1 C1062 OH3 22 -0.957267 16.000000 - 23 ohs 1 C1062 OHS2 23 -1.088068 16.000000 - 24 oh 1 C1062 OH41 24 -0.957267 16.000000 - 25 oh 1 C1062 OH34 25 -0.957267 16.000000 - 26 ohs 1 C1062 OHS1 26 -1.088068 16.000000 - 27 ho 1 C1062 HO2 27 0.425000 1.008000 - 28 ho 1 C1062 HO41 28 0.425000 1.008000 - 29 ho 1 C1062 HO34 29 0.425000 1.008000 - 30 ho 1 C1062 HO3 30 0.425000 1.008000 - 31 ho 1 C1062 HO4 31 0.425000 1.008000 - 32 ho 1 C1062 HO23 32 0.425000 1.008000 - 33 ho 1 C1062 HO12 33 0.425000 1.008000 - 34 ho 1 C1062 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1063.gro b/package/ClayCode/data/data/UCS/CD11/C1063.gro deleted file mode 100644 index cb74b37f..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1063.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1063 - 34 - 1C1063 ST1 1 0.237 0.749 0.065 - 1C1063 AT2 2 -0.015 0.594 0.067 - 1C1063 ST3 3 -0.022 0.301 0.065 - 1C1063 ST4 4 0.244 0.147 0.067 - 1C1063 OB11 5 0.225 0.751 0.226 - 1C1063OBO44 6 0.255 0.135 0.227 - 1C1063 OB14 7 0.258 0.000 0.000 - 1C1063OBT12 8 -0.156 0.651 0.021 - 1C1063 OB43 9 0.360 0.236 0.001 - 1C1063 OBO6 10 0.480 0.304 0.226 - 1C1063OBT22 11 -0.005 0.582 0.227 - 1C1063OBT23 12 0.002 0.447 0.000 - 1C1063 OB9 13 0.100 0.204 0.021 - 1C1063OBT21 14 0.104 0.683 0.001 - 1C1063 AO3 15 0.061 0.433 0.332 - 1C1063 FE24 16 0.321 0.283 0.332 - 1C1063 AO1 17 0.320 0.880 0.332 - 1C1063 FEO2 18 0.064 0.730 0.332 - 1C1063 OHS4 19 0.223 0.413 0.232 - 1C1063 OH23 20 0.123 0.581 0.433 - 1C1063 OH12 21 0.164 0.855 0.431 - 1C1063 OHS3 22 0.162 0.306 0.434 - 1C1063 OH2 23 -0.035 0.860 0.232 - 1C1063OHS41 24 0.379 0.134 0.433 - 1C1063OHS34 25 0.420 0.408 0.431 - 1C1063 OH1 26 -0.095 0.753 0.434 - 1C1063 HO2 27 0.015 0.940 0.233 - 1C1063 HO41 28 0.410 0.129 0.527 - 1C1063 HO34 29 0.400 0.434 0.522 - 1C1063 HO3 30 0.137 0.264 0.519 - 1C1063 HO4 31 0.272 0.497 0.233 - 1C1063 HO23 32 0.150 0.576 0.527 - 1C1063 HO12 33 0.136 0.880 0.522 - 1C1063 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1063.itp b/package/ClayCode/data/data/UCS/CD11/C1063.itp deleted file mode 100644 index 4585e4d9..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1063.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1063 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1063 ST1 1 2.100000 28.090000 - 2 at 1 C1063 AT2 2 1.575000 26.980000 - 3 st 1 C1063 ST3 3 2.100000 28.090000 - 4 st 1 C1063 ST4 4 2.100000 28.090000 - 5 ob 1 C1063 OB11 5 -1.050000 16.000000 - 6 obos 1 C1063 OBO44 6 -1.180800 16.000000 - 7 ob 1 C1063 OB14 7 -1.050000 16.000000 - 8 obts 1 C1063 OBT12 8 -1.168800 16.000000 - 9 ob 1 C1063 OB43 9 -1.050000 16.000000 - 10 obos 1 C1063 OBO6 10 -1.180800 16.000000 - 11 obts 1 C1063 OBT22 11 -1.168800 16.000000 - 12 obts 1 C1063 OBT23 12 -1.168800 16.000000 - 13 ob 1 C1063 OB9 13 -1.050000 16.000000 - 14 obts 1 C1063 OBT21 14 -1.168800 16.000000 - 15 ao 1 C1063 AO3 15 1.575000 26.980000 - 16 fe2 1 C1063 FE24 16 1.360000 55.850000 - 17 ao 1 C1063 AO1 17 1.575000 26.980000 - 18 feo 1 C1063 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1063 OHS4 19 -1.080800 16.000000 - 20 oh 1 C1063 OH23 20 -0.950000 16.000000 - 21 oh 1 C1063 OH12 21 -0.950000 16.000000 - 22 ohs 1 C1063 OHS3 22 -1.080800 16.000000 - 23 oh 1 C1063 OH2 23 -0.950000 16.000000 - 24 ohs 1 C1063 OHS41 24 -1.080800 16.000000 - 25 ohs 1 C1063 OHS34 25 -1.080800 16.000000 - 26 oh 1 C1063 OH1 26 -0.950000 16.000000 - 27 ho 1 C1063 HO2 27 0.425000 1.008000 - 28 ho 1 C1063 HO41 28 0.425000 1.008000 - 29 ho 1 C1063 HO34 29 0.425000 1.008000 - 30 ho 1 C1063 HO3 30 0.425000 1.008000 - 31 ho 1 C1063 HO4 31 0.425000 1.008000 - 32 ho 1 C1063 HO23 32 0.425000 1.008000 - 33 ho 1 C1063 HO12 33 0.425000 1.008000 - 34 ho 1 C1063 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1064.gro b/package/ClayCode/data/data/UCS/CD11/C1064.gro deleted file mode 100644 index 97de0d86..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1064.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1064 - 34 - 1C1064 ST1 1 0.237 0.749 0.065 - 1C1064 AT2 2 -0.015 0.594 0.067 - 1C1064 ST3 3 -0.022 0.301 0.065 - 1C1064 ST4 4 0.244 0.147 0.067 - 1C1064 OB11 5 0.225 0.751 0.226 - 1C1064OBO44 6 0.255 0.135 0.227 - 1C1064 OB14 7 0.258 0.000 0.000 - 1C1064OBT12 8 -0.156 0.651 0.021 - 1C1064 OB43 9 0.360 0.236 0.001 - 1C1064 OBO6 10 0.480 0.304 0.226 - 1C1064OBT22 11 -0.005 0.582 0.227 - 1C1064OBT23 12 0.002 0.447 0.000 - 1C1064 OB9 13 0.100 0.204 0.021 - 1C1064OBT21 14 0.104 0.683 0.001 - 1C1064 AO3 15 0.061 0.433 0.332 - 1C1064 MGO4 16 0.321 0.283 0.332 - 1C1064 AO1 17 0.320 0.880 0.332 - 1C1064 FEO2 18 0.064 0.730 0.332 - 1C1064 OHS4 19 0.223 0.413 0.232 - 1C1064 OH23 20 0.123 0.581 0.433 - 1C1064 OH12 21 0.164 0.855 0.431 - 1C1064 OHS3 22 0.162 0.306 0.434 - 1C1064 OH2 23 -0.035 0.860 0.232 - 1C1064OHS41 24 0.379 0.134 0.433 - 1C1064OHS34 25 0.420 0.408 0.431 - 1C1064 OH1 26 -0.095 0.753 0.434 - 1C1064 HO2 27 0.015 0.940 0.233 - 1C1064 HO41 28 0.410 0.129 0.527 - 1C1064 HO34 29 0.400 0.434 0.522 - 1C1064 HO3 30 0.137 0.264 0.519 - 1C1064 HO4 31 0.272 0.497 0.233 - 1C1064 HO23 32 0.150 0.576 0.527 - 1C1064 HO12 33 0.136 0.880 0.522 - 1C1064 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1064.itp b/package/ClayCode/data/data/UCS/CD11/C1064.itp deleted file mode 100644 index 5fd251e3..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1064.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1064 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1064 ST1 1 2.100000 28.090000 - 2 at 1 C1064 AT2 2 1.575000 26.980000 - 3 st 1 C1064 ST3 3 2.100000 28.090000 - 4 st 1 C1064 ST4 4 2.100000 28.090000 - 5 ob 1 C1064 OB11 5 -1.050000 16.000000 - 6 obos 1 C1064 OBO44 6 -1.180800 16.000000 - 7 ob 1 C1064 OB14 7 -1.050000 16.000000 - 8 obts 1 C1064 OBT12 8 -1.168800 16.000000 - 9 ob 1 C1064 OB43 9 -1.050000 16.000000 - 10 obos 1 C1064 OBO6 10 -1.180800 16.000000 - 11 obts 1 C1064 OBT22 11 -1.168800 16.000000 - 12 obts 1 C1064 OBT23 12 -1.168800 16.000000 - 13 ob 1 C1064 OB9 13 -1.050000 16.000000 - 14 obts 1 C1064 OBT21 14 -1.168800 16.000000 - 15 ao 1 C1064 AO3 15 1.575000 26.980000 - 16 mgo 1 C1064 MGO4 16 1.360000 24.310000 - 17 ao 1 C1064 AO1 17 1.575000 26.980000 - 18 feo 1 C1064 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1064 OHS4 19 -1.080800 16.000000 - 20 oh 1 C1064 OH23 20 -0.950000 16.000000 - 21 oh 1 C1064 OH12 21 -0.950000 16.000000 - 22 ohs 1 C1064 OHS3 22 -1.080800 16.000000 - 23 oh 1 C1064 OH2 23 -0.950000 16.000000 - 24 ohs 1 C1064 OHS41 24 -1.080800 16.000000 - 25 ohs 1 C1064 OHS34 25 -1.080800 16.000000 - 26 oh 1 C1064 OH1 26 -0.950000 16.000000 - 27 ho 1 C1064 HO2 27 0.425000 1.008000 - 28 ho 1 C1064 HO41 28 0.425000 1.008000 - 29 ho 1 C1064 HO34 29 0.425000 1.008000 - 30 ho 1 C1064 HO3 30 0.425000 1.008000 - 31 ho 1 C1064 HO4 31 0.425000 1.008000 - 32 ho 1 C1064 HO23 32 0.425000 1.008000 - 33 ho 1 C1064 HO12 33 0.425000 1.008000 - 34 ho 1 C1064 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1065.gro b/package/ClayCode/data/data/UCS/CD11/C1065.gro deleted file mode 100644 index 68b7228d..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1065.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1065 - 34 - 1C1065 ST1 1 0.237 0.749 0.065 - 1C1065 AT2 2 -0.015 0.594 0.067 - 1C1065 ST3 3 -0.022 0.301 0.065 - 1C1065 ST4 4 0.244 0.147 0.067 - 1C1065OBO11 5 0.225 0.751 0.226 - 1C1065OBO44 6 0.255 0.135 0.227 - 1C1065 OB14 7 0.258 0.000 0.000 - 1C1065OBT12 8 -0.156 0.651 0.021 - 1C1065 OB43 9 0.360 0.236 0.001 - 1C1065 OBO6 10 0.480 0.304 0.226 - 1C1065OBT22 11 -0.005 0.582 0.227 - 1C1065OBT23 12 0.002 0.447 0.000 - 1C1065 OB9 13 0.100 0.204 0.021 - 1C1065OBT21 14 0.104 0.683 0.001 - 1C1065 AO3 15 0.061 0.433 0.332 - 1C1065 FE24 16 0.321 0.283 0.332 - 1C1065 AO1 17 0.320 0.880 0.332 - 1C1065 FE22 18 0.064 0.730 0.332 - 1C1065 OHS4 19 0.223 0.413 0.232 - 1C1065OHS23 20 0.123 0.581 0.433 - 1C1065OHS12 21 0.164 0.855 0.431 - 1C1065 OHS3 22 0.162 0.306 0.434 - 1C1065 OHS2 23 -0.035 0.860 0.232 - 1C1065OHS41 24 0.379 0.134 0.433 - 1C1065OHS34 25 0.420 0.408 0.431 - 1C1065 OHS1 26 -0.095 0.753 0.434 - 1C1065 HO2 27 0.015 0.940 0.233 - 1C1065 HO41 28 0.410 0.129 0.527 - 1C1065 HO34 29 0.400 0.434 0.522 - 1C1065 HO3 30 0.137 0.264 0.519 - 1C1065 HO4 31 0.272 0.497 0.233 - 1C1065 HO23 32 0.150 0.576 0.527 - 1C1065 HO12 33 0.136 0.880 0.522 - 1C1065 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1065.itp b/package/ClayCode/data/data/UCS/CD11/C1065.itp deleted file mode 100644 index 580ebce2..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1065.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1065 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1065 ST1 1 2.100000 28.090000 - 2 at 1 C1065 AT2 2 1.575000 26.980000 - 3 st 1 C1065 ST3 3 2.100000 28.090000 - 4 st 1 C1065 ST4 4 2.100000 28.090000 - 5 obos 1 C1065 OBO11 5 -1.188078 16.000000 - 6 obos 1 C1065 OBO44 6 -1.188078 16.000000 - 7 ob 1 C1065 OB14 7 -1.057278 16.000000 - 8 obts 1 C1065 OBT12 8 -1.176077 16.000000 - 9 ob 1 C1065 OB43 9 -1.057278 16.000000 - 10 obos 1 C1065 OBO6 10 -1.188078 16.000000 - 11 obts 1 C1065 OBT22 11 -1.176077 16.000000 - 12 obts 1 C1065 OBT23 12 -1.176077 16.000000 - 13 ob 1 C1065 OB9 13 -1.057278 16.000000 - 14 obts 1 C1065 OBT21 14 -1.176077 16.000000 - 15 ao 1 C1065 AO3 15 1.575000 26.980000 - 16 fe2 1 C1065 FE24 16 1.360000 55.850000 - 17 ao 1 C1065 AO1 17 1.575000 26.980000 - 18 fe2 1 C1065 FE22 18 1.360000 55.850000 - 19 ohs 1 C1065 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1065 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1065 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1065 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1065 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1065 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1065 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1065 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1065 HO2 27 0.425000 1.008000 - 28 ho 1 C1065 HO41 28 0.425000 1.008000 - 29 ho 1 C1065 HO34 29 0.425000 1.008000 - 30 ho 1 C1065 HO3 30 0.425000 1.008000 - 31 ho 1 C1065 HO4 31 0.425000 1.008000 - 32 ho 1 C1065 HO23 32 0.425000 1.008000 - 33 ho 1 C1065 HO12 33 0.425000 1.008000 - 34 ho 1 C1065 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1066.gro b/package/ClayCode/data/data/UCS/CD11/C1066.gro deleted file mode 100644 index 5ca887c0..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1066.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1066 - 34 - 1C1066 ST1 1 0.237 0.749 0.065 - 1C1066 AT2 2 -0.015 0.594 0.067 - 1C1066 ST3 3 -0.022 0.301 0.065 - 1C1066 ST4 4 0.244 0.147 0.067 - 1C1066OBO11 5 0.225 0.751 0.226 - 1C1066OBO44 6 0.255 0.135 0.227 - 1C1066 OB14 7 0.258 0.000 0.000 - 1C1066OBT12 8 -0.156 0.651 0.021 - 1C1066 OB43 9 0.360 0.236 0.001 - 1C1066 OBO6 10 0.480 0.304 0.226 - 1C1066OBT22 11 -0.005 0.582 0.227 - 1C1066OBT23 12 0.002 0.447 0.000 - 1C1066 OB9 13 0.100 0.204 0.021 - 1C1066OBT21 14 0.104 0.683 0.001 - 1C1066 AO3 15 0.061 0.433 0.332 - 1C1066 FE24 16 0.321 0.283 0.332 - 1C1066 AO1 17 0.320 0.880 0.332 - 1C1066 MGO2 18 0.064 0.730 0.332 - 1C1066 OHS4 19 0.223 0.413 0.232 - 1C1066OHS23 20 0.123 0.581 0.433 - 1C1066OHS12 21 0.164 0.855 0.431 - 1C1066 OHS3 22 0.162 0.306 0.434 - 1C1066 OHS2 23 -0.035 0.860 0.232 - 1C1066OHS41 24 0.379 0.134 0.433 - 1C1066OHS34 25 0.420 0.408 0.431 - 1C1066 OHS1 26 -0.095 0.753 0.434 - 1C1066 HO2 27 0.015 0.940 0.233 - 1C1066 HO41 28 0.410 0.129 0.527 - 1C1066 HO34 29 0.400 0.434 0.522 - 1C1066 HO3 30 0.137 0.264 0.519 - 1C1066 HO4 31 0.272 0.497 0.233 - 1C1066 HO23 32 0.150 0.576 0.527 - 1C1066 HO12 33 0.136 0.880 0.522 - 1C1066 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1066.itp b/package/ClayCode/data/data/UCS/CD11/C1066.itp deleted file mode 100644 index 1307d8e5..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1066.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1066 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1066 ST1 1 2.100000 28.090000 - 2 at 1 C1066 AT2 2 1.575000 26.980000 - 3 st 1 C1066 ST3 3 2.100000 28.090000 - 4 st 1 C1066 ST4 4 2.100000 28.090000 - 5 obos 1 C1066 OBO11 5 -1.188078 16.000000 - 6 obos 1 C1066 OBO44 6 -1.188078 16.000000 - 7 ob 1 C1066 OB14 7 -1.057278 16.000000 - 8 obts 1 C1066 OBT12 8 -1.176077 16.000000 - 9 ob 1 C1066 OB43 9 -1.057278 16.000000 - 10 obos 1 C1066 OBO6 10 -1.188078 16.000000 - 11 obts 1 C1066 OBT22 11 -1.176077 16.000000 - 12 obts 1 C1066 OBT23 12 -1.176077 16.000000 - 13 ob 1 C1066 OB9 13 -1.057278 16.000000 - 14 obts 1 C1066 OBT21 14 -1.176077 16.000000 - 15 ao 1 C1066 AO3 15 1.575000 26.980000 - 16 fe2 1 C1066 FE24 16 1.360000 55.850000 - 17 ao 1 C1066 AO1 17 1.575000 26.980000 - 18 mgo 1 C1066 MGO2 18 1.360000 24.310000 - 19 ohs 1 C1066 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1066 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1066 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1066 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1066 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1066 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1066 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1066 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1066 HO2 27 0.425000 1.008000 - 28 ho 1 C1066 HO41 28 0.425000 1.008000 - 29 ho 1 C1066 HO34 29 0.425000 1.008000 - 30 ho 1 C1066 HO3 30 0.425000 1.008000 - 31 ho 1 C1066 HO4 31 0.425000 1.008000 - 32 ho 1 C1066 HO23 32 0.425000 1.008000 - 33 ho 1 C1066 HO12 33 0.425000 1.008000 - 34 ho 1 C1066 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1067.gro b/package/ClayCode/data/data/UCS/CD11/C1067.gro deleted file mode 100644 index 3ec94cbc..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1067.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1067 - 34 - 1C1067 ST1 1 0.237 0.749 0.065 - 1C1067 AT2 2 -0.015 0.594 0.067 - 1C1067 ST3 3 -0.022 0.301 0.065 - 1C1067 ST4 4 0.244 0.147 0.067 - 1C1067OBO11 5 0.225 0.751 0.226 - 1C1067OBO44 6 0.255 0.135 0.227 - 1C1067 OB14 7 0.258 0.000 0.000 - 1C1067OBT12 8 -0.156 0.651 0.021 - 1C1067 OB43 9 0.360 0.236 0.001 - 1C1067 OBO6 10 0.480 0.304 0.226 - 1C1067OBT22 11 -0.005 0.582 0.227 - 1C1067OBT23 12 0.002 0.447 0.000 - 1C1067 OB9 13 0.100 0.204 0.021 - 1C1067OBT21 14 0.104 0.683 0.001 - 1C1067 AO3 15 0.061 0.433 0.332 - 1C1067 MGO4 16 0.321 0.283 0.332 - 1C1067 AO1 17 0.320 0.880 0.332 - 1C1067 FE22 18 0.064 0.730 0.332 - 1C1067 OHS4 19 0.223 0.413 0.232 - 1C1067OHS23 20 0.123 0.581 0.433 - 1C1067OHS12 21 0.164 0.855 0.431 - 1C1067 OHS3 22 0.162 0.306 0.434 - 1C1067 OHS2 23 -0.035 0.860 0.232 - 1C1067OHS41 24 0.379 0.134 0.433 - 1C1067OHS34 25 0.420 0.408 0.431 - 1C1067 OHS1 26 -0.095 0.753 0.434 - 1C1067 HO2 27 0.015 0.940 0.233 - 1C1067 HO41 28 0.410 0.129 0.527 - 1C1067 HO34 29 0.400 0.434 0.522 - 1C1067 HO3 30 0.137 0.264 0.519 - 1C1067 HO4 31 0.272 0.497 0.233 - 1C1067 HO23 32 0.150 0.576 0.527 - 1C1067 HO12 33 0.136 0.880 0.522 - 1C1067 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1067.itp b/package/ClayCode/data/data/UCS/CD11/C1067.itp deleted file mode 100644 index de9ba3b5..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1067.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1067 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1067 ST1 1 2.100000 28.090000 - 2 at 1 C1067 AT2 2 1.575000 26.980000 - 3 st 1 C1067 ST3 3 2.100000 28.090000 - 4 st 1 C1067 ST4 4 2.100000 28.090000 - 5 obos 1 C1067 OBO11 5 -1.188078 16.000000 - 6 obos 1 C1067 OBO44 6 -1.188078 16.000000 - 7 ob 1 C1067 OB14 7 -1.057278 16.000000 - 8 obts 1 C1067 OBT12 8 -1.176077 16.000000 - 9 ob 1 C1067 OB43 9 -1.057278 16.000000 - 10 obos 1 C1067 OBO6 10 -1.188078 16.000000 - 11 obts 1 C1067 OBT22 11 -1.176077 16.000000 - 12 obts 1 C1067 OBT23 12 -1.176077 16.000000 - 13 ob 1 C1067 OB9 13 -1.057278 16.000000 - 14 obts 1 C1067 OBT21 14 -1.176077 16.000000 - 15 ao 1 C1067 AO3 15 1.575000 26.980000 - 16 mgo 1 C1067 MGO4 16 1.360000 24.310000 - 17 ao 1 C1067 AO1 17 1.575000 26.980000 - 18 fe2 1 C1067 FE22 18 1.360000 55.850000 - 19 ohs 1 C1067 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1067 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1067 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1067 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1067 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1067 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1067 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1067 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1067 HO2 27 0.425000 1.008000 - 28 ho 1 C1067 HO41 28 0.425000 1.008000 - 29 ho 1 C1067 HO34 29 0.425000 1.008000 - 30 ho 1 C1067 HO3 30 0.425000 1.008000 - 31 ho 1 C1067 HO4 31 0.425000 1.008000 - 32 ho 1 C1067 HO23 32 0.425000 1.008000 - 33 ho 1 C1067 HO12 33 0.425000 1.008000 - 34 ho 1 C1067 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1068.gro b/package/ClayCode/data/data/UCS/CD11/C1068.gro deleted file mode 100644 index 8f3eacc9..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1068.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1068 - 34 - 1C1068 ST1 1 0.237 0.749 0.065 - 1C1068 AT2 2 -0.015 0.594 0.067 - 1C1068 ST3 3 -0.022 0.301 0.065 - 1C1068 ST4 4 0.244 0.147 0.067 - 1C1068OBO11 5 0.225 0.751 0.226 - 1C1068OBO44 6 0.255 0.135 0.227 - 1C1068 OB14 7 0.258 0.000 0.000 - 1C1068OBT12 8 -0.156 0.651 0.021 - 1C1068 OB43 9 0.360 0.236 0.001 - 1C1068 OBO6 10 0.480 0.304 0.226 - 1C1068OBT22 11 -0.005 0.582 0.227 - 1C1068OBT23 12 0.002 0.447 0.000 - 1C1068 OB9 13 0.100 0.204 0.021 - 1C1068OBT21 14 0.104 0.683 0.001 - 1C1068 AO3 15 0.061 0.433 0.332 - 1C1068 MGO4 16 0.321 0.283 0.332 - 1C1068 AO1 17 0.320 0.880 0.332 - 1C1068 MGO2 18 0.064 0.730 0.332 - 1C1068 OHS4 19 0.223 0.413 0.232 - 1C1068OHS23 20 0.123 0.581 0.433 - 1C1068OHS12 21 0.164 0.855 0.431 - 1C1068 OHS3 22 0.162 0.306 0.434 - 1C1068 OHS2 23 -0.035 0.860 0.232 - 1C1068OHS41 24 0.379 0.134 0.433 - 1C1068OHS34 25 0.420 0.408 0.431 - 1C1068 OHS1 26 -0.095 0.753 0.434 - 1C1068 HO2 27 0.015 0.940 0.233 - 1C1068 HO41 28 0.410 0.129 0.527 - 1C1068 HO34 29 0.400 0.434 0.522 - 1C1068 HO3 30 0.137 0.264 0.519 - 1C1068 HO4 31 0.272 0.497 0.233 - 1C1068 HO23 32 0.150 0.576 0.527 - 1C1068 HO12 33 0.136 0.880 0.522 - 1C1068 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1068.itp b/package/ClayCode/data/data/UCS/CD11/C1068.itp deleted file mode 100644 index df2f51ab..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1068.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1068 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1068 ST1 1 2.100000 28.090000 - 2 at 1 C1068 AT2 2 1.575000 26.980000 - 3 st 1 C1068 ST3 3 2.100000 28.090000 - 4 st 1 C1068 ST4 4 2.100000 28.090000 - 5 obos 1 C1068 OBO11 5 -1.188078 16.000000 - 6 obos 1 C1068 OBO44 6 -1.188078 16.000000 - 7 ob 1 C1068 OB14 7 -1.057278 16.000000 - 8 obts 1 C1068 OBT12 8 -1.176077 16.000000 - 9 ob 1 C1068 OB43 9 -1.057278 16.000000 - 10 obos 1 C1068 OBO6 10 -1.188078 16.000000 - 11 obts 1 C1068 OBT22 11 -1.176077 16.000000 - 12 obts 1 C1068 OBT23 12 -1.176077 16.000000 - 13 ob 1 C1068 OB9 13 -1.057278 16.000000 - 14 obts 1 C1068 OBT21 14 -1.176077 16.000000 - 15 ao 1 C1068 AO3 15 1.575000 26.980000 - 16 mgo 1 C1068 MGO4 16 1.360000 24.310000 - 17 ao 1 C1068 AO1 17 1.575000 26.980000 - 18 mgo 1 C1068 MGO2 18 1.360000 24.310000 - 19 ohs 1 C1068 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1068 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1068 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1068 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1068 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1068 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1068 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1068 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1068 HO2 27 0.425000 1.008000 - 28 ho 1 C1068 HO41 28 0.425000 1.008000 - 29 ho 1 C1068 HO34 29 0.425000 1.008000 - 30 ho 1 C1068 HO3 30 0.425000 1.008000 - 31 ho 1 C1068 HO4 31 0.425000 1.008000 - 32 ho 1 C1068 HO23 32 0.425000 1.008000 - 33 ho 1 C1068 HO12 33 0.425000 1.008000 - 34 ho 1 C1068 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1069.gro b/package/ClayCode/data/data/UCS/CD11/C1069.gro deleted file mode 100644 index b94bdf04..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1069.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1069 - 34 - 1C1069 ST1 1 0.237 0.749 0.065 - 1C1069 FET2 2 -0.015 0.594 0.067 - 1C1069 ST3 3 -0.022 0.301 0.065 - 1C1069 AT4 4 0.244 0.147 0.067 - 1C1069 OB11 5 0.225 0.751 0.226 - 1C1069OBT44 6 0.255 0.135 0.227 - 1C1069OBT14 7 0.258 0.000 0.000 - 1C1069OBT12 8 -0.156 0.651 0.021 - 1C1069OBT43 9 0.360 0.236 0.001 - 1C1069 OB6 10 0.480 0.304 0.226 - 1C1069OBT22 11 -0.005 0.582 0.227 - 1C1069OBT23 12 0.002 0.447 0.000 - 1C1069 OBT9 13 0.100 0.204 0.021 - 1C1069OBT21 14 0.104 0.683 0.001 - 1C1069 AO3 15 0.061 0.433 0.332 - 1C1069 FEO4 16 0.321 0.283 0.332 - 1C1069 AO1 17 0.320 0.880 0.332 - 1C1069 AO2 18 0.064 0.730 0.332 - 1C1069 OH4 19 0.223 0.413 0.232 - 1C1069 OH23 20 0.123 0.581 0.433 - 1C1069 OH12 21 0.164 0.855 0.431 - 1C1069 OH3 22 0.162 0.306 0.434 - 1C1069 OH2 23 -0.035 0.860 0.232 - 1C1069 OH41 24 0.379 0.134 0.433 - 1C1069 OH34 25 0.420 0.408 0.431 - 1C1069 OH1 26 -0.095 0.753 0.434 - 1C1069 HO2 27 0.015 0.940 0.233 - 1C1069 HO41 28 0.410 0.129 0.527 - 1C1069 HO34 29 0.400 0.434 0.522 - 1C1069 HO3 30 0.137 0.264 0.519 - 1C1069 HO4 31 0.272 0.497 0.233 - 1C1069 HO23 32 0.150 0.576 0.527 - 1C1069 HO12 33 0.136 0.880 0.522 - 1C1069 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1069.itp b/package/ClayCode/data/data/UCS/CD11/C1069.itp deleted file mode 100644 index 750e7e28..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1069.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1069 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1069 ST1 1 2.100000 28.090000 - 2 fet 1 C1069 FET2 2 1.575000 55.850000 - 3 st 1 C1069 ST3 3 2.100000 28.090000 - 4 at 1 C1069 AT4 4 1.575000 26.980000 - 5 ob 1 C1069 OB11 5 -1.049978 16.000000 - 6 obts 1 C1069 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1069 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1069 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1069 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1069 OB6 10 -1.049978 16.000000 - 11 obts 1 C1069 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1069 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1069 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1069 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1069 AO3 15 1.575001 26.980000 - 16 feo 1 C1069 FEO4 16 1.575001 55.850000 - 17 ao 1 C1069 AO1 17 1.575001 26.980000 - 18 ao 1 C1069 AO2 18 1.575001 26.980000 - 19 oh 1 C1069 OH4 19 -0.949978 16.000000 - 20 oh 1 C1069 OH23 20 -0.949978 16.000000 - 21 oh 1 C1069 OH12 21 -0.949978 16.000000 - 22 oh 1 C1069 OH3 22 -0.949978 16.000000 - 23 oh 1 C1069 OH2 23 -0.949978 16.000000 - 24 oh 1 C1069 OH41 24 -0.949978 16.000000 - 25 oh 1 C1069 OH34 25 -0.949978 16.000000 - 26 oh 1 C1069 OH1 26 -0.949978 16.000000 - 27 ho 1 C1069 HO2 27 0.425000 1.008000 - 28 ho 1 C1069 HO41 28 0.425000 1.008000 - 29 ho 1 C1069 HO34 29 0.425000 1.008000 - 30 ho 1 C1069 HO3 30 0.425000 1.008000 - 31 ho 1 C1069 HO4 31 0.425000 1.008000 - 32 ho 1 C1069 HO23 32 0.425000 1.008000 - 33 ho 1 C1069 HO12 33 0.425000 1.008000 - 34 ho 1 C1069 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1070.gro b/package/ClayCode/data/data/UCS/CD11/C1070.gro deleted file mode 100644 index fb447768..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1070.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1070 - 34 - 1C1070 ST1 1 0.237 0.749 0.065 - 1C1070 FET2 2 -0.015 0.594 0.067 - 1C1070 ST3 3 -0.022 0.301 0.065 - 1C1070 AT4 4 0.244 0.147 0.067 - 1C1070 OB11 5 0.225 0.751 0.226 - 1C1070OBT44 6 0.255 0.135 0.227 - 1C1070OBT14 7 0.258 0.000 0.000 - 1C1070OBT12 8 -0.156 0.651 0.021 - 1C1070OBT43 9 0.360 0.236 0.001 - 1C1070 OB6 10 0.480 0.304 0.226 - 1C1070OBT22 11 -0.005 0.582 0.227 - 1C1070OBT23 12 0.002 0.447 0.000 - 1C1070 OBT9 13 0.100 0.204 0.021 - 1C1070OBT21 14 0.104 0.683 0.001 - 1C1070 AO3 15 0.061 0.433 0.332 - 1C1070 AO4 16 0.321 0.283 0.332 - 1C1070 AO1 17 0.320 0.880 0.332 - 1C1070 FEO2 18 0.064 0.730 0.332 - 1C1070 OH4 19 0.223 0.413 0.232 - 1C1070 OH23 20 0.123 0.581 0.433 - 1C1070 OH12 21 0.164 0.855 0.431 - 1C1070 OH3 22 0.162 0.306 0.434 - 1C1070 OH2 23 -0.035 0.860 0.232 - 1C1070 OH41 24 0.379 0.134 0.433 - 1C1070 OH34 25 0.420 0.408 0.431 - 1C1070 OH1 26 -0.095 0.753 0.434 - 1C1070 HO2 27 0.015 0.940 0.233 - 1C1070 HO41 28 0.410 0.129 0.527 - 1C1070 HO34 29 0.400 0.434 0.522 - 1C1070 HO3 30 0.137 0.264 0.519 - 1C1070 HO4 31 0.272 0.497 0.233 - 1C1070 HO23 32 0.150 0.576 0.527 - 1C1070 HO12 33 0.136 0.880 0.522 - 1C1070 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1070.itp b/package/ClayCode/data/data/UCS/CD11/C1070.itp deleted file mode 100644 index 65875666..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1070.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1070 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1070 ST1 1 2.100000 28.090000 - 2 fet 1 C1070 FET2 2 1.575000 55.850000 - 3 st 1 C1070 ST3 3 2.100000 28.090000 - 4 at 1 C1070 AT4 4 1.575000 26.980000 - 5 ob 1 C1070 OB11 5 -1.049978 16.000000 - 6 obts 1 C1070 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1070 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1070 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1070 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1070 OB6 10 -1.049978 16.000000 - 11 obts 1 C1070 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1070 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1070 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1070 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1070 AO3 15 1.575001 26.980000 - 16 ao 1 C1070 AO4 16 1.575001 26.980000 - 17 ao 1 C1070 AO1 17 1.575001 26.980000 - 18 feo 1 C1070 FEO2 18 1.575001 55.850000 - 19 oh 1 C1070 OH4 19 -0.949978 16.000000 - 20 oh 1 C1070 OH23 20 -0.949978 16.000000 - 21 oh 1 C1070 OH12 21 -0.949978 16.000000 - 22 oh 1 C1070 OH3 22 -0.949978 16.000000 - 23 oh 1 C1070 OH2 23 -0.949978 16.000000 - 24 oh 1 C1070 OH41 24 -0.949978 16.000000 - 25 oh 1 C1070 OH34 25 -0.949978 16.000000 - 26 oh 1 C1070 OH1 26 -0.949978 16.000000 - 27 ho 1 C1070 HO2 27 0.425000 1.008000 - 28 ho 1 C1070 HO41 28 0.425000 1.008000 - 29 ho 1 C1070 HO34 29 0.425000 1.008000 - 30 ho 1 C1070 HO3 30 0.425000 1.008000 - 31 ho 1 C1070 HO4 31 0.425000 1.008000 - 32 ho 1 C1070 HO23 32 0.425000 1.008000 - 33 ho 1 C1070 HO12 33 0.425000 1.008000 - 34 ho 1 C1070 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1071.gro b/package/ClayCode/data/data/UCS/CD11/C1071.gro deleted file mode 100644 index 97e2e993..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1071.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1071 - 34 - 1C1071 ST1 1 0.237 0.749 0.065 - 1C1071 FET2 2 -0.015 0.594 0.067 - 1C1071 ST3 3 -0.022 0.301 0.065 - 1C1071 AT4 4 0.244 0.147 0.067 - 1C1071 OB11 5 0.225 0.751 0.226 - 1C1071OBT44 6 0.255 0.135 0.227 - 1C1071OBT14 7 0.258 0.000 0.000 - 1C1071OBT12 8 -0.156 0.651 0.021 - 1C1071OBT43 9 0.360 0.236 0.001 - 1C1071 OBO6 10 0.480 0.304 0.226 - 1C1071OBT22 11 -0.005 0.582 0.227 - 1C1071OBT23 12 0.002 0.447 0.000 - 1C1071 OBT9 13 0.100 0.204 0.021 - 1C1071OBT21 14 0.104 0.683 0.001 - 1C1071 AO3 15 0.061 0.433 0.332 - 1C1071 FE24 16 0.321 0.283 0.332 - 1C1071 AO1 17 0.320 0.880 0.332 - 1C1071 AO2 18 0.064 0.730 0.332 - 1C1071 OHS4 19 0.223 0.413 0.232 - 1C1071 OH23 20 0.123 0.581 0.433 - 1C1071 OH12 21 0.164 0.855 0.431 - 1C1071 OHS3 22 0.162 0.306 0.434 - 1C1071 OH2 23 -0.035 0.860 0.232 - 1C1071OHS41 24 0.379 0.134 0.433 - 1C1071OHS34 25 0.420 0.408 0.431 - 1C1071 OH1 26 -0.095 0.753 0.434 - 1C1071 HO2 27 0.015 0.940 0.233 - 1C1071 HO41 28 0.410 0.129 0.527 - 1C1071 HO34 29 0.400 0.434 0.522 - 1C1071 HO3 30 0.137 0.264 0.519 - 1C1071 HO4 31 0.272 0.497 0.233 - 1C1071 HO23 32 0.150 0.576 0.527 - 1C1071 HO12 33 0.136 0.880 0.522 - 1C1071 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1071.itp b/package/ClayCode/data/data/UCS/CD11/C1071.itp deleted file mode 100644 index c474cb4e..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1071.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1071 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1071 ST1 1 2.100000 28.090000 - 2 fet 1 C1071 FET2 2 1.575000 55.850000 - 3 st 1 C1071 ST3 3 2.100000 28.090000 - 4 at 1 C1071 AT4 4 1.575000 26.980000 - 5 ob 1 C1071 OB11 5 -1.057255 16.000000 - 6 obts 1 C1071 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1071 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1071 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1071 OBT43 9 -1.176055 16.000000 - 10 obos 1 C1071 OBO6 10 -1.188057 16.000000 - 11 obts 1 C1071 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1071 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1071 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1071 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1071 AO3 15 1.575000 26.980000 - 16 fe2 1 C1071 FE24 16 1.360000 55.850000 - 17 ao 1 C1071 AO1 17 1.575000 26.980000 - 18 ao 1 C1071 AO2 18 1.575000 26.980000 - 19 ohs 1 C1071 OHS4 19 -1.088056 16.000000 - 20 oh 1 C1071 OH23 20 -0.957256 16.000000 - 21 oh 1 C1071 OH12 21 -0.957256 16.000000 - 22 ohs 1 C1071 OHS3 22 -1.088056 16.000000 - 23 oh 1 C1071 OH2 23 -0.957256 16.000000 - 24 ohs 1 C1071 OHS41 24 -1.088056 16.000000 - 25 ohs 1 C1071 OHS34 25 -1.088056 16.000000 - 26 oh 1 C1071 OH1 26 -0.957256 16.000000 - 27 ho 1 C1071 HO2 27 0.425000 1.008000 - 28 ho 1 C1071 HO41 28 0.425000 1.008000 - 29 ho 1 C1071 HO34 29 0.425000 1.008000 - 30 ho 1 C1071 HO3 30 0.425000 1.008000 - 31 ho 1 C1071 HO4 31 0.425000 1.008000 - 32 ho 1 C1071 HO23 32 0.425000 1.008000 - 33 ho 1 C1071 HO12 33 0.425000 1.008000 - 34 ho 1 C1071 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1072.gro b/package/ClayCode/data/data/UCS/CD11/C1072.gro deleted file mode 100644 index 08b0d2a8..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1072.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1072 - 34 - 1C1072 ST1 1 0.237 0.749 0.065 - 1C1072 FET2 2 -0.015 0.594 0.067 - 1C1072 ST3 3 -0.022 0.301 0.065 - 1C1072 AT4 4 0.244 0.147 0.067 - 1C1072OBO11 5 0.225 0.751 0.226 - 1C1072OBT44 6 0.255 0.135 0.227 - 1C1072OBT14 7 0.258 0.000 0.000 - 1C1072OBT12 8 -0.156 0.651 0.021 - 1C1072OBT43 9 0.360 0.236 0.001 - 1C1072 OB6 10 0.480 0.304 0.226 - 1C1072OBT22 11 -0.005 0.582 0.227 - 1C1072OBT23 12 0.002 0.447 0.000 - 1C1072 OBT9 13 0.100 0.204 0.021 - 1C1072OBT21 14 0.104 0.683 0.001 - 1C1072 AO3 15 0.061 0.433 0.332 - 1C1072 AO4 16 0.321 0.283 0.332 - 1C1072 AO1 17 0.320 0.880 0.332 - 1C1072 FE22 18 0.064 0.730 0.332 - 1C1072 OH4 19 0.223 0.413 0.232 - 1C1072OHS23 20 0.123 0.581 0.433 - 1C1072OHS12 21 0.164 0.855 0.431 - 1C1072 OH3 22 0.162 0.306 0.434 - 1C1072 OHS2 23 -0.035 0.860 0.232 - 1C1072 OH41 24 0.379 0.134 0.433 - 1C1072 OH34 25 0.420 0.408 0.431 - 1C1072 OHS1 26 -0.095 0.753 0.434 - 1C1072 HO2 27 0.015 0.940 0.233 - 1C1072 HO41 28 0.410 0.129 0.527 - 1C1072 HO34 29 0.400 0.434 0.522 - 1C1072 HO3 30 0.137 0.264 0.519 - 1C1072 HO4 31 0.272 0.497 0.233 - 1C1072 HO23 32 0.150 0.576 0.527 - 1C1072 HO12 33 0.136 0.880 0.522 - 1C1072 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1072.itp b/package/ClayCode/data/data/UCS/CD11/C1072.itp deleted file mode 100644 index 69ffe571..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1072.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1072 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1072 ST1 1 2.100000 28.090000 - 2 fet 1 C1072 FET2 2 1.575000 55.850000 - 3 st 1 C1072 ST3 3 2.100000 28.090000 - 4 at 1 C1072 AT4 4 1.575000 26.980000 - 5 obos 1 C1072 OBO11 5 -1.188057 16.000000 - 6 obts 1 C1072 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1072 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1072 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1072 OBT43 9 -1.176055 16.000000 - 10 ob 1 C1072 OB6 10 -1.057255 16.000000 - 11 obts 1 C1072 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1072 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1072 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1072 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1072 AO3 15 1.575000 26.980000 - 16 ao 1 C1072 AO4 16 1.575000 26.980000 - 17 ao 1 C1072 AO1 17 1.575000 26.980000 - 18 fe2 1 C1072 FE22 18 1.360000 55.850000 - 19 oh 1 C1072 OH4 19 -0.957256 16.000000 - 20 ohs 1 C1072 OHS23 20 -1.088056 16.000000 - 21 ohs 1 C1072 OHS12 21 -1.088056 16.000000 - 22 oh 1 C1072 OH3 22 -0.957256 16.000000 - 23 ohs 1 C1072 OHS2 23 -1.088056 16.000000 - 24 oh 1 C1072 OH41 24 -0.957256 16.000000 - 25 oh 1 C1072 OH34 25 -0.957256 16.000000 - 26 ohs 1 C1072 OHS1 26 -1.088056 16.000000 - 27 ho 1 C1072 HO2 27 0.425000 1.008000 - 28 ho 1 C1072 HO41 28 0.425000 1.008000 - 29 ho 1 C1072 HO34 29 0.425000 1.008000 - 30 ho 1 C1072 HO3 30 0.425000 1.008000 - 31 ho 1 C1072 HO4 31 0.425000 1.008000 - 32 ho 1 C1072 HO23 32 0.425000 1.008000 - 33 ho 1 C1072 HO12 33 0.425000 1.008000 - 34 ho 1 C1072 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1073.gro b/package/ClayCode/data/data/UCS/CD11/C1073.gro deleted file mode 100644 index 60f8e0b3..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1073.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1073 - 34 - 1C1073 ST1 1 0.237 0.749 0.065 - 1C1073 FET2 2 -0.015 0.594 0.067 - 1C1073 ST3 3 -0.022 0.301 0.065 - 1C1073 AT4 4 0.244 0.147 0.067 - 1C1073 OB11 5 0.225 0.751 0.226 - 1C1073OBT44 6 0.255 0.135 0.227 - 1C1073OBT14 7 0.258 0.000 0.000 - 1C1073OBT12 8 -0.156 0.651 0.021 - 1C1073OBT43 9 0.360 0.236 0.001 - 1C1073 OBO6 10 0.480 0.304 0.226 - 1C1073OBT22 11 -0.005 0.582 0.227 - 1C1073OBT23 12 0.002 0.447 0.000 - 1C1073 OBT9 13 0.100 0.204 0.021 - 1C1073OBT21 14 0.104 0.683 0.001 - 1C1073 AO3 15 0.061 0.433 0.332 - 1C1073 MGO4 16 0.321 0.283 0.332 - 1C1073 AO1 17 0.320 0.880 0.332 - 1C1073 AO2 18 0.064 0.730 0.332 - 1C1073 OHS4 19 0.223 0.413 0.232 - 1C1073 OH23 20 0.123 0.581 0.433 - 1C1073 OH12 21 0.164 0.855 0.431 - 1C1073 OHS3 22 0.162 0.306 0.434 - 1C1073 OH2 23 -0.035 0.860 0.232 - 1C1073OHS41 24 0.379 0.134 0.433 - 1C1073OHS34 25 0.420 0.408 0.431 - 1C1073 OH1 26 -0.095 0.753 0.434 - 1C1073 HO2 27 0.015 0.940 0.233 - 1C1073 HO41 28 0.410 0.129 0.527 - 1C1073 HO34 29 0.400 0.434 0.522 - 1C1073 HO3 30 0.137 0.264 0.519 - 1C1073 HO4 31 0.272 0.497 0.233 - 1C1073 HO23 32 0.150 0.576 0.527 - 1C1073 HO12 33 0.136 0.880 0.522 - 1C1073 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1073.itp b/package/ClayCode/data/data/UCS/CD11/C1073.itp deleted file mode 100644 index 021a732e..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1073.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1073 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1073 ST1 1 2.100000 28.090000 - 2 fet 1 C1073 FET2 2 1.575000 55.850000 - 3 st 1 C1073 ST3 3 2.100000 28.090000 - 4 at 1 C1073 AT4 4 1.575000 26.980000 - 5 ob 1 C1073 OB11 5 -1.057255 16.000000 - 6 obts 1 C1073 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1073 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1073 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1073 OBT43 9 -1.176055 16.000000 - 10 obos 1 C1073 OBO6 10 -1.188057 16.000000 - 11 obts 1 C1073 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1073 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1073 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1073 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1073 AO3 15 1.575000 26.980000 - 16 mgo 1 C1073 MGO4 16 1.360000 24.310000 - 17 ao 1 C1073 AO1 17 1.575000 26.980000 - 18 ao 1 C1073 AO2 18 1.575000 26.980000 - 19 ohs 1 C1073 OHS4 19 -1.088056 16.000000 - 20 oh 1 C1073 OH23 20 -0.957256 16.000000 - 21 oh 1 C1073 OH12 21 -0.957256 16.000000 - 22 ohs 1 C1073 OHS3 22 -1.088056 16.000000 - 23 oh 1 C1073 OH2 23 -0.957256 16.000000 - 24 ohs 1 C1073 OHS41 24 -1.088056 16.000000 - 25 ohs 1 C1073 OHS34 25 -1.088056 16.000000 - 26 oh 1 C1073 OH1 26 -0.957256 16.000000 - 27 ho 1 C1073 HO2 27 0.425000 1.008000 - 28 ho 1 C1073 HO41 28 0.425000 1.008000 - 29 ho 1 C1073 HO34 29 0.425000 1.008000 - 30 ho 1 C1073 HO3 30 0.425000 1.008000 - 31 ho 1 C1073 HO4 31 0.425000 1.008000 - 32 ho 1 C1073 HO23 32 0.425000 1.008000 - 33 ho 1 C1073 HO12 33 0.425000 1.008000 - 34 ho 1 C1073 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1074.gro b/package/ClayCode/data/data/UCS/CD11/C1074.gro deleted file mode 100644 index b26a68db..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1074.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1074 - 34 - 1C1074 ST1 1 0.237 0.749 0.065 - 1C1074 FET2 2 -0.015 0.594 0.067 - 1C1074 ST3 3 -0.022 0.301 0.065 - 1C1074 AT4 4 0.244 0.147 0.067 - 1C1074OBO11 5 0.225 0.751 0.226 - 1C1074OBT44 6 0.255 0.135 0.227 - 1C1074OBT14 7 0.258 0.000 0.000 - 1C1074OBT12 8 -0.156 0.651 0.021 - 1C1074OBT43 9 0.360 0.236 0.001 - 1C1074 OB6 10 0.480 0.304 0.226 - 1C1074OBT22 11 -0.005 0.582 0.227 - 1C1074OBT23 12 0.002 0.447 0.000 - 1C1074 OBT9 13 0.100 0.204 0.021 - 1C1074OBT21 14 0.104 0.683 0.001 - 1C1074 AO3 15 0.061 0.433 0.332 - 1C1074 AO4 16 0.321 0.283 0.332 - 1C1074 AO1 17 0.320 0.880 0.332 - 1C1074 MGO2 18 0.064 0.730 0.332 - 1C1074 OH4 19 0.223 0.413 0.232 - 1C1074OHS23 20 0.123 0.581 0.433 - 1C1074OHS12 21 0.164 0.855 0.431 - 1C1074 OH3 22 0.162 0.306 0.434 - 1C1074 OHS2 23 -0.035 0.860 0.232 - 1C1074 OH41 24 0.379 0.134 0.433 - 1C1074 OH34 25 0.420 0.408 0.431 - 1C1074 OHS1 26 -0.095 0.753 0.434 - 1C1074 HO2 27 0.015 0.940 0.233 - 1C1074 HO41 28 0.410 0.129 0.527 - 1C1074 HO34 29 0.400 0.434 0.522 - 1C1074 HO3 30 0.137 0.264 0.519 - 1C1074 HO4 31 0.272 0.497 0.233 - 1C1074 HO23 32 0.150 0.576 0.527 - 1C1074 HO12 33 0.136 0.880 0.522 - 1C1074 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1074.itp b/package/ClayCode/data/data/UCS/CD11/C1074.itp deleted file mode 100644 index 02cf19fc..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1074.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1074 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1074 ST1 1 2.100000 28.090000 - 2 fet 1 C1074 FET2 2 1.575000 55.850000 - 3 st 1 C1074 ST3 3 2.100000 28.090000 - 4 at 1 C1074 AT4 4 1.575000 26.980000 - 5 obos 1 C1074 OBO11 5 -1.188057 16.000000 - 6 obts 1 C1074 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1074 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1074 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1074 OBT43 9 -1.176055 16.000000 - 10 ob 1 C1074 OB6 10 -1.057255 16.000000 - 11 obts 1 C1074 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1074 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1074 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1074 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1074 AO3 15 1.575000 26.980000 - 16 ao 1 C1074 AO4 16 1.575000 26.980000 - 17 ao 1 C1074 AO1 17 1.575000 26.980000 - 18 mgo 1 C1074 MGO2 18 1.360000 24.310000 - 19 oh 1 C1074 OH4 19 -0.957256 16.000000 - 20 ohs 1 C1074 OHS23 20 -1.088056 16.000000 - 21 ohs 1 C1074 OHS12 21 -1.088056 16.000000 - 22 oh 1 C1074 OH3 22 -0.957256 16.000000 - 23 ohs 1 C1074 OHS2 23 -1.088056 16.000000 - 24 oh 1 C1074 OH41 24 -0.957256 16.000000 - 25 oh 1 C1074 OH34 25 -0.957256 16.000000 - 26 ohs 1 C1074 OHS1 26 -1.088056 16.000000 - 27 ho 1 C1074 HO2 27 0.425000 1.008000 - 28 ho 1 C1074 HO41 28 0.425000 1.008000 - 29 ho 1 C1074 HO34 29 0.425000 1.008000 - 30 ho 1 C1074 HO3 30 0.425000 1.008000 - 31 ho 1 C1074 HO4 31 0.425000 1.008000 - 32 ho 1 C1074 HO23 32 0.425000 1.008000 - 33 ho 1 C1074 HO12 33 0.425000 1.008000 - 34 ho 1 C1074 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1075.gro b/package/ClayCode/data/data/UCS/CD11/C1075.gro deleted file mode 100644 index 493c5647..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1075.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1075 - 34 - 1C1075 ST1 1 0.237 0.749 0.065 - 1C1075 ST2 2 -0.015 0.594 0.067 - 1C1075 ST3 3 -0.022 0.301 0.065 - 1C1075 AT4 4 0.244 0.147 0.067 - 1C1075 OB11 5 0.225 0.751 0.226 - 1C1075OBT44 6 0.255 0.135 0.227 - 1C1075OBT14 7 0.258 0.000 0.000 - 1C1075 OB12 8 -0.156 0.651 0.021 - 1C1075OBT43 9 0.360 0.236 0.001 - 1C1075 OB6 10 0.480 0.304 0.226 - 1C1075 OB22 11 -0.005 0.582 0.227 - 1C1075 OB23 12 0.002 0.447 0.000 - 1C1075 OBT9 13 0.100 0.204 0.021 - 1C1075 OB21 14 0.104 0.683 0.001 - 1C1075 AO3 15 0.061 0.433 0.332 - 1C1075 FEO4 16 0.321 0.283 0.332 - 1C1075 AO1 17 0.320 0.880 0.332 - 1C1075 FEO2 18 0.064 0.730 0.332 - 1C1075 OH4 19 0.223 0.413 0.232 - 1C1075 OH23 20 0.123 0.581 0.433 - 1C1075 OH12 21 0.164 0.855 0.431 - 1C1075 OH3 22 0.162 0.306 0.434 - 1C1075 OH2 23 -0.035 0.860 0.232 - 1C1075 OH41 24 0.379 0.134 0.433 - 1C1075 OH34 25 0.420 0.408 0.431 - 1C1075 OH1 26 -0.095 0.753 0.434 - 1C1075 HO2 27 0.015 0.940 0.233 - 1C1075 HO41 28 0.410 0.129 0.527 - 1C1075 HO34 29 0.400 0.434 0.522 - 1C1075 HO3 30 0.137 0.264 0.519 - 1C1075 HO4 31 0.272 0.497 0.233 - 1C1075 HO23 32 0.150 0.576 0.527 - 1C1075 HO12 33 0.136 0.880 0.522 - 1C1075 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1075.itp b/package/ClayCode/data/data/UCS/CD11/C1075.itp deleted file mode 100644 index be5c7bf6..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1075.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1075 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1075 ST1 1 2.100000 28.090000 - 2 st 1 C1075 ST2 2 2.100000 28.090000 - 3 st 1 C1075 ST3 3 2.100000 28.090000 - 4 at 1 C1075 AT4 4 1.575002 26.980000 - 5 ob 1 C1075 OB11 5 -1.049989 16.000000 - 6 obts 1 C1075 OBT44 6 -1.168789 16.000000 - 7 obts 1 C1075 OBT14 7 -1.168789 16.000000 - 8 ob 1 C1075 OB12 8 -1.049989 16.000000 - 9 obts 1 C1075 OBT43 9 -1.168789 16.000000 - 10 ob 1 C1075 OB6 10 -1.049989 16.000000 - 11 ob 1 C1075 OB22 11 -1.049989 16.000000 - 12 ob 1 C1075 OB23 12 -1.049989 16.000000 - 13 obts 1 C1075 OBT9 13 -1.168789 16.000000 - 14 ob 1 C1075 OB21 14 -1.049989 16.000000 - 15 ao 1 C1075 AO3 15 1.575000 26.980000 - 16 feo 1 C1075 FEO4 16 1.575000 55.850000 - 17 ao 1 C1075 AO1 17 1.575000 26.980000 - 18 feo 1 C1075 FEO2 18 1.575000 55.850000 - 19 oh 1 C1075 OH4 19 -0.949989 16.000000 - 20 oh 1 C1075 OH23 20 -0.949989 16.000000 - 21 oh 1 C1075 OH12 21 -0.949989 16.000000 - 22 oh 1 C1075 OH3 22 -0.949989 16.000000 - 23 oh 1 C1075 OH2 23 -0.949989 16.000000 - 24 oh 1 C1075 OH41 24 -0.949989 16.000000 - 25 oh 1 C1075 OH34 25 -0.949989 16.000000 - 26 oh 1 C1075 OH1 26 -0.949989 16.000000 - 27 ho 1 C1075 HO2 27 0.425000 1.008000 - 28 ho 1 C1075 HO41 28 0.425000 1.008000 - 29 ho 1 C1075 HO34 29 0.425000 1.008000 - 30 ho 1 C1075 HO3 30 0.425000 1.008000 - 31 ho 1 C1075 HO4 31 0.425000 1.008000 - 32 ho 1 C1075 HO23 32 0.425000 1.008000 - 33 ho 1 C1075 HO12 33 0.425000 1.008000 - 34 ho 1 C1075 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1076.gro b/package/ClayCode/data/data/UCS/CD11/C1076.gro deleted file mode 100644 index 2b66ce4c..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1076.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1076 - 34 - 1C1076 ST1 1 0.237 0.749 0.065 - 1C1076 ST2 2 -0.015 0.594 0.067 - 1C1076 ST3 3 -0.022 0.301 0.065 - 1C1076 AT4 4 0.244 0.147 0.067 - 1C1076OBO11 5 0.225 0.751 0.226 - 1C1076OBT44 6 0.255 0.135 0.227 - 1C1076OBT14 7 0.258 0.000 0.000 - 1C1076 OB12 8 -0.156 0.651 0.021 - 1C1076OBT43 9 0.360 0.236 0.001 - 1C1076 OB6 10 0.480 0.304 0.226 - 1C1076OBO22 11 -0.005 0.582 0.227 - 1C1076 OB23 12 0.002 0.447 0.000 - 1C1076 OBT9 13 0.100 0.204 0.021 - 1C1076 OB21 14 0.104 0.683 0.001 - 1C1076 AO3 15 0.061 0.433 0.332 - 1C1076 FEO4 16 0.321 0.283 0.332 - 1C1076 AO1 17 0.320 0.880 0.332 - 1C1076 FE22 18 0.064 0.730 0.332 - 1C1076 OH4 19 0.223 0.413 0.232 - 1C1076OHS23 20 0.123 0.581 0.433 - 1C1076OHS12 21 0.164 0.855 0.431 - 1C1076 OH3 22 0.162 0.306 0.434 - 1C1076 OHS2 23 -0.035 0.860 0.232 - 1C1076 OH41 24 0.379 0.134 0.433 - 1C1076 OH34 25 0.420 0.408 0.431 - 1C1076 OHS1 26 -0.095 0.753 0.434 - 1C1076 HO2 27 0.015 0.940 0.233 - 1C1076 HO41 28 0.410 0.129 0.527 - 1C1076 HO34 29 0.400 0.434 0.522 - 1C1076 HO3 30 0.137 0.264 0.519 - 1C1076 HO4 31 0.272 0.497 0.233 - 1C1076 HO23 32 0.150 0.576 0.527 - 1C1076 HO12 33 0.136 0.880 0.522 - 1C1076 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1076.itp b/package/ClayCode/data/data/UCS/CD11/C1076.itp deleted file mode 100644 index 25154f51..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1076.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1076 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1076 ST1 1 2.100000 28.090000 - 2 st 1 C1076 ST2 2 2.100000 28.090000 - 3 st 1 C1076 ST3 3 2.100000 28.090000 - 4 at 1 C1076 AT4 4 1.575000 26.980000 - 5 obos 1 C1076 OBO11 5 -1.180800 16.000000 - 6 obts 1 C1076 OBT44 6 -1.168800 16.000000 - 7 obts 1 C1076 OBT14 7 -1.168800 16.000000 - 8 ob 1 C1076 OB12 8 -1.050000 16.000000 - 9 obts 1 C1076 OBT43 9 -1.168800 16.000000 - 10 ob 1 C1076 OB6 10 -1.050000 16.000000 - 11 obos 1 C1076 OBO22 11 -1.180800 16.000000 - 12 ob 1 C1076 OB23 12 -1.050000 16.000000 - 13 obts 1 C1076 OBT9 13 -1.168800 16.000000 - 14 ob 1 C1076 OB21 14 -1.050000 16.000000 - 15 ao 1 C1076 AO3 15 1.575000 26.980000 - 16 feo 1 C1076 FEO4 16 1.575000 55.850000 - 17 ao 1 C1076 AO1 17 1.575000 26.980000 - 18 fe2 1 C1076 FE22 18 1.360000 55.850000 - 19 oh 1 C1076 OH4 19 -0.950000 16.000000 - 20 ohs 1 C1076 OHS23 20 -1.080800 16.000000 - 21 ohs 1 C1076 OHS12 21 -1.080800 16.000000 - 22 oh 1 C1076 OH3 22 -0.950000 16.000000 - 23 ohs 1 C1076 OHS2 23 -1.080800 16.000000 - 24 oh 1 C1076 OH41 24 -0.950000 16.000000 - 25 oh 1 C1076 OH34 25 -0.950000 16.000000 - 26 ohs 1 C1076 OHS1 26 -1.080800 16.000000 - 27 ho 1 C1076 HO2 27 0.425000 1.008000 - 28 ho 1 C1076 HO41 28 0.425000 1.008000 - 29 ho 1 C1076 HO34 29 0.425000 1.008000 - 30 ho 1 C1076 HO3 30 0.425000 1.008000 - 31 ho 1 C1076 HO4 31 0.425000 1.008000 - 32 ho 1 C1076 HO23 32 0.425000 1.008000 - 33 ho 1 C1076 HO12 33 0.425000 1.008000 - 34 ho 1 C1076 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1077.gro b/package/ClayCode/data/data/UCS/CD11/C1077.gro deleted file mode 100644 index a3cebc58..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1077.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1077 - 34 - 1C1077 ST1 1 0.237 0.749 0.065 - 1C1077 ST2 2 -0.015 0.594 0.067 - 1C1077 ST3 3 -0.022 0.301 0.065 - 1C1077 AT4 4 0.244 0.147 0.067 - 1C1077OBO11 5 0.225 0.751 0.226 - 1C1077OBT44 6 0.255 0.135 0.227 - 1C1077OBT14 7 0.258 0.000 0.000 - 1C1077 OB12 8 -0.156 0.651 0.021 - 1C1077OBT43 9 0.360 0.236 0.001 - 1C1077 OB6 10 0.480 0.304 0.226 - 1C1077OBO22 11 -0.005 0.582 0.227 - 1C1077 OB23 12 0.002 0.447 0.000 - 1C1077 OBT9 13 0.100 0.204 0.021 - 1C1077 OB21 14 0.104 0.683 0.001 - 1C1077 AO3 15 0.061 0.433 0.332 - 1C1077 FEO4 16 0.321 0.283 0.332 - 1C1077 AO1 17 0.320 0.880 0.332 - 1C1077 MGO2 18 0.064 0.730 0.332 - 1C1077 OH4 19 0.223 0.413 0.232 - 1C1077OHS23 20 0.123 0.581 0.433 - 1C1077OHS12 21 0.164 0.855 0.431 - 1C1077 OH3 22 0.162 0.306 0.434 - 1C1077 OHS2 23 -0.035 0.860 0.232 - 1C1077 OH41 24 0.379 0.134 0.433 - 1C1077 OH34 25 0.420 0.408 0.431 - 1C1077 OHS1 26 -0.095 0.753 0.434 - 1C1077 HO2 27 0.015 0.940 0.233 - 1C1077 HO41 28 0.410 0.129 0.527 - 1C1077 HO34 29 0.400 0.434 0.522 - 1C1077 HO3 30 0.137 0.264 0.519 - 1C1077 HO4 31 0.272 0.497 0.233 - 1C1077 HO23 32 0.150 0.576 0.527 - 1C1077 HO12 33 0.136 0.880 0.522 - 1C1077 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1077.itp b/package/ClayCode/data/data/UCS/CD11/C1077.itp deleted file mode 100644 index 74a619db..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1077.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1077 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1077 ST1 1 2.100000 28.090000 - 2 st 1 C1077 ST2 2 2.100000 28.090000 - 3 st 1 C1077 ST3 3 2.100000 28.090000 - 4 at 1 C1077 AT4 4 1.575000 26.980000 - 5 obos 1 C1077 OBO11 5 -1.180800 16.000000 - 6 obts 1 C1077 OBT44 6 -1.168800 16.000000 - 7 obts 1 C1077 OBT14 7 -1.168800 16.000000 - 8 ob 1 C1077 OB12 8 -1.050000 16.000000 - 9 obts 1 C1077 OBT43 9 -1.168800 16.000000 - 10 ob 1 C1077 OB6 10 -1.050000 16.000000 - 11 obos 1 C1077 OBO22 11 -1.180800 16.000000 - 12 ob 1 C1077 OB23 12 -1.050000 16.000000 - 13 obts 1 C1077 OBT9 13 -1.168800 16.000000 - 14 ob 1 C1077 OB21 14 -1.050000 16.000000 - 15 ao 1 C1077 AO3 15 1.575000 26.980000 - 16 feo 1 C1077 FEO4 16 1.575000 55.850000 - 17 ao 1 C1077 AO1 17 1.575000 26.980000 - 18 mgo 1 C1077 MGO2 18 1.360000 24.310000 - 19 oh 1 C1077 OH4 19 -0.950000 16.000000 - 20 ohs 1 C1077 OHS23 20 -1.080800 16.000000 - 21 ohs 1 C1077 OHS12 21 -1.080800 16.000000 - 22 oh 1 C1077 OH3 22 -0.950000 16.000000 - 23 ohs 1 C1077 OHS2 23 -1.080800 16.000000 - 24 oh 1 C1077 OH41 24 -0.950000 16.000000 - 25 oh 1 C1077 OH34 25 -0.950000 16.000000 - 26 ohs 1 C1077 OHS1 26 -1.080800 16.000000 - 27 ho 1 C1077 HO2 27 0.425000 1.008000 - 28 ho 1 C1077 HO41 28 0.425000 1.008000 - 29 ho 1 C1077 HO34 29 0.425000 1.008000 - 30 ho 1 C1077 HO3 30 0.425000 1.008000 - 31 ho 1 C1077 HO4 31 0.425000 1.008000 - 32 ho 1 C1077 HO23 32 0.425000 1.008000 - 33 ho 1 C1077 HO12 33 0.425000 1.008000 - 34 ho 1 C1077 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1078.gro b/package/ClayCode/data/data/UCS/CD11/C1078.gro deleted file mode 100644 index 341f068f..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1078.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1078 - 34 - 1C1078 ST1 1 0.237 0.749 0.065 - 1C1078 ST2 2 -0.015 0.594 0.067 - 1C1078 ST3 3 -0.022 0.301 0.065 - 1C1078 AT4 4 0.244 0.147 0.067 - 1C1078 OB11 5 0.225 0.751 0.226 - 1C1078OBT44 6 0.255 0.135 0.227 - 1C1078OBT14 7 0.258 0.000 0.000 - 1C1078 OB12 8 -0.156 0.651 0.021 - 1C1078OBT43 9 0.360 0.236 0.001 - 1C1078 OBO6 10 0.480 0.304 0.226 - 1C1078 OB22 11 -0.005 0.582 0.227 - 1C1078 OB23 12 0.002 0.447 0.000 - 1C1078 OBT9 13 0.100 0.204 0.021 - 1C1078 OB21 14 0.104 0.683 0.001 - 1C1078 AO3 15 0.061 0.433 0.332 - 1C1078 FE24 16 0.321 0.283 0.332 - 1C1078 AO1 17 0.320 0.880 0.332 - 1C1078 FEO2 18 0.064 0.730 0.332 - 1C1078 OHS4 19 0.223 0.413 0.232 - 1C1078 OH23 20 0.123 0.581 0.433 - 1C1078 OH12 21 0.164 0.855 0.431 - 1C1078 OHS3 22 0.162 0.306 0.434 - 1C1078 OH2 23 -0.035 0.860 0.232 - 1C1078OHS41 24 0.379 0.134 0.433 - 1C1078OHS34 25 0.420 0.408 0.431 - 1C1078 OH1 26 -0.095 0.753 0.434 - 1C1078 HO2 27 0.015 0.940 0.233 - 1C1078 HO41 28 0.410 0.129 0.527 - 1C1078 HO34 29 0.400 0.434 0.522 - 1C1078 HO3 30 0.137 0.264 0.519 - 1C1078 HO4 31 0.272 0.497 0.233 - 1C1078 HO23 32 0.150 0.576 0.527 - 1C1078 HO12 33 0.136 0.880 0.522 - 1C1078 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1078.itp b/package/ClayCode/data/data/UCS/CD11/C1078.itp deleted file mode 100644 index 4a965308..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1078.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1078 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1078 ST1 1 2.100000 28.090000 - 2 st 1 C1078 ST2 2 2.100000 28.090000 - 3 st 1 C1078 ST3 3 2.100000 28.090000 - 4 at 1 C1078 AT4 4 1.575000 26.980000 - 5 ob 1 C1078 OB11 5 -1.057266 16.000000 - 6 obts 1 C1078 OBT44 6 -1.176066 16.000000 - 7 obts 1 C1078 OBT14 7 -1.176066 16.000000 - 8 ob 1 C1078 OB12 8 -1.057266 16.000000 - 9 obts 1 C1078 OBT43 9 -1.176066 16.000000 - 10 obos 1 C1078 OBO6 10 -1.188066 16.000000 - 11 ob 1 C1078 OB22 11 -1.057266 16.000000 - 12 ob 1 C1078 OB23 12 -1.057266 16.000000 - 13 obts 1 C1078 OBT9 13 -1.176066 16.000000 - 14 ob 1 C1078 OB21 14 -1.057266 16.000000 - 15 ao 1 C1078 AO3 15 1.575000 26.980000 - 16 fe2 1 C1078 FE24 16 1.360000 55.850000 - 17 ao 1 C1078 AO1 17 1.575000 26.980000 - 18 feo 1 C1078 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1078 OHS4 19 -1.088068 16.000000 - 20 oh 1 C1078 OH23 20 -0.957267 16.000000 - 21 oh 1 C1078 OH12 21 -0.957267 16.000000 - 22 ohs 1 C1078 OHS3 22 -1.088068 16.000000 - 23 oh 1 C1078 OH2 23 -0.957267 16.000000 - 24 ohs 1 C1078 OHS41 24 -1.088068 16.000000 - 25 ohs 1 C1078 OHS34 25 -1.088068 16.000000 - 26 oh 1 C1078 OH1 26 -0.957267 16.000000 - 27 ho 1 C1078 HO2 27 0.425000 1.008000 - 28 ho 1 C1078 HO41 28 0.425000 1.008000 - 29 ho 1 C1078 HO34 29 0.425000 1.008000 - 30 ho 1 C1078 HO3 30 0.425000 1.008000 - 31 ho 1 C1078 HO4 31 0.425000 1.008000 - 32 ho 1 C1078 HO23 32 0.425000 1.008000 - 33 ho 1 C1078 HO12 33 0.425000 1.008000 - 34 ho 1 C1078 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1079.gro b/package/ClayCode/data/data/UCS/CD11/C1079.gro deleted file mode 100644 index ee6f2784..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1079.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1079 - 34 - 1C1079 ST1 1 0.237 0.749 0.065 - 1C1079 ST2 2 -0.015 0.594 0.067 - 1C1079 ST3 3 -0.022 0.301 0.065 - 1C1079 AT4 4 0.244 0.147 0.067 - 1C1079 OB11 5 0.225 0.751 0.226 - 1C1079OBT44 6 0.255 0.135 0.227 - 1C1079OBT14 7 0.258 0.000 0.000 - 1C1079 OB12 8 -0.156 0.651 0.021 - 1C1079OBT43 9 0.360 0.236 0.001 - 1C1079 OBO6 10 0.480 0.304 0.226 - 1C1079 OB22 11 -0.005 0.582 0.227 - 1C1079 OB23 12 0.002 0.447 0.000 - 1C1079 OBT9 13 0.100 0.204 0.021 - 1C1079 OB21 14 0.104 0.683 0.001 - 1C1079 AO3 15 0.061 0.433 0.332 - 1C1079 MGO4 16 0.321 0.283 0.332 - 1C1079 AO1 17 0.320 0.880 0.332 - 1C1079 FEO2 18 0.064 0.730 0.332 - 1C1079 OHS4 19 0.223 0.413 0.232 - 1C1079 OH23 20 0.123 0.581 0.433 - 1C1079 OH12 21 0.164 0.855 0.431 - 1C1079 OHS3 22 0.162 0.306 0.434 - 1C1079 OH2 23 -0.035 0.860 0.232 - 1C1079OHS41 24 0.379 0.134 0.433 - 1C1079OHS34 25 0.420 0.408 0.431 - 1C1079 OH1 26 -0.095 0.753 0.434 - 1C1079 HO2 27 0.015 0.940 0.233 - 1C1079 HO41 28 0.410 0.129 0.527 - 1C1079 HO34 29 0.400 0.434 0.522 - 1C1079 HO3 30 0.137 0.264 0.519 - 1C1079 HO4 31 0.272 0.497 0.233 - 1C1079 HO23 32 0.150 0.576 0.527 - 1C1079 HO12 33 0.136 0.880 0.522 - 1C1079 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1079.itp b/package/ClayCode/data/data/UCS/CD11/C1079.itp deleted file mode 100644 index 9591a2cf..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1079.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1079 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1079 ST1 1 2.100000 28.090000 - 2 st 1 C1079 ST2 2 2.100000 28.090000 - 3 st 1 C1079 ST3 3 2.100000 28.090000 - 4 at 1 C1079 AT4 4 1.575000 26.980000 - 5 ob 1 C1079 OB11 5 -1.057266 16.000000 - 6 obts 1 C1079 OBT44 6 -1.176066 16.000000 - 7 obts 1 C1079 OBT14 7 -1.176066 16.000000 - 8 ob 1 C1079 OB12 8 -1.057266 16.000000 - 9 obts 1 C1079 OBT43 9 -1.176066 16.000000 - 10 obos 1 C1079 OBO6 10 -1.188066 16.000000 - 11 ob 1 C1079 OB22 11 -1.057266 16.000000 - 12 ob 1 C1079 OB23 12 -1.057266 16.000000 - 13 obts 1 C1079 OBT9 13 -1.176066 16.000000 - 14 ob 1 C1079 OB21 14 -1.057266 16.000000 - 15 ao 1 C1079 AO3 15 1.575000 26.980000 - 16 mgo 1 C1079 MGO4 16 1.360000 24.310000 - 17 ao 1 C1079 AO1 17 1.575000 26.980000 - 18 feo 1 C1079 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1079 OHS4 19 -1.088068 16.000000 - 20 oh 1 C1079 OH23 20 -0.957267 16.000000 - 21 oh 1 C1079 OH12 21 -0.957267 16.000000 - 22 ohs 1 C1079 OHS3 22 -1.088068 16.000000 - 23 oh 1 C1079 OH2 23 -0.957267 16.000000 - 24 ohs 1 C1079 OHS41 24 -1.088068 16.000000 - 25 ohs 1 C1079 OHS34 25 -1.088068 16.000000 - 26 oh 1 C1079 OH1 26 -0.957267 16.000000 - 27 ho 1 C1079 HO2 27 0.425000 1.008000 - 28 ho 1 C1079 HO41 28 0.425000 1.008000 - 29 ho 1 C1079 HO34 29 0.425000 1.008000 - 30 ho 1 C1079 HO3 30 0.425000 1.008000 - 31 ho 1 C1079 HO4 31 0.425000 1.008000 - 32 ho 1 C1079 HO23 32 0.425000 1.008000 - 33 ho 1 C1079 HO12 33 0.425000 1.008000 - 34 ho 1 C1079 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1080.gro b/package/ClayCode/data/data/UCS/CD11/C1080.gro deleted file mode 100644 index 18fabaea..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1080.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1080 - 34 - 1C1080 ST1 1 0.237 0.749 0.065 - 1C1080 ST2 2 -0.015 0.594 0.067 - 1C1080 ST3 3 -0.022 0.301 0.065 - 1C1080 AT4 4 0.244 0.147 0.067 - 1C1080OBO11 5 0.225 0.751 0.226 - 1C1080OBT44 6 0.255 0.135 0.227 - 1C1080OBT14 7 0.258 0.000 0.000 - 1C1080 OB12 8 -0.156 0.651 0.021 - 1C1080OBT43 9 0.360 0.236 0.001 - 1C1080 OBO6 10 0.480 0.304 0.226 - 1C1080OBO22 11 -0.005 0.582 0.227 - 1C1080 OB23 12 0.002 0.447 0.000 - 1C1080 OBT9 13 0.100 0.204 0.021 - 1C1080 OB21 14 0.104 0.683 0.001 - 1C1080 AO3 15 0.061 0.433 0.332 - 1C1080 FE24 16 0.321 0.283 0.332 - 1C1080 AO1 17 0.320 0.880 0.332 - 1C1080 FE22 18 0.064 0.730 0.332 - 1C1080 OHS4 19 0.223 0.413 0.232 - 1C1080OHS23 20 0.123 0.581 0.433 - 1C1080OHS12 21 0.164 0.855 0.431 - 1C1080 OHS3 22 0.162 0.306 0.434 - 1C1080 OHS2 23 -0.035 0.860 0.232 - 1C1080OHS41 24 0.379 0.134 0.433 - 1C1080OHS34 25 0.420 0.408 0.431 - 1C1080 OHS1 26 -0.095 0.753 0.434 - 1C1080 HO2 27 0.015 0.940 0.233 - 1C1080 HO41 28 0.410 0.129 0.527 - 1C1080 HO34 29 0.400 0.434 0.522 - 1C1080 HO3 30 0.137 0.264 0.519 - 1C1080 HO4 31 0.272 0.497 0.233 - 1C1080 HO23 32 0.150 0.576 0.527 - 1C1080 HO12 33 0.136 0.880 0.522 - 1C1080 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1080.itp b/package/ClayCode/data/data/UCS/CD11/C1080.itp deleted file mode 100644 index c77f1f2e..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1080.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1080 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1080 ST1 1 2.100000 28.090000 - 2 st 1 C1080 ST2 2 2.100000 28.090000 - 3 st 1 C1080 ST3 3 2.100000 28.090000 - 4 at 1 C1080 AT4 4 1.575000 26.980000 - 5 obos 1 C1080 OBO11 5 -1.188078 16.000000 - 6 obts 1 C1080 OBT44 6 -1.176077 16.000000 - 7 obts 1 C1080 OBT14 7 -1.176077 16.000000 - 8 ob 1 C1080 OB12 8 -1.057278 16.000000 - 9 obts 1 C1080 OBT43 9 -1.176077 16.000000 - 10 obos 1 C1080 OBO6 10 -1.188078 16.000000 - 11 obos 1 C1080 OBO22 11 -1.188078 16.000000 - 12 ob 1 C1080 OB23 12 -1.057278 16.000000 - 13 obts 1 C1080 OBT9 13 -1.176077 16.000000 - 14 ob 1 C1080 OB21 14 -1.057278 16.000000 - 15 ao 1 C1080 AO3 15 1.575000 26.980000 - 16 fe2 1 C1080 FE24 16 1.360000 55.850000 - 17 ao 1 C1080 AO1 17 1.575000 26.980000 - 18 fe2 1 C1080 FE22 18 1.360000 55.850000 - 19 ohs 1 C1080 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1080 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1080 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1080 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1080 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1080 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1080 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1080 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1080 HO2 27 0.425000 1.008000 - 28 ho 1 C1080 HO41 28 0.425000 1.008000 - 29 ho 1 C1080 HO34 29 0.425000 1.008000 - 30 ho 1 C1080 HO3 30 0.425000 1.008000 - 31 ho 1 C1080 HO4 31 0.425000 1.008000 - 32 ho 1 C1080 HO23 32 0.425000 1.008000 - 33 ho 1 C1080 HO12 33 0.425000 1.008000 - 34 ho 1 C1080 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1081.gro b/package/ClayCode/data/data/UCS/CD11/C1081.gro deleted file mode 100644 index 097bfe28..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1081.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1081 - 34 - 1C1081 ST1 1 0.237 0.749 0.065 - 1C1081 ST2 2 -0.015 0.594 0.067 - 1C1081 ST3 3 -0.022 0.301 0.065 - 1C1081 AT4 4 0.244 0.147 0.067 - 1C1081OBO11 5 0.225 0.751 0.226 - 1C1081OBT44 6 0.255 0.135 0.227 - 1C1081OBT14 7 0.258 0.000 0.000 - 1C1081 OB12 8 -0.156 0.651 0.021 - 1C1081OBT43 9 0.360 0.236 0.001 - 1C1081 OBO6 10 0.480 0.304 0.226 - 1C1081OBO22 11 -0.005 0.582 0.227 - 1C1081 OB23 12 0.002 0.447 0.000 - 1C1081 OBT9 13 0.100 0.204 0.021 - 1C1081 OB21 14 0.104 0.683 0.001 - 1C1081 AO3 15 0.061 0.433 0.332 - 1C1081 FE24 16 0.321 0.283 0.332 - 1C1081 AO1 17 0.320 0.880 0.332 - 1C1081 MGO2 18 0.064 0.730 0.332 - 1C1081 OHS4 19 0.223 0.413 0.232 - 1C1081OHS23 20 0.123 0.581 0.433 - 1C1081OHS12 21 0.164 0.855 0.431 - 1C1081 OHS3 22 0.162 0.306 0.434 - 1C1081 OHS2 23 -0.035 0.860 0.232 - 1C1081OHS41 24 0.379 0.134 0.433 - 1C1081OHS34 25 0.420 0.408 0.431 - 1C1081 OHS1 26 -0.095 0.753 0.434 - 1C1081 HO2 27 0.015 0.940 0.233 - 1C1081 HO41 28 0.410 0.129 0.527 - 1C1081 HO34 29 0.400 0.434 0.522 - 1C1081 HO3 30 0.137 0.264 0.519 - 1C1081 HO4 31 0.272 0.497 0.233 - 1C1081 HO23 32 0.150 0.576 0.527 - 1C1081 HO12 33 0.136 0.880 0.522 - 1C1081 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1081.itp b/package/ClayCode/data/data/UCS/CD11/C1081.itp deleted file mode 100644 index 1ed60520..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1081.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1081 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1081 ST1 1 2.100000 28.090000 - 2 st 1 C1081 ST2 2 2.100000 28.090000 - 3 st 1 C1081 ST3 3 2.100000 28.090000 - 4 at 1 C1081 AT4 4 1.575000 26.980000 - 5 obos 1 C1081 OBO11 5 -1.188078 16.000000 - 6 obts 1 C1081 OBT44 6 -1.176077 16.000000 - 7 obts 1 C1081 OBT14 7 -1.176077 16.000000 - 8 ob 1 C1081 OB12 8 -1.057278 16.000000 - 9 obts 1 C1081 OBT43 9 -1.176077 16.000000 - 10 obos 1 C1081 OBO6 10 -1.188078 16.000000 - 11 obos 1 C1081 OBO22 11 -1.188078 16.000000 - 12 ob 1 C1081 OB23 12 -1.057278 16.000000 - 13 obts 1 C1081 OBT9 13 -1.176077 16.000000 - 14 ob 1 C1081 OB21 14 -1.057278 16.000000 - 15 ao 1 C1081 AO3 15 1.575000 26.980000 - 16 fe2 1 C1081 FE24 16 1.360000 55.850000 - 17 ao 1 C1081 AO1 17 1.575000 26.980000 - 18 mgo 1 C1081 MGO2 18 1.360000 24.310000 - 19 ohs 1 C1081 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1081 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1081 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1081 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1081 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1081 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1081 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1081 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1081 HO2 27 0.425000 1.008000 - 28 ho 1 C1081 HO41 28 0.425000 1.008000 - 29 ho 1 C1081 HO34 29 0.425000 1.008000 - 30 ho 1 C1081 HO3 30 0.425000 1.008000 - 31 ho 1 C1081 HO4 31 0.425000 1.008000 - 32 ho 1 C1081 HO23 32 0.425000 1.008000 - 33 ho 1 C1081 HO12 33 0.425000 1.008000 - 34 ho 1 C1081 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1082.gro b/package/ClayCode/data/data/UCS/CD11/C1082.gro deleted file mode 100644 index b5f4db96..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1082.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1082 - 34 - 1C1082 ST1 1 0.237 0.749 0.065 - 1C1082 ST2 2 -0.015 0.594 0.067 - 1C1082 ST3 3 -0.022 0.301 0.065 - 1C1082 AT4 4 0.244 0.147 0.067 - 1C1082OBO11 5 0.225 0.751 0.226 - 1C1082OBT44 6 0.255 0.135 0.227 - 1C1082OBT14 7 0.258 0.000 0.000 - 1C1082 OB12 8 -0.156 0.651 0.021 - 1C1082OBT43 9 0.360 0.236 0.001 - 1C1082 OBO6 10 0.480 0.304 0.226 - 1C1082OBO22 11 -0.005 0.582 0.227 - 1C1082 OB23 12 0.002 0.447 0.000 - 1C1082 OBT9 13 0.100 0.204 0.021 - 1C1082 OB21 14 0.104 0.683 0.001 - 1C1082 AO3 15 0.061 0.433 0.332 - 1C1082 MGO4 16 0.321 0.283 0.332 - 1C1082 AO1 17 0.320 0.880 0.332 - 1C1082 FE22 18 0.064 0.730 0.332 - 1C1082 OHS4 19 0.223 0.413 0.232 - 1C1082OHS23 20 0.123 0.581 0.433 - 1C1082OHS12 21 0.164 0.855 0.431 - 1C1082 OHS3 22 0.162 0.306 0.434 - 1C1082 OHS2 23 -0.035 0.860 0.232 - 1C1082OHS41 24 0.379 0.134 0.433 - 1C1082OHS34 25 0.420 0.408 0.431 - 1C1082 OHS1 26 -0.095 0.753 0.434 - 1C1082 HO2 27 0.015 0.940 0.233 - 1C1082 HO41 28 0.410 0.129 0.527 - 1C1082 HO34 29 0.400 0.434 0.522 - 1C1082 HO3 30 0.137 0.264 0.519 - 1C1082 HO4 31 0.272 0.497 0.233 - 1C1082 HO23 32 0.150 0.576 0.527 - 1C1082 HO12 33 0.136 0.880 0.522 - 1C1082 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1082.itp b/package/ClayCode/data/data/UCS/CD11/C1082.itp deleted file mode 100644 index dfb8f498..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1082.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1082 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1082 ST1 1 2.100000 28.090000 - 2 st 1 C1082 ST2 2 2.100000 28.090000 - 3 st 1 C1082 ST3 3 2.100000 28.090000 - 4 at 1 C1082 AT4 4 1.575000 26.980000 - 5 obos 1 C1082 OBO11 5 -1.188078 16.000000 - 6 obts 1 C1082 OBT44 6 -1.176077 16.000000 - 7 obts 1 C1082 OBT14 7 -1.176077 16.000000 - 8 ob 1 C1082 OB12 8 -1.057278 16.000000 - 9 obts 1 C1082 OBT43 9 -1.176077 16.000000 - 10 obos 1 C1082 OBO6 10 -1.188078 16.000000 - 11 obos 1 C1082 OBO22 11 -1.188078 16.000000 - 12 ob 1 C1082 OB23 12 -1.057278 16.000000 - 13 obts 1 C1082 OBT9 13 -1.176077 16.000000 - 14 ob 1 C1082 OB21 14 -1.057278 16.000000 - 15 ao 1 C1082 AO3 15 1.575000 26.980000 - 16 mgo 1 C1082 MGO4 16 1.360000 24.310000 - 17 ao 1 C1082 AO1 17 1.575000 26.980000 - 18 fe2 1 C1082 FE22 18 1.360000 55.850000 - 19 ohs 1 C1082 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1082 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1082 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1082 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1082 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1082 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1082 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1082 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1082 HO2 27 0.425000 1.008000 - 28 ho 1 C1082 HO41 28 0.425000 1.008000 - 29 ho 1 C1082 HO34 29 0.425000 1.008000 - 30 ho 1 C1082 HO3 30 0.425000 1.008000 - 31 ho 1 C1082 HO4 31 0.425000 1.008000 - 32 ho 1 C1082 HO23 32 0.425000 1.008000 - 33 ho 1 C1082 HO12 33 0.425000 1.008000 - 34 ho 1 C1082 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1083.gro b/package/ClayCode/data/data/UCS/CD11/C1083.gro deleted file mode 100644 index 87641766..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1083.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1083 - 34 - 1C1083 ST1 1 0.237 0.749 0.065 - 1C1083 ST2 2 -0.015 0.594 0.067 - 1C1083 ST3 3 -0.022 0.301 0.065 - 1C1083 AT4 4 0.244 0.147 0.067 - 1C1083OBO11 5 0.225 0.751 0.226 - 1C1083OBT44 6 0.255 0.135 0.227 - 1C1083OBT14 7 0.258 0.000 0.000 - 1C1083 OB12 8 -0.156 0.651 0.021 - 1C1083OBT43 9 0.360 0.236 0.001 - 1C1083 OBO6 10 0.480 0.304 0.226 - 1C1083OBO22 11 -0.005 0.582 0.227 - 1C1083 OB23 12 0.002 0.447 0.000 - 1C1083 OBT9 13 0.100 0.204 0.021 - 1C1083 OB21 14 0.104 0.683 0.001 - 1C1083 AO3 15 0.061 0.433 0.332 - 1C1083 MGO4 16 0.321 0.283 0.332 - 1C1083 AO1 17 0.320 0.880 0.332 - 1C1083 MGO2 18 0.064 0.730 0.332 - 1C1083 OHS4 19 0.223 0.413 0.232 - 1C1083OHS23 20 0.123 0.581 0.433 - 1C1083OHS12 21 0.164 0.855 0.431 - 1C1083 OHS3 22 0.162 0.306 0.434 - 1C1083 OHS2 23 -0.035 0.860 0.232 - 1C1083OHS41 24 0.379 0.134 0.433 - 1C1083OHS34 25 0.420 0.408 0.431 - 1C1083 OHS1 26 -0.095 0.753 0.434 - 1C1083 HO2 27 0.015 0.940 0.233 - 1C1083 HO41 28 0.410 0.129 0.527 - 1C1083 HO34 29 0.400 0.434 0.522 - 1C1083 HO3 30 0.137 0.264 0.519 - 1C1083 HO4 31 0.272 0.497 0.233 - 1C1083 HO23 32 0.150 0.576 0.527 - 1C1083 HO12 33 0.136 0.880 0.522 - 1C1083 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1083.itp b/package/ClayCode/data/data/UCS/CD11/C1083.itp deleted file mode 100644 index a83809f5..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1083.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1083 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1083 ST1 1 2.100000 28.090000 - 2 st 1 C1083 ST2 2 2.100000 28.090000 - 3 st 1 C1083 ST3 3 2.100000 28.090000 - 4 at 1 C1083 AT4 4 1.575000 26.980000 - 5 obos 1 C1083 OBO11 5 -1.188078 16.000000 - 6 obts 1 C1083 OBT44 6 -1.176077 16.000000 - 7 obts 1 C1083 OBT14 7 -1.176077 16.000000 - 8 ob 1 C1083 OB12 8 -1.057278 16.000000 - 9 obts 1 C1083 OBT43 9 -1.176077 16.000000 - 10 obos 1 C1083 OBO6 10 -1.188078 16.000000 - 11 obos 1 C1083 OBO22 11 -1.188078 16.000000 - 12 ob 1 C1083 OB23 12 -1.057278 16.000000 - 13 obts 1 C1083 OBT9 13 -1.176077 16.000000 - 14 ob 1 C1083 OB21 14 -1.057278 16.000000 - 15 ao 1 C1083 AO3 15 1.575000 26.980000 - 16 mgo 1 C1083 MGO4 16 1.360000 24.310000 - 17 ao 1 C1083 AO1 17 1.575000 26.980000 - 18 mgo 1 C1083 MGO2 18 1.360000 24.310000 - 19 ohs 1 C1083 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1083 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1083 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1083 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1083 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1083 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1083 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1083 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1083 HO2 27 0.425000 1.008000 - 28 ho 1 C1083 HO41 28 0.425000 1.008000 - 29 ho 1 C1083 HO34 29 0.425000 1.008000 - 30 ho 1 C1083 HO3 30 0.425000 1.008000 - 31 ho 1 C1083 HO4 31 0.425000 1.008000 - 32 ho 1 C1083 HO23 32 0.425000 1.008000 - 33 ho 1 C1083 HO12 33 0.425000 1.008000 - 34 ho 1 C1083 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1084.gro b/package/ClayCode/data/data/UCS/CD11/C1084.gro deleted file mode 100644 index b1cf7a30..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1084.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1084 - 34 - 1C1084 ST1 1 0.237 0.749 0.065 - 1C1084 FET2 2 -0.015 0.594 0.067 - 1C1084 ST3 3 -0.022 0.301 0.065 - 1C1084 FET4 4 0.244 0.147 0.067 - 1C1084 OB11 5 0.225 0.751 0.226 - 1C1084OBT44 6 0.255 0.135 0.227 - 1C1084OBT14 7 0.258 0.000 0.000 - 1C1084OBT12 8 -0.156 0.651 0.021 - 1C1084OBT43 9 0.360 0.236 0.001 - 1C1084 OB6 10 0.480 0.304 0.226 - 1C1084OBT22 11 -0.005 0.582 0.227 - 1C1084OBT23 12 0.002 0.447 0.000 - 1C1084 OBT9 13 0.100 0.204 0.021 - 1C1084OBT21 14 0.104 0.683 0.001 - 1C1084 AO3 15 0.061 0.433 0.332 - 1C1084 FEO4 16 0.321 0.283 0.332 - 1C1084 AO1 17 0.320 0.880 0.332 - 1C1084 AO2 18 0.064 0.730 0.332 - 1C1084 OH4 19 0.223 0.413 0.232 - 1C1084 OH23 20 0.123 0.581 0.433 - 1C1084 OH12 21 0.164 0.855 0.431 - 1C1084 OH3 22 0.162 0.306 0.434 - 1C1084 OH2 23 -0.035 0.860 0.232 - 1C1084 OH41 24 0.379 0.134 0.433 - 1C1084 OH34 25 0.420 0.408 0.431 - 1C1084 OH1 26 -0.095 0.753 0.434 - 1C1084 HO2 27 0.015 0.940 0.233 - 1C1084 HO41 28 0.410 0.129 0.527 - 1C1084 HO34 29 0.400 0.434 0.522 - 1C1084 HO3 30 0.137 0.264 0.519 - 1C1084 HO4 31 0.272 0.497 0.233 - 1C1084 HO23 32 0.150 0.576 0.527 - 1C1084 HO12 33 0.136 0.880 0.522 - 1C1084 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1084.itp b/package/ClayCode/data/data/UCS/CD11/C1084.itp deleted file mode 100644 index 044d4a0b..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1084.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1084 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1084 ST1 1 2.100000 28.090000 - 2 fet 1 C1084 FET2 2 1.575000 55.850000 - 3 st 1 C1084 ST3 3 2.100000 28.090000 - 4 fet 1 C1084 FET4 4 1.575000 55.850000 - 5 ob 1 C1084 OB11 5 -1.049978 16.000000 - 6 obts 1 C1084 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1084 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1084 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1084 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1084 OB6 10 -1.049978 16.000000 - 11 obts 1 C1084 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1084 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1084 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1084 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1084 AO3 15 1.575001 26.980000 - 16 feo 1 C1084 FEO4 16 1.575001 55.850000 - 17 ao 1 C1084 AO1 17 1.575001 26.980000 - 18 ao 1 C1084 AO2 18 1.575001 26.980000 - 19 oh 1 C1084 OH4 19 -0.949978 16.000000 - 20 oh 1 C1084 OH23 20 -0.949978 16.000000 - 21 oh 1 C1084 OH12 21 -0.949978 16.000000 - 22 oh 1 C1084 OH3 22 -0.949978 16.000000 - 23 oh 1 C1084 OH2 23 -0.949978 16.000000 - 24 oh 1 C1084 OH41 24 -0.949978 16.000000 - 25 oh 1 C1084 OH34 25 -0.949978 16.000000 - 26 oh 1 C1084 OH1 26 -0.949978 16.000000 - 27 ho 1 C1084 HO2 27 0.425000 1.008000 - 28 ho 1 C1084 HO41 28 0.425000 1.008000 - 29 ho 1 C1084 HO34 29 0.425000 1.008000 - 30 ho 1 C1084 HO3 30 0.425000 1.008000 - 31 ho 1 C1084 HO4 31 0.425000 1.008000 - 32 ho 1 C1084 HO23 32 0.425000 1.008000 - 33 ho 1 C1084 HO12 33 0.425000 1.008000 - 34 ho 1 C1084 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1085.gro b/package/ClayCode/data/data/UCS/CD11/C1085.gro deleted file mode 100644 index c7548fa1..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1085.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1085 - 34 - 1C1085 ST1 1 0.237 0.749 0.065 - 1C1085 FET2 2 -0.015 0.594 0.067 - 1C1085 ST3 3 -0.022 0.301 0.065 - 1C1085 FET4 4 0.244 0.147 0.067 - 1C1085 OB11 5 0.225 0.751 0.226 - 1C1085OBT44 6 0.255 0.135 0.227 - 1C1085OBT14 7 0.258 0.000 0.000 - 1C1085OBT12 8 -0.156 0.651 0.021 - 1C1085OBT43 9 0.360 0.236 0.001 - 1C1085 OB6 10 0.480 0.304 0.226 - 1C1085OBT22 11 -0.005 0.582 0.227 - 1C1085OBT23 12 0.002 0.447 0.000 - 1C1085 OBT9 13 0.100 0.204 0.021 - 1C1085OBT21 14 0.104 0.683 0.001 - 1C1085 AO3 15 0.061 0.433 0.332 - 1C1085 AO4 16 0.321 0.283 0.332 - 1C1085 AO1 17 0.320 0.880 0.332 - 1C1085 FEO2 18 0.064 0.730 0.332 - 1C1085 OH4 19 0.223 0.413 0.232 - 1C1085 OH23 20 0.123 0.581 0.433 - 1C1085 OH12 21 0.164 0.855 0.431 - 1C1085 OH3 22 0.162 0.306 0.434 - 1C1085 OH2 23 -0.035 0.860 0.232 - 1C1085 OH41 24 0.379 0.134 0.433 - 1C1085 OH34 25 0.420 0.408 0.431 - 1C1085 OH1 26 -0.095 0.753 0.434 - 1C1085 HO2 27 0.015 0.940 0.233 - 1C1085 HO41 28 0.410 0.129 0.527 - 1C1085 HO34 29 0.400 0.434 0.522 - 1C1085 HO3 30 0.137 0.264 0.519 - 1C1085 HO4 31 0.272 0.497 0.233 - 1C1085 HO23 32 0.150 0.576 0.527 - 1C1085 HO12 33 0.136 0.880 0.522 - 1C1085 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1085.itp b/package/ClayCode/data/data/UCS/CD11/C1085.itp deleted file mode 100644 index e911b7da..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1085.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1085 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1085 ST1 1 2.100000 28.090000 - 2 fet 1 C1085 FET2 2 1.575000 55.850000 - 3 st 1 C1085 ST3 3 2.100000 28.090000 - 4 fet 1 C1085 FET4 4 1.575000 55.850000 - 5 ob 1 C1085 OB11 5 -1.049978 16.000000 - 6 obts 1 C1085 OBT44 6 -1.168778 16.000000 - 7 obts 1 C1085 OBT14 7 -1.168778 16.000000 - 8 obts 1 C1085 OBT12 8 -1.168778 16.000000 - 9 obts 1 C1085 OBT43 9 -1.168778 16.000000 - 10 ob 1 C1085 OB6 10 -1.049978 16.000000 - 11 obts 1 C1085 OBT22 11 -1.168778 16.000000 - 12 obts 1 C1085 OBT23 12 -1.168778 16.000000 - 13 obts 1 C1085 OBT9 13 -1.168778 16.000000 - 14 obts 1 C1085 OBT21 14 -1.168778 16.000000 - 15 ao 1 C1085 AO3 15 1.575001 26.980000 - 16 ao 1 C1085 AO4 16 1.575001 26.980000 - 17 ao 1 C1085 AO1 17 1.575001 26.980000 - 18 feo 1 C1085 FEO2 18 1.575001 55.850000 - 19 oh 1 C1085 OH4 19 -0.949978 16.000000 - 20 oh 1 C1085 OH23 20 -0.949978 16.000000 - 21 oh 1 C1085 OH12 21 -0.949978 16.000000 - 22 oh 1 C1085 OH3 22 -0.949978 16.000000 - 23 oh 1 C1085 OH2 23 -0.949978 16.000000 - 24 oh 1 C1085 OH41 24 -0.949978 16.000000 - 25 oh 1 C1085 OH34 25 -0.949978 16.000000 - 26 oh 1 C1085 OH1 26 -0.949978 16.000000 - 27 ho 1 C1085 HO2 27 0.425000 1.008000 - 28 ho 1 C1085 HO41 28 0.425000 1.008000 - 29 ho 1 C1085 HO34 29 0.425000 1.008000 - 30 ho 1 C1085 HO3 30 0.425000 1.008000 - 31 ho 1 C1085 HO4 31 0.425000 1.008000 - 32 ho 1 C1085 HO23 32 0.425000 1.008000 - 33 ho 1 C1085 HO12 33 0.425000 1.008000 - 34 ho 1 C1085 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1086.gro b/package/ClayCode/data/data/UCS/CD11/C1086.gro deleted file mode 100644 index d9bba99f..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1086.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1086 - 34 - 1C1086 ST1 1 0.237 0.749 0.065 - 1C1086 FET2 2 -0.015 0.594 0.067 - 1C1086 ST3 3 -0.022 0.301 0.065 - 1C1086 FET4 4 0.244 0.147 0.067 - 1C1086 OB11 5 0.225 0.751 0.226 - 1C1086OBT44 6 0.255 0.135 0.227 - 1C1086OBT14 7 0.258 0.000 0.000 - 1C1086OBT12 8 -0.156 0.651 0.021 - 1C1086OBT43 9 0.360 0.236 0.001 - 1C1086 OBO6 10 0.480 0.304 0.226 - 1C1086OBT22 11 -0.005 0.582 0.227 - 1C1086OBT23 12 0.002 0.447 0.000 - 1C1086 OBT9 13 0.100 0.204 0.021 - 1C1086OBT21 14 0.104 0.683 0.001 - 1C1086 AO3 15 0.061 0.433 0.332 - 1C1086 FE24 16 0.321 0.283 0.332 - 1C1086 AO1 17 0.320 0.880 0.332 - 1C1086 AO2 18 0.064 0.730 0.332 - 1C1086 OHS4 19 0.223 0.413 0.232 - 1C1086 OH23 20 0.123 0.581 0.433 - 1C1086 OH12 21 0.164 0.855 0.431 - 1C1086 OHS3 22 0.162 0.306 0.434 - 1C1086 OH2 23 -0.035 0.860 0.232 - 1C1086OHS41 24 0.379 0.134 0.433 - 1C1086OHS34 25 0.420 0.408 0.431 - 1C1086 OH1 26 -0.095 0.753 0.434 - 1C1086 HO2 27 0.015 0.940 0.233 - 1C1086 HO41 28 0.410 0.129 0.527 - 1C1086 HO34 29 0.400 0.434 0.522 - 1C1086 HO3 30 0.137 0.264 0.519 - 1C1086 HO4 31 0.272 0.497 0.233 - 1C1086 HO23 32 0.150 0.576 0.527 - 1C1086 HO12 33 0.136 0.880 0.522 - 1C1086 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1086.itp b/package/ClayCode/data/data/UCS/CD11/C1086.itp deleted file mode 100644 index 466be1cf..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1086.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1086 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1086 ST1 1 2.100000 28.090000 - 2 fet 1 C1086 FET2 2 1.575000 55.850000 - 3 st 1 C1086 ST3 3 2.100000 28.090000 - 4 fet 1 C1086 FET4 4 1.575000 55.850000 - 5 ob 1 C1086 OB11 5 -1.057255 16.000000 - 6 obts 1 C1086 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1086 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1086 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1086 OBT43 9 -1.176055 16.000000 - 10 obos 1 C1086 OBO6 10 -1.188057 16.000000 - 11 obts 1 C1086 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1086 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1086 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1086 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1086 AO3 15 1.575000 26.980000 - 16 fe2 1 C1086 FE24 16 1.360000 55.850000 - 17 ao 1 C1086 AO1 17 1.575000 26.980000 - 18 ao 1 C1086 AO2 18 1.575000 26.980000 - 19 ohs 1 C1086 OHS4 19 -1.088056 16.000000 - 20 oh 1 C1086 OH23 20 -0.957256 16.000000 - 21 oh 1 C1086 OH12 21 -0.957256 16.000000 - 22 ohs 1 C1086 OHS3 22 -1.088056 16.000000 - 23 oh 1 C1086 OH2 23 -0.957256 16.000000 - 24 ohs 1 C1086 OHS41 24 -1.088056 16.000000 - 25 ohs 1 C1086 OHS34 25 -1.088056 16.000000 - 26 oh 1 C1086 OH1 26 -0.957256 16.000000 - 27 ho 1 C1086 HO2 27 0.425000 1.008000 - 28 ho 1 C1086 HO41 28 0.425000 1.008000 - 29 ho 1 C1086 HO34 29 0.425000 1.008000 - 30 ho 1 C1086 HO3 30 0.425000 1.008000 - 31 ho 1 C1086 HO4 31 0.425000 1.008000 - 32 ho 1 C1086 HO23 32 0.425000 1.008000 - 33 ho 1 C1086 HO12 33 0.425000 1.008000 - 34 ho 1 C1086 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1087.gro b/package/ClayCode/data/data/UCS/CD11/C1087.gro deleted file mode 100644 index c0f5c7c2..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1087.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1087 - 34 - 1C1087 ST1 1 0.237 0.749 0.065 - 1C1087 FET2 2 -0.015 0.594 0.067 - 1C1087 ST3 3 -0.022 0.301 0.065 - 1C1087 FET4 4 0.244 0.147 0.067 - 1C1087OBO11 5 0.225 0.751 0.226 - 1C1087OBT44 6 0.255 0.135 0.227 - 1C1087OBT14 7 0.258 0.000 0.000 - 1C1087OBT12 8 -0.156 0.651 0.021 - 1C1087OBT43 9 0.360 0.236 0.001 - 1C1087 OB6 10 0.480 0.304 0.226 - 1C1087OBT22 11 -0.005 0.582 0.227 - 1C1087OBT23 12 0.002 0.447 0.000 - 1C1087 OBT9 13 0.100 0.204 0.021 - 1C1087OBT21 14 0.104 0.683 0.001 - 1C1087 AO3 15 0.061 0.433 0.332 - 1C1087 AO4 16 0.321 0.283 0.332 - 1C1087 AO1 17 0.320 0.880 0.332 - 1C1087 FE22 18 0.064 0.730 0.332 - 1C1087 OH4 19 0.223 0.413 0.232 - 1C1087OHS23 20 0.123 0.581 0.433 - 1C1087OHS12 21 0.164 0.855 0.431 - 1C1087 OH3 22 0.162 0.306 0.434 - 1C1087 OHS2 23 -0.035 0.860 0.232 - 1C1087 OH41 24 0.379 0.134 0.433 - 1C1087 OH34 25 0.420 0.408 0.431 - 1C1087 OHS1 26 -0.095 0.753 0.434 - 1C1087 HO2 27 0.015 0.940 0.233 - 1C1087 HO41 28 0.410 0.129 0.527 - 1C1087 HO34 29 0.400 0.434 0.522 - 1C1087 HO3 30 0.137 0.264 0.519 - 1C1087 HO4 31 0.272 0.497 0.233 - 1C1087 HO23 32 0.150 0.576 0.527 - 1C1087 HO12 33 0.136 0.880 0.522 - 1C1087 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1087.itp b/package/ClayCode/data/data/UCS/CD11/C1087.itp deleted file mode 100644 index fe9ac30b..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1087.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1087 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1087 ST1 1 2.100000 28.090000 - 2 fet 1 C1087 FET2 2 1.575000 55.850000 - 3 st 1 C1087 ST3 3 2.100000 28.090000 - 4 fet 1 C1087 FET4 4 1.575000 55.850000 - 5 obos 1 C1087 OBO11 5 -1.188057 16.000000 - 6 obts 1 C1087 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1087 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1087 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1087 OBT43 9 -1.176055 16.000000 - 10 ob 1 C1087 OB6 10 -1.057255 16.000000 - 11 obts 1 C1087 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1087 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1087 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1087 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1087 AO3 15 1.575000 26.980000 - 16 ao 1 C1087 AO4 16 1.575000 26.980000 - 17 ao 1 C1087 AO1 17 1.575000 26.980000 - 18 fe2 1 C1087 FE22 18 1.360000 55.850000 - 19 oh 1 C1087 OH4 19 -0.957256 16.000000 - 20 ohs 1 C1087 OHS23 20 -1.088056 16.000000 - 21 ohs 1 C1087 OHS12 21 -1.088056 16.000000 - 22 oh 1 C1087 OH3 22 -0.957256 16.000000 - 23 ohs 1 C1087 OHS2 23 -1.088056 16.000000 - 24 oh 1 C1087 OH41 24 -0.957256 16.000000 - 25 oh 1 C1087 OH34 25 -0.957256 16.000000 - 26 ohs 1 C1087 OHS1 26 -1.088056 16.000000 - 27 ho 1 C1087 HO2 27 0.425000 1.008000 - 28 ho 1 C1087 HO41 28 0.425000 1.008000 - 29 ho 1 C1087 HO34 29 0.425000 1.008000 - 30 ho 1 C1087 HO3 30 0.425000 1.008000 - 31 ho 1 C1087 HO4 31 0.425000 1.008000 - 32 ho 1 C1087 HO23 32 0.425000 1.008000 - 33 ho 1 C1087 HO12 33 0.425000 1.008000 - 34 ho 1 C1087 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1088.gro b/package/ClayCode/data/data/UCS/CD11/C1088.gro deleted file mode 100644 index af83d2cc..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1088.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1088 - 34 - 1C1088 ST1 1 0.237 0.749 0.065 - 1C1088 FET2 2 -0.015 0.594 0.067 - 1C1088 ST3 3 -0.022 0.301 0.065 - 1C1088 FET4 4 0.244 0.147 0.067 - 1C1088 OB11 5 0.225 0.751 0.226 - 1C1088OBT44 6 0.255 0.135 0.227 - 1C1088OBT14 7 0.258 0.000 0.000 - 1C1088OBT12 8 -0.156 0.651 0.021 - 1C1088OBT43 9 0.360 0.236 0.001 - 1C1088 OBO6 10 0.480 0.304 0.226 - 1C1088OBT22 11 -0.005 0.582 0.227 - 1C1088OBT23 12 0.002 0.447 0.000 - 1C1088 OBT9 13 0.100 0.204 0.021 - 1C1088OBT21 14 0.104 0.683 0.001 - 1C1088 AO3 15 0.061 0.433 0.332 - 1C1088 MGO4 16 0.321 0.283 0.332 - 1C1088 AO1 17 0.320 0.880 0.332 - 1C1088 AO2 18 0.064 0.730 0.332 - 1C1088 OHS4 19 0.223 0.413 0.232 - 1C1088 OH23 20 0.123 0.581 0.433 - 1C1088 OH12 21 0.164 0.855 0.431 - 1C1088 OHS3 22 0.162 0.306 0.434 - 1C1088 OH2 23 -0.035 0.860 0.232 - 1C1088OHS41 24 0.379 0.134 0.433 - 1C1088OHS34 25 0.420 0.408 0.431 - 1C1088 OH1 26 -0.095 0.753 0.434 - 1C1088 HO2 27 0.015 0.940 0.233 - 1C1088 HO41 28 0.410 0.129 0.527 - 1C1088 HO34 29 0.400 0.434 0.522 - 1C1088 HO3 30 0.137 0.264 0.519 - 1C1088 HO4 31 0.272 0.497 0.233 - 1C1088 HO23 32 0.150 0.576 0.527 - 1C1088 HO12 33 0.136 0.880 0.522 - 1C1088 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1088.itp b/package/ClayCode/data/data/UCS/CD11/C1088.itp deleted file mode 100644 index 6ac5314a..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1088.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1088 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1088 ST1 1 2.100000 28.090000 - 2 fet 1 C1088 FET2 2 1.575000 55.850000 - 3 st 1 C1088 ST3 3 2.100000 28.090000 - 4 fet 1 C1088 FET4 4 1.575000 55.850000 - 5 ob 1 C1088 OB11 5 -1.057255 16.000000 - 6 obts 1 C1088 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1088 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1088 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1088 OBT43 9 -1.176055 16.000000 - 10 obos 1 C1088 OBO6 10 -1.188057 16.000000 - 11 obts 1 C1088 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1088 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1088 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1088 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1088 AO3 15 1.575000 26.980000 - 16 mgo 1 C1088 MGO4 16 1.360000 24.310000 - 17 ao 1 C1088 AO1 17 1.575000 26.980000 - 18 ao 1 C1088 AO2 18 1.575000 26.980000 - 19 ohs 1 C1088 OHS4 19 -1.088056 16.000000 - 20 oh 1 C1088 OH23 20 -0.957256 16.000000 - 21 oh 1 C1088 OH12 21 -0.957256 16.000000 - 22 ohs 1 C1088 OHS3 22 -1.088056 16.000000 - 23 oh 1 C1088 OH2 23 -0.957256 16.000000 - 24 ohs 1 C1088 OHS41 24 -1.088056 16.000000 - 25 ohs 1 C1088 OHS34 25 -1.088056 16.000000 - 26 oh 1 C1088 OH1 26 -0.957256 16.000000 - 27 ho 1 C1088 HO2 27 0.425000 1.008000 - 28 ho 1 C1088 HO41 28 0.425000 1.008000 - 29 ho 1 C1088 HO34 29 0.425000 1.008000 - 30 ho 1 C1088 HO3 30 0.425000 1.008000 - 31 ho 1 C1088 HO4 31 0.425000 1.008000 - 32 ho 1 C1088 HO23 32 0.425000 1.008000 - 33 ho 1 C1088 HO12 33 0.425000 1.008000 - 34 ho 1 C1088 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1089.gro b/package/ClayCode/data/data/UCS/CD11/C1089.gro deleted file mode 100644 index 1753ee77..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1089.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1089 - 34 - 1C1089 ST1 1 0.237 0.749 0.065 - 1C1089 FET2 2 -0.015 0.594 0.067 - 1C1089 ST3 3 -0.022 0.301 0.065 - 1C1089 FET4 4 0.244 0.147 0.067 - 1C1089OBO11 5 0.225 0.751 0.226 - 1C1089OBT44 6 0.255 0.135 0.227 - 1C1089OBT14 7 0.258 0.000 0.000 - 1C1089OBT12 8 -0.156 0.651 0.021 - 1C1089OBT43 9 0.360 0.236 0.001 - 1C1089 OB6 10 0.480 0.304 0.226 - 1C1089OBT22 11 -0.005 0.582 0.227 - 1C1089OBT23 12 0.002 0.447 0.000 - 1C1089 OBT9 13 0.100 0.204 0.021 - 1C1089OBT21 14 0.104 0.683 0.001 - 1C1089 AO3 15 0.061 0.433 0.332 - 1C1089 AO4 16 0.321 0.283 0.332 - 1C1089 AO1 17 0.320 0.880 0.332 - 1C1089 MGO2 18 0.064 0.730 0.332 - 1C1089 OH4 19 0.223 0.413 0.232 - 1C1089OHS23 20 0.123 0.581 0.433 - 1C1089OHS12 21 0.164 0.855 0.431 - 1C1089 OH3 22 0.162 0.306 0.434 - 1C1089 OHS2 23 -0.035 0.860 0.232 - 1C1089 OH41 24 0.379 0.134 0.433 - 1C1089 OH34 25 0.420 0.408 0.431 - 1C1089 OHS1 26 -0.095 0.753 0.434 - 1C1089 HO2 27 0.015 0.940 0.233 - 1C1089 HO41 28 0.410 0.129 0.527 - 1C1089 HO34 29 0.400 0.434 0.522 - 1C1089 HO3 30 0.137 0.264 0.519 - 1C1089 HO4 31 0.272 0.497 0.233 - 1C1089 HO23 32 0.150 0.576 0.527 - 1C1089 HO12 33 0.136 0.880 0.522 - 1C1089 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1089.itp b/package/ClayCode/data/data/UCS/CD11/C1089.itp deleted file mode 100644 index 5dd2a62a..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1089.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1089 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1089 ST1 1 2.100000 28.090000 - 2 fet 1 C1089 FET2 2 1.575000 55.850000 - 3 st 1 C1089 ST3 3 2.100000 28.090000 - 4 fet 1 C1089 FET4 4 1.575000 55.850000 - 5 obos 1 C1089 OBO11 5 -1.188057 16.000000 - 6 obts 1 C1089 OBT44 6 -1.176055 16.000000 - 7 obts 1 C1089 OBT14 7 -1.176055 16.000000 - 8 obts 1 C1089 OBT12 8 -1.176055 16.000000 - 9 obts 1 C1089 OBT43 9 -1.176055 16.000000 - 10 ob 1 C1089 OB6 10 -1.057255 16.000000 - 11 obts 1 C1089 OBT22 11 -1.176055 16.000000 - 12 obts 1 C1089 OBT23 12 -1.176055 16.000000 - 13 obts 1 C1089 OBT9 13 -1.176055 16.000000 - 14 obts 1 C1089 OBT21 14 -1.176055 16.000000 - 15 ao 1 C1089 AO3 15 1.575000 26.980000 - 16 ao 1 C1089 AO4 16 1.575000 26.980000 - 17 ao 1 C1089 AO1 17 1.575000 26.980000 - 18 mgo 1 C1089 MGO2 18 1.360000 24.310000 - 19 oh 1 C1089 OH4 19 -0.957256 16.000000 - 20 ohs 1 C1089 OHS23 20 -1.088056 16.000000 - 21 ohs 1 C1089 OHS12 21 -1.088056 16.000000 - 22 oh 1 C1089 OH3 22 -0.957256 16.000000 - 23 ohs 1 C1089 OHS2 23 -1.088056 16.000000 - 24 oh 1 C1089 OH41 24 -0.957256 16.000000 - 25 oh 1 C1089 OH34 25 -0.957256 16.000000 - 26 ohs 1 C1089 OHS1 26 -1.088056 16.000000 - 27 ho 1 C1089 HO2 27 0.425000 1.008000 - 28 ho 1 C1089 HO41 28 0.425000 1.008000 - 29 ho 1 C1089 HO34 29 0.425000 1.008000 - 30 ho 1 C1089 HO3 30 0.425000 1.008000 - 31 ho 1 C1089 HO4 31 0.425000 1.008000 - 32 ho 1 C1089 HO23 32 0.425000 1.008000 - 33 ho 1 C1089 HO12 33 0.425000 1.008000 - 34 ho 1 C1089 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1090.gro b/package/ClayCode/data/data/UCS/CD11/C1090.gro deleted file mode 100644 index 0007c643..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1090.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1090 - 34 - 1C1090 ST1 1 0.237 0.749 0.065 - 1C1090 FET2 2 -0.015 0.594 0.067 - 1C1090 ST3 3 -0.022 0.301 0.065 - 1C1090 ST4 4 0.244 0.147 0.067 - 1C1090 OB11 5 0.225 0.751 0.226 - 1C1090 OB44 6 0.255 0.135 0.227 - 1C1090 OB14 7 0.258 0.000 0.000 - 1C1090OBT12 8 -0.156 0.651 0.021 - 1C1090 OB43 9 0.360 0.236 0.001 - 1C1090 OB6 10 0.480 0.304 0.226 - 1C1090OBT22 11 -0.005 0.582 0.227 - 1C1090OBT23 12 0.002 0.447 0.000 - 1C1090 OB9 13 0.100 0.204 0.021 - 1C1090OBT21 14 0.104 0.683 0.001 - 1C1090 AO3 15 0.061 0.433 0.332 - 1C1090 FEO4 16 0.321 0.283 0.332 - 1C1090 AO1 17 0.320 0.880 0.332 - 1C1090 FEO2 18 0.064 0.730 0.332 - 1C1090 OH4 19 0.223 0.413 0.232 - 1C1090 OH23 20 0.123 0.581 0.433 - 1C1090 OH12 21 0.164 0.855 0.431 - 1C1090 OH3 22 0.162 0.306 0.434 - 1C1090 OH2 23 -0.035 0.860 0.232 - 1C1090 OH41 24 0.379 0.134 0.433 - 1C1090 OH34 25 0.420 0.408 0.431 - 1C1090 OH1 26 -0.095 0.753 0.434 - 1C1090 HO2 27 0.015 0.940 0.233 - 1C1090 HO41 28 0.410 0.129 0.527 - 1C1090 HO34 29 0.400 0.434 0.522 - 1C1090 HO3 30 0.137 0.264 0.519 - 1C1090 HO4 31 0.272 0.497 0.233 - 1C1090 HO23 32 0.150 0.576 0.527 - 1C1090 HO12 33 0.136 0.880 0.522 - 1C1090 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1090.itp b/package/ClayCode/data/data/UCS/CD11/C1090.itp deleted file mode 100644 index 904ba0ac..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1090.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1090 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1090 ST1 1 2.100000 28.090000 - 2 fet 1 C1090 FET2 2 1.575002 55.850000 - 3 st 1 C1090 ST3 3 2.100000 28.090000 - 4 st 1 C1090 ST4 4 2.100000 28.090000 - 5 ob 1 C1090 OB11 5 -1.049989 16.000000 - 6 ob 1 C1090 OB44 6 -1.049989 16.000000 - 7 ob 1 C1090 OB14 7 -1.049989 16.000000 - 8 obts 1 C1090 OBT12 8 -1.168789 16.000000 - 9 ob 1 C1090 OB43 9 -1.049989 16.000000 - 10 ob 1 C1090 OB6 10 -1.049989 16.000000 - 11 obts 1 C1090 OBT22 11 -1.168789 16.000000 - 12 obts 1 C1090 OBT23 12 -1.168789 16.000000 - 13 ob 1 C1090 OB9 13 -1.049989 16.000000 - 14 obts 1 C1090 OBT21 14 -1.168789 16.000000 - 15 ao 1 C1090 AO3 15 1.575000 26.980000 - 16 feo 1 C1090 FEO4 16 1.575000 55.850000 - 17 ao 1 C1090 AO1 17 1.575000 26.980000 - 18 feo 1 C1090 FEO2 18 1.575000 55.850000 - 19 oh 1 C1090 OH4 19 -0.949989 16.000000 - 20 oh 1 C1090 OH23 20 -0.949989 16.000000 - 21 oh 1 C1090 OH12 21 -0.949989 16.000000 - 22 oh 1 C1090 OH3 22 -0.949989 16.000000 - 23 oh 1 C1090 OH2 23 -0.949989 16.000000 - 24 oh 1 C1090 OH41 24 -0.949989 16.000000 - 25 oh 1 C1090 OH34 25 -0.949989 16.000000 - 26 oh 1 C1090 OH1 26 -0.949989 16.000000 - 27 ho 1 C1090 HO2 27 0.425000 1.008000 - 28 ho 1 C1090 HO41 28 0.425000 1.008000 - 29 ho 1 C1090 HO34 29 0.425000 1.008000 - 30 ho 1 C1090 HO3 30 0.425000 1.008000 - 31 ho 1 C1090 HO4 31 0.425000 1.008000 - 32 ho 1 C1090 HO23 32 0.425000 1.008000 - 33 ho 1 C1090 HO12 33 0.425000 1.008000 - 34 ho 1 C1090 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1091.gro b/package/ClayCode/data/data/UCS/CD11/C1091.gro deleted file mode 100644 index 53f8a11a..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1091.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1091 - 34 - 1C1091 ST1 1 0.237 0.749 0.065 - 1C1091 FET2 2 -0.015 0.594 0.067 - 1C1091 ST3 3 -0.022 0.301 0.065 - 1C1091 ST4 4 0.244 0.147 0.067 - 1C1091OBO11 5 0.225 0.751 0.226 - 1C1091 OB44 6 0.255 0.135 0.227 - 1C1091 OB14 7 0.258 0.000 0.000 - 1C1091OBT12 8 -0.156 0.651 0.021 - 1C1091 OB43 9 0.360 0.236 0.001 - 1C1091 OB6 10 0.480 0.304 0.226 - 1C1091OBT22 11 -0.005 0.582 0.227 - 1C1091OBT23 12 0.002 0.447 0.000 - 1C1091 OB9 13 0.100 0.204 0.021 - 1C1091OBT21 14 0.104 0.683 0.001 - 1C1091 AO3 15 0.061 0.433 0.332 - 1C1091 FEO4 16 0.321 0.283 0.332 - 1C1091 AO1 17 0.320 0.880 0.332 - 1C1091 FE22 18 0.064 0.730 0.332 - 1C1091 OH4 19 0.223 0.413 0.232 - 1C1091OHS23 20 0.123 0.581 0.433 - 1C1091OHS12 21 0.164 0.855 0.431 - 1C1091 OH3 22 0.162 0.306 0.434 - 1C1091 OHS2 23 -0.035 0.860 0.232 - 1C1091 OH41 24 0.379 0.134 0.433 - 1C1091 OH34 25 0.420 0.408 0.431 - 1C1091 OHS1 26 -0.095 0.753 0.434 - 1C1091 HO2 27 0.015 0.940 0.233 - 1C1091 HO41 28 0.410 0.129 0.527 - 1C1091 HO34 29 0.400 0.434 0.522 - 1C1091 HO3 30 0.137 0.264 0.519 - 1C1091 HO4 31 0.272 0.497 0.233 - 1C1091 HO23 32 0.150 0.576 0.527 - 1C1091 HO12 33 0.136 0.880 0.522 - 1C1091 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1091.itp b/package/ClayCode/data/data/UCS/CD11/C1091.itp deleted file mode 100644 index c9d272e4..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1091.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1091 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1091 ST1 1 2.100000 28.090000 - 2 fet 1 C1091 FET2 2 1.575000 55.850000 - 3 st 1 C1091 ST3 3 2.100000 28.090000 - 4 st 1 C1091 ST4 4 2.100000 28.090000 - 5 obos 1 C1091 OBO11 5 -1.188066 16.000000 - 6 ob 1 C1091 OB44 6 -1.057266 16.000000 - 7 ob 1 C1091 OB14 7 -1.057266 16.000000 - 8 obts 1 C1091 OBT12 8 -1.176066 16.000000 - 9 ob 1 C1091 OB43 9 -1.057266 16.000000 - 10 ob 1 C1091 OB6 10 -1.057266 16.000000 - 11 obts 1 C1091 OBT22 11 -1.176066 16.000000 - 12 obts 1 C1091 OBT23 12 -1.176066 16.000000 - 13 ob 1 C1091 OB9 13 -1.057266 16.000000 - 14 obts 1 C1091 OBT21 14 -1.176066 16.000000 - 15 ao 1 C1091 AO3 15 1.575000 26.980000 - 16 feo 1 C1091 FEO4 16 1.575000 55.850000 - 17 ao 1 C1091 AO1 17 1.575000 26.980000 - 18 fe2 1 C1091 FE22 18 1.360000 55.850000 - 19 oh 1 C1091 OH4 19 -0.957267 16.000000 - 20 ohs 1 C1091 OHS23 20 -1.088068 16.000000 - 21 ohs 1 C1091 OHS12 21 -1.088068 16.000000 - 22 oh 1 C1091 OH3 22 -0.957267 16.000000 - 23 ohs 1 C1091 OHS2 23 -1.088068 16.000000 - 24 oh 1 C1091 OH41 24 -0.957267 16.000000 - 25 oh 1 C1091 OH34 25 -0.957267 16.000000 - 26 ohs 1 C1091 OHS1 26 -1.088068 16.000000 - 27 ho 1 C1091 HO2 27 0.425000 1.008000 - 28 ho 1 C1091 HO41 28 0.425000 1.008000 - 29 ho 1 C1091 HO34 29 0.425000 1.008000 - 30 ho 1 C1091 HO3 30 0.425000 1.008000 - 31 ho 1 C1091 HO4 31 0.425000 1.008000 - 32 ho 1 C1091 HO23 32 0.425000 1.008000 - 33 ho 1 C1091 HO12 33 0.425000 1.008000 - 34 ho 1 C1091 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1092.gro b/package/ClayCode/data/data/UCS/CD11/C1092.gro deleted file mode 100644 index 8a0d8702..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1092.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1092 - 34 - 1C1092 ST1 1 0.237 0.749 0.065 - 1C1092 FET2 2 -0.015 0.594 0.067 - 1C1092 ST3 3 -0.022 0.301 0.065 - 1C1092 ST4 4 0.244 0.147 0.067 - 1C1092OBO11 5 0.225 0.751 0.226 - 1C1092 OB44 6 0.255 0.135 0.227 - 1C1092 OB14 7 0.258 0.000 0.000 - 1C1092OBT12 8 -0.156 0.651 0.021 - 1C1092 OB43 9 0.360 0.236 0.001 - 1C1092 OB6 10 0.480 0.304 0.226 - 1C1092OBT22 11 -0.005 0.582 0.227 - 1C1092OBT23 12 0.002 0.447 0.000 - 1C1092 OB9 13 0.100 0.204 0.021 - 1C1092OBT21 14 0.104 0.683 0.001 - 1C1092 AO3 15 0.061 0.433 0.332 - 1C1092 FEO4 16 0.321 0.283 0.332 - 1C1092 AO1 17 0.320 0.880 0.332 - 1C1092 MGO2 18 0.064 0.730 0.332 - 1C1092 OH4 19 0.223 0.413 0.232 - 1C1092OHS23 20 0.123 0.581 0.433 - 1C1092OHS12 21 0.164 0.855 0.431 - 1C1092 OH3 22 0.162 0.306 0.434 - 1C1092 OHS2 23 -0.035 0.860 0.232 - 1C1092 OH41 24 0.379 0.134 0.433 - 1C1092 OH34 25 0.420 0.408 0.431 - 1C1092 OHS1 26 -0.095 0.753 0.434 - 1C1092 HO2 27 0.015 0.940 0.233 - 1C1092 HO41 28 0.410 0.129 0.527 - 1C1092 HO34 29 0.400 0.434 0.522 - 1C1092 HO3 30 0.137 0.264 0.519 - 1C1092 HO4 31 0.272 0.497 0.233 - 1C1092 HO23 32 0.150 0.576 0.527 - 1C1092 HO12 33 0.136 0.880 0.522 - 1C1092 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1092.itp b/package/ClayCode/data/data/UCS/CD11/C1092.itp deleted file mode 100644 index 63e1ccb2..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1092.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1092 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1092 ST1 1 2.100000 28.090000 - 2 fet 1 C1092 FET2 2 1.575000 55.850000 - 3 st 1 C1092 ST3 3 2.100000 28.090000 - 4 st 1 C1092 ST4 4 2.100000 28.090000 - 5 obos 1 C1092 OBO11 5 -1.188066 16.000000 - 6 ob 1 C1092 OB44 6 -1.057266 16.000000 - 7 ob 1 C1092 OB14 7 -1.057266 16.000000 - 8 obts 1 C1092 OBT12 8 -1.176066 16.000000 - 9 ob 1 C1092 OB43 9 -1.057266 16.000000 - 10 ob 1 C1092 OB6 10 -1.057266 16.000000 - 11 obts 1 C1092 OBT22 11 -1.176066 16.000000 - 12 obts 1 C1092 OBT23 12 -1.176066 16.000000 - 13 ob 1 C1092 OB9 13 -1.057266 16.000000 - 14 obts 1 C1092 OBT21 14 -1.176066 16.000000 - 15 ao 1 C1092 AO3 15 1.575000 26.980000 - 16 feo 1 C1092 FEO4 16 1.575000 55.850000 - 17 ao 1 C1092 AO1 17 1.575000 26.980000 - 18 mgo 1 C1092 MGO2 18 1.360000 24.310000 - 19 oh 1 C1092 OH4 19 -0.957267 16.000000 - 20 ohs 1 C1092 OHS23 20 -1.088068 16.000000 - 21 ohs 1 C1092 OHS12 21 -1.088068 16.000000 - 22 oh 1 C1092 OH3 22 -0.957267 16.000000 - 23 ohs 1 C1092 OHS2 23 -1.088068 16.000000 - 24 oh 1 C1092 OH41 24 -0.957267 16.000000 - 25 oh 1 C1092 OH34 25 -0.957267 16.000000 - 26 ohs 1 C1092 OHS1 26 -1.088068 16.000000 - 27 ho 1 C1092 HO2 27 0.425000 1.008000 - 28 ho 1 C1092 HO41 28 0.425000 1.008000 - 29 ho 1 C1092 HO34 29 0.425000 1.008000 - 30 ho 1 C1092 HO3 30 0.425000 1.008000 - 31 ho 1 C1092 HO4 31 0.425000 1.008000 - 32 ho 1 C1092 HO23 32 0.425000 1.008000 - 33 ho 1 C1092 HO12 33 0.425000 1.008000 - 34 ho 1 C1092 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1093.gro b/package/ClayCode/data/data/UCS/CD11/C1093.gro deleted file mode 100644 index 33aa197b..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1093.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1093 - 34 - 1C1093 ST1 1 0.237 0.749 0.065 - 1C1093 FET2 2 -0.015 0.594 0.067 - 1C1093 ST3 3 -0.022 0.301 0.065 - 1C1093 ST4 4 0.244 0.147 0.067 - 1C1093 OB11 5 0.225 0.751 0.226 - 1C1093OBO44 6 0.255 0.135 0.227 - 1C1093 OB14 7 0.258 0.000 0.000 - 1C1093OBT12 8 -0.156 0.651 0.021 - 1C1093 OB43 9 0.360 0.236 0.001 - 1C1093 OBO6 10 0.480 0.304 0.226 - 1C1093OBT22 11 -0.005 0.582 0.227 - 1C1093OBT23 12 0.002 0.447 0.000 - 1C1093 OB9 13 0.100 0.204 0.021 - 1C1093OBT21 14 0.104 0.683 0.001 - 1C1093 AO3 15 0.061 0.433 0.332 - 1C1093 FE24 16 0.321 0.283 0.332 - 1C1093 AO1 17 0.320 0.880 0.332 - 1C1093 FEO2 18 0.064 0.730 0.332 - 1C1093 OHS4 19 0.223 0.413 0.232 - 1C1093 OH23 20 0.123 0.581 0.433 - 1C1093 OH12 21 0.164 0.855 0.431 - 1C1093 OHS3 22 0.162 0.306 0.434 - 1C1093 OH2 23 -0.035 0.860 0.232 - 1C1093OHS41 24 0.379 0.134 0.433 - 1C1093OHS34 25 0.420 0.408 0.431 - 1C1093 OH1 26 -0.095 0.753 0.434 - 1C1093 HO2 27 0.015 0.940 0.233 - 1C1093 HO41 28 0.410 0.129 0.527 - 1C1093 HO34 29 0.400 0.434 0.522 - 1C1093 HO3 30 0.137 0.264 0.519 - 1C1093 HO4 31 0.272 0.497 0.233 - 1C1093 HO23 32 0.150 0.576 0.527 - 1C1093 HO12 33 0.136 0.880 0.522 - 1C1093 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1093.itp b/package/ClayCode/data/data/UCS/CD11/C1093.itp deleted file mode 100644 index ff9535a0..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1093.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1093 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1093 ST1 1 2.100000 28.090000 - 2 fet 1 C1093 FET2 2 1.575000 55.850000 - 3 st 1 C1093 ST3 3 2.100000 28.090000 - 4 st 1 C1093 ST4 4 2.100000 28.090000 - 5 ob 1 C1093 OB11 5 -1.050000 16.000000 - 6 obos 1 C1093 OBO44 6 -1.180800 16.000000 - 7 ob 1 C1093 OB14 7 -1.050000 16.000000 - 8 obts 1 C1093 OBT12 8 -1.168800 16.000000 - 9 ob 1 C1093 OB43 9 -1.050000 16.000000 - 10 obos 1 C1093 OBO6 10 -1.180800 16.000000 - 11 obts 1 C1093 OBT22 11 -1.168800 16.000000 - 12 obts 1 C1093 OBT23 12 -1.168800 16.000000 - 13 ob 1 C1093 OB9 13 -1.050000 16.000000 - 14 obts 1 C1093 OBT21 14 -1.168800 16.000000 - 15 ao 1 C1093 AO3 15 1.575000 26.980000 - 16 fe2 1 C1093 FE24 16 1.360000 55.850000 - 17 ao 1 C1093 AO1 17 1.575000 26.980000 - 18 feo 1 C1093 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1093 OHS4 19 -1.080800 16.000000 - 20 oh 1 C1093 OH23 20 -0.950000 16.000000 - 21 oh 1 C1093 OH12 21 -0.950000 16.000000 - 22 ohs 1 C1093 OHS3 22 -1.080800 16.000000 - 23 oh 1 C1093 OH2 23 -0.950000 16.000000 - 24 ohs 1 C1093 OHS41 24 -1.080800 16.000000 - 25 ohs 1 C1093 OHS34 25 -1.080800 16.000000 - 26 oh 1 C1093 OH1 26 -0.950000 16.000000 - 27 ho 1 C1093 HO2 27 0.425000 1.008000 - 28 ho 1 C1093 HO41 28 0.425000 1.008000 - 29 ho 1 C1093 HO34 29 0.425000 1.008000 - 30 ho 1 C1093 HO3 30 0.425000 1.008000 - 31 ho 1 C1093 HO4 31 0.425000 1.008000 - 32 ho 1 C1093 HO23 32 0.425000 1.008000 - 33 ho 1 C1093 HO12 33 0.425000 1.008000 - 34 ho 1 C1093 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1094.gro b/package/ClayCode/data/data/UCS/CD11/C1094.gro deleted file mode 100644 index 8e6f9556..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1094.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1094 - 34 - 1C1094 ST1 1 0.237 0.749 0.065 - 1C1094 FET2 2 -0.015 0.594 0.067 - 1C1094 ST3 3 -0.022 0.301 0.065 - 1C1094 ST4 4 0.244 0.147 0.067 - 1C1094 OB11 5 0.225 0.751 0.226 - 1C1094OBO44 6 0.255 0.135 0.227 - 1C1094 OB14 7 0.258 0.000 0.000 - 1C1094OBT12 8 -0.156 0.651 0.021 - 1C1094 OB43 9 0.360 0.236 0.001 - 1C1094 OBO6 10 0.480 0.304 0.226 - 1C1094OBT22 11 -0.005 0.582 0.227 - 1C1094OBT23 12 0.002 0.447 0.000 - 1C1094 OB9 13 0.100 0.204 0.021 - 1C1094OBT21 14 0.104 0.683 0.001 - 1C1094 AO3 15 0.061 0.433 0.332 - 1C1094 MGO4 16 0.321 0.283 0.332 - 1C1094 AO1 17 0.320 0.880 0.332 - 1C1094 FEO2 18 0.064 0.730 0.332 - 1C1094 OHS4 19 0.223 0.413 0.232 - 1C1094 OH23 20 0.123 0.581 0.433 - 1C1094 OH12 21 0.164 0.855 0.431 - 1C1094 OHS3 22 0.162 0.306 0.434 - 1C1094 OH2 23 -0.035 0.860 0.232 - 1C1094OHS41 24 0.379 0.134 0.433 - 1C1094OHS34 25 0.420 0.408 0.431 - 1C1094 OH1 26 -0.095 0.753 0.434 - 1C1094 HO2 27 0.015 0.940 0.233 - 1C1094 HO41 28 0.410 0.129 0.527 - 1C1094 HO34 29 0.400 0.434 0.522 - 1C1094 HO3 30 0.137 0.264 0.519 - 1C1094 HO4 31 0.272 0.497 0.233 - 1C1094 HO23 32 0.150 0.576 0.527 - 1C1094 HO12 33 0.136 0.880 0.522 - 1C1094 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1094.itp b/package/ClayCode/data/data/UCS/CD11/C1094.itp deleted file mode 100644 index 0614f490..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1094.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1094 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1094 ST1 1 2.100000 28.090000 - 2 fet 1 C1094 FET2 2 1.575000 55.850000 - 3 st 1 C1094 ST3 3 2.100000 28.090000 - 4 st 1 C1094 ST4 4 2.100000 28.090000 - 5 ob 1 C1094 OB11 5 -1.050000 16.000000 - 6 obos 1 C1094 OBO44 6 -1.180800 16.000000 - 7 ob 1 C1094 OB14 7 -1.050000 16.000000 - 8 obts 1 C1094 OBT12 8 -1.168800 16.000000 - 9 ob 1 C1094 OB43 9 -1.050000 16.000000 - 10 obos 1 C1094 OBO6 10 -1.180800 16.000000 - 11 obts 1 C1094 OBT22 11 -1.168800 16.000000 - 12 obts 1 C1094 OBT23 12 -1.168800 16.000000 - 13 ob 1 C1094 OB9 13 -1.050000 16.000000 - 14 obts 1 C1094 OBT21 14 -1.168800 16.000000 - 15 ao 1 C1094 AO3 15 1.575000 26.980000 - 16 mgo 1 C1094 MGO4 16 1.360000 24.310000 - 17 ao 1 C1094 AO1 17 1.575000 26.980000 - 18 feo 1 C1094 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1094 OHS4 19 -1.080800 16.000000 - 20 oh 1 C1094 OH23 20 -0.950000 16.000000 - 21 oh 1 C1094 OH12 21 -0.950000 16.000000 - 22 ohs 1 C1094 OHS3 22 -1.080800 16.000000 - 23 oh 1 C1094 OH2 23 -0.950000 16.000000 - 24 ohs 1 C1094 OHS41 24 -1.080800 16.000000 - 25 ohs 1 C1094 OHS34 25 -1.080800 16.000000 - 26 oh 1 C1094 OH1 26 -0.950000 16.000000 - 27 ho 1 C1094 HO2 27 0.425000 1.008000 - 28 ho 1 C1094 HO41 28 0.425000 1.008000 - 29 ho 1 C1094 HO34 29 0.425000 1.008000 - 30 ho 1 C1094 HO3 30 0.425000 1.008000 - 31 ho 1 C1094 HO4 31 0.425000 1.008000 - 32 ho 1 C1094 HO23 32 0.425000 1.008000 - 33 ho 1 C1094 HO12 33 0.425000 1.008000 - 34 ho 1 C1094 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1095.gro b/package/ClayCode/data/data/UCS/CD11/C1095.gro deleted file mode 100644 index 220fd243..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1095.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1095 - 34 - 1C1095 ST1 1 0.237 0.749 0.065 - 1C1095 FET2 2 -0.015 0.594 0.067 - 1C1095 ST3 3 -0.022 0.301 0.065 - 1C1095 ST4 4 0.244 0.147 0.067 - 1C1095OBO11 5 0.225 0.751 0.226 - 1C1095OBO44 6 0.255 0.135 0.227 - 1C1095 OB14 7 0.258 0.000 0.000 - 1C1095OBT12 8 -0.156 0.651 0.021 - 1C1095 OB43 9 0.360 0.236 0.001 - 1C1095 OBO6 10 0.480 0.304 0.226 - 1C1095OBT22 11 -0.005 0.582 0.227 - 1C1095OBT23 12 0.002 0.447 0.000 - 1C1095 OB9 13 0.100 0.204 0.021 - 1C1095OBT21 14 0.104 0.683 0.001 - 1C1095 AO3 15 0.061 0.433 0.332 - 1C1095 FE24 16 0.321 0.283 0.332 - 1C1095 AO1 17 0.320 0.880 0.332 - 1C1095 FE22 18 0.064 0.730 0.332 - 1C1095 OHS4 19 0.223 0.413 0.232 - 1C1095OHS23 20 0.123 0.581 0.433 - 1C1095OHS12 21 0.164 0.855 0.431 - 1C1095 OHS3 22 0.162 0.306 0.434 - 1C1095 OHS2 23 -0.035 0.860 0.232 - 1C1095OHS41 24 0.379 0.134 0.433 - 1C1095OHS34 25 0.420 0.408 0.431 - 1C1095 OHS1 26 -0.095 0.753 0.434 - 1C1095 HO2 27 0.015 0.940 0.233 - 1C1095 HO41 28 0.410 0.129 0.527 - 1C1095 HO34 29 0.400 0.434 0.522 - 1C1095 HO3 30 0.137 0.264 0.519 - 1C1095 HO4 31 0.272 0.497 0.233 - 1C1095 HO23 32 0.150 0.576 0.527 - 1C1095 HO12 33 0.136 0.880 0.522 - 1C1095 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1095.itp b/package/ClayCode/data/data/UCS/CD11/C1095.itp deleted file mode 100644 index e24fd9dc..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1095.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1095 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1095 ST1 1 2.100000 28.090000 - 2 fet 1 C1095 FET2 2 1.575000 55.850000 - 3 st 1 C1095 ST3 3 2.100000 28.090000 - 4 st 1 C1095 ST4 4 2.100000 28.090000 - 5 obos 1 C1095 OBO11 5 -1.188078 16.000000 - 6 obos 1 C1095 OBO44 6 -1.188078 16.000000 - 7 ob 1 C1095 OB14 7 -1.057278 16.000000 - 8 obts 1 C1095 OBT12 8 -1.176077 16.000000 - 9 ob 1 C1095 OB43 9 -1.057278 16.000000 - 10 obos 1 C1095 OBO6 10 -1.188078 16.000000 - 11 obts 1 C1095 OBT22 11 -1.176077 16.000000 - 12 obts 1 C1095 OBT23 12 -1.176077 16.000000 - 13 ob 1 C1095 OB9 13 -1.057278 16.000000 - 14 obts 1 C1095 OBT21 14 -1.176077 16.000000 - 15 ao 1 C1095 AO3 15 1.575000 26.980000 - 16 fe2 1 C1095 FE24 16 1.360000 55.850000 - 17 ao 1 C1095 AO1 17 1.575000 26.980000 - 18 fe2 1 C1095 FE22 18 1.360000 55.850000 - 19 ohs 1 C1095 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1095 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1095 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1095 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1095 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1095 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1095 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1095 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1095 HO2 27 0.425000 1.008000 - 28 ho 1 C1095 HO41 28 0.425000 1.008000 - 29 ho 1 C1095 HO34 29 0.425000 1.008000 - 30 ho 1 C1095 HO3 30 0.425000 1.008000 - 31 ho 1 C1095 HO4 31 0.425000 1.008000 - 32 ho 1 C1095 HO23 32 0.425000 1.008000 - 33 ho 1 C1095 HO12 33 0.425000 1.008000 - 34 ho 1 C1095 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1096.gro b/package/ClayCode/data/data/UCS/CD11/C1096.gro deleted file mode 100644 index 73f0c27d..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1096.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1096 - 34 - 1C1096 ST1 1 0.237 0.749 0.065 - 1C1096 FET2 2 -0.015 0.594 0.067 - 1C1096 ST3 3 -0.022 0.301 0.065 - 1C1096 ST4 4 0.244 0.147 0.067 - 1C1096OBO11 5 0.225 0.751 0.226 - 1C1096OBO44 6 0.255 0.135 0.227 - 1C1096 OB14 7 0.258 0.000 0.000 - 1C1096OBT12 8 -0.156 0.651 0.021 - 1C1096 OB43 9 0.360 0.236 0.001 - 1C1096 OBO6 10 0.480 0.304 0.226 - 1C1096OBT22 11 -0.005 0.582 0.227 - 1C1096OBT23 12 0.002 0.447 0.000 - 1C1096 OB9 13 0.100 0.204 0.021 - 1C1096OBT21 14 0.104 0.683 0.001 - 1C1096 AO3 15 0.061 0.433 0.332 - 1C1096 FE24 16 0.321 0.283 0.332 - 1C1096 AO1 17 0.320 0.880 0.332 - 1C1096 MGO2 18 0.064 0.730 0.332 - 1C1096 OHS4 19 0.223 0.413 0.232 - 1C1096OHS23 20 0.123 0.581 0.433 - 1C1096OHS12 21 0.164 0.855 0.431 - 1C1096 OHS3 22 0.162 0.306 0.434 - 1C1096 OHS2 23 -0.035 0.860 0.232 - 1C1096OHS41 24 0.379 0.134 0.433 - 1C1096OHS34 25 0.420 0.408 0.431 - 1C1096 OHS1 26 -0.095 0.753 0.434 - 1C1096 HO2 27 0.015 0.940 0.233 - 1C1096 HO41 28 0.410 0.129 0.527 - 1C1096 HO34 29 0.400 0.434 0.522 - 1C1096 HO3 30 0.137 0.264 0.519 - 1C1096 HO4 31 0.272 0.497 0.233 - 1C1096 HO23 32 0.150 0.576 0.527 - 1C1096 HO12 33 0.136 0.880 0.522 - 1C1096 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1096.itp b/package/ClayCode/data/data/UCS/CD11/C1096.itp deleted file mode 100644 index 4358bd4e..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1096.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1096 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1096 ST1 1 2.100000 28.090000 - 2 fet 1 C1096 FET2 2 1.575000 55.850000 - 3 st 1 C1096 ST3 3 2.100000 28.090000 - 4 st 1 C1096 ST4 4 2.100000 28.090000 - 5 obos 1 C1096 OBO11 5 -1.188078 16.000000 - 6 obos 1 C1096 OBO44 6 -1.188078 16.000000 - 7 ob 1 C1096 OB14 7 -1.057278 16.000000 - 8 obts 1 C1096 OBT12 8 -1.176077 16.000000 - 9 ob 1 C1096 OB43 9 -1.057278 16.000000 - 10 obos 1 C1096 OBO6 10 -1.188078 16.000000 - 11 obts 1 C1096 OBT22 11 -1.176077 16.000000 - 12 obts 1 C1096 OBT23 12 -1.176077 16.000000 - 13 ob 1 C1096 OB9 13 -1.057278 16.000000 - 14 obts 1 C1096 OBT21 14 -1.176077 16.000000 - 15 ao 1 C1096 AO3 15 1.575000 26.980000 - 16 fe2 1 C1096 FE24 16 1.360000 55.850000 - 17 ao 1 C1096 AO1 17 1.575000 26.980000 - 18 mgo 1 C1096 MGO2 18 1.360000 24.310000 - 19 ohs 1 C1096 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1096 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1096 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1096 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1096 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1096 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1096 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1096 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1096 HO2 27 0.425000 1.008000 - 28 ho 1 C1096 HO41 28 0.425000 1.008000 - 29 ho 1 C1096 HO34 29 0.425000 1.008000 - 30 ho 1 C1096 HO3 30 0.425000 1.008000 - 31 ho 1 C1096 HO4 31 0.425000 1.008000 - 32 ho 1 C1096 HO23 32 0.425000 1.008000 - 33 ho 1 C1096 HO12 33 0.425000 1.008000 - 34 ho 1 C1096 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1097.gro b/package/ClayCode/data/data/UCS/CD11/C1097.gro deleted file mode 100644 index dc8c62b1..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1097.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1097 - 34 - 1C1097 ST1 1 0.237 0.749 0.065 - 1C1097 FET2 2 -0.015 0.594 0.067 - 1C1097 ST3 3 -0.022 0.301 0.065 - 1C1097 ST4 4 0.244 0.147 0.067 - 1C1097OBO11 5 0.225 0.751 0.226 - 1C1097OBO44 6 0.255 0.135 0.227 - 1C1097 OB14 7 0.258 0.000 0.000 - 1C1097OBT12 8 -0.156 0.651 0.021 - 1C1097 OB43 9 0.360 0.236 0.001 - 1C1097 OBO6 10 0.480 0.304 0.226 - 1C1097OBT22 11 -0.005 0.582 0.227 - 1C1097OBT23 12 0.002 0.447 0.000 - 1C1097 OB9 13 0.100 0.204 0.021 - 1C1097OBT21 14 0.104 0.683 0.001 - 1C1097 AO3 15 0.061 0.433 0.332 - 1C1097 MGO4 16 0.321 0.283 0.332 - 1C1097 AO1 17 0.320 0.880 0.332 - 1C1097 FE22 18 0.064 0.730 0.332 - 1C1097 OHS4 19 0.223 0.413 0.232 - 1C1097OHS23 20 0.123 0.581 0.433 - 1C1097OHS12 21 0.164 0.855 0.431 - 1C1097 OHS3 22 0.162 0.306 0.434 - 1C1097 OHS2 23 -0.035 0.860 0.232 - 1C1097OHS41 24 0.379 0.134 0.433 - 1C1097OHS34 25 0.420 0.408 0.431 - 1C1097 OHS1 26 -0.095 0.753 0.434 - 1C1097 HO2 27 0.015 0.940 0.233 - 1C1097 HO41 28 0.410 0.129 0.527 - 1C1097 HO34 29 0.400 0.434 0.522 - 1C1097 HO3 30 0.137 0.264 0.519 - 1C1097 HO4 31 0.272 0.497 0.233 - 1C1097 HO23 32 0.150 0.576 0.527 - 1C1097 HO12 33 0.136 0.880 0.522 - 1C1097 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1097.itp b/package/ClayCode/data/data/UCS/CD11/C1097.itp deleted file mode 100644 index 59c0f920..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1097.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1097 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1097 ST1 1 2.100000 28.090000 - 2 fet 1 C1097 FET2 2 1.575000 55.850000 - 3 st 1 C1097 ST3 3 2.100000 28.090000 - 4 st 1 C1097 ST4 4 2.100000 28.090000 - 5 obos 1 C1097 OBO11 5 -1.188078 16.000000 - 6 obos 1 C1097 OBO44 6 -1.188078 16.000000 - 7 ob 1 C1097 OB14 7 -1.057278 16.000000 - 8 obts 1 C1097 OBT12 8 -1.176077 16.000000 - 9 ob 1 C1097 OB43 9 -1.057278 16.000000 - 10 obos 1 C1097 OBO6 10 -1.188078 16.000000 - 11 obts 1 C1097 OBT22 11 -1.176077 16.000000 - 12 obts 1 C1097 OBT23 12 -1.176077 16.000000 - 13 ob 1 C1097 OB9 13 -1.057278 16.000000 - 14 obts 1 C1097 OBT21 14 -1.176077 16.000000 - 15 ao 1 C1097 AO3 15 1.575000 26.980000 - 16 mgo 1 C1097 MGO4 16 1.360000 24.310000 - 17 ao 1 C1097 AO1 17 1.575000 26.980000 - 18 fe2 1 C1097 FE22 18 1.360000 55.850000 - 19 ohs 1 C1097 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1097 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1097 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1097 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1097 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1097 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1097 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1097 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1097 HO2 27 0.425000 1.008000 - 28 ho 1 C1097 HO41 28 0.425000 1.008000 - 29 ho 1 C1097 HO34 29 0.425000 1.008000 - 30 ho 1 C1097 HO3 30 0.425000 1.008000 - 31 ho 1 C1097 HO4 31 0.425000 1.008000 - 32 ho 1 C1097 HO23 32 0.425000 1.008000 - 33 ho 1 C1097 HO12 33 0.425000 1.008000 - 34 ho 1 C1097 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1098.gro b/package/ClayCode/data/data/UCS/CD11/C1098.gro deleted file mode 100644 index 20ae6db6..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1098.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1098 - 34 - 1C1098 ST1 1 0.237 0.749 0.065 - 1C1098 FET2 2 -0.015 0.594 0.067 - 1C1098 ST3 3 -0.022 0.301 0.065 - 1C1098 ST4 4 0.244 0.147 0.067 - 1C1098OBO11 5 0.225 0.751 0.226 - 1C1098OBO44 6 0.255 0.135 0.227 - 1C1098 OB14 7 0.258 0.000 0.000 - 1C1098OBT12 8 -0.156 0.651 0.021 - 1C1098 OB43 9 0.360 0.236 0.001 - 1C1098 OBO6 10 0.480 0.304 0.226 - 1C1098OBT22 11 -0.005 0.582 0.227 - 1C1098OBT23 12 0.002 0.447 0.000 - 1C1098 OB9 13 0.100 0.204 0.021 - 1C1098OBT21 14 0.104 0.683 0.001 - 1C1098 AO3 15 0.061 0.433 0.332 - 1C1098 MGO4 16 0.321 0.283 0.332 - 1C1098 AO1 17 0.320 0.880 0.332 - 1C1098 MGO2 18 0.064 0.730 0.332 - 1C1098 OHS4 19 0.223 0.413 0.232 - 1C1098OHS23 20 0.123 0.581 0.433 - 1C1098OHS12 21 0.164 0.855 0.431 - 1C1098 OHS3 22 0.162 0.306 0.434 - 1C1098 OHS2 23 -0.035 0.860 0.232 - 1C1098OHS41 24 0.379 0.134 0.433 - 1C1098OHS34 25 0.420 0.408 0.431 - 1C1098 OHS1 26 -0.095 0.753 0.434 - 1C1098 HO2 27 0.015 0.940 0.233 - 1C1098 HO41 28 0.410 0.129 0.527 - 1C1098 HO34 29 0.400 0.434 0.522 - 1C1098 HO3 30 0.137 0.264 0.519 - 1C1098 HO4 31 0.272 0.497 0.233 - 1C1098 HO23 32 0.150 0.576 0.527 - 1C1098 HO12 33 0.136 0.880 0.522 - 1C1098 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1098.itp b/package/ClayCode/data/data/UCS/CD11/C1098.itp deleted file mode 100644 index 7ffd31f2..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1098.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1098 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1098 ST1 1 2.100000 28.090000 - 2 fet 1 C1098 FET2 2 1.575000 55.850000 - 3 st 1 C1098 ST3 3 2.100000 28.090000 - 4 st 1 C1098 ST4 4 2.100000 28.090000 - 5 obos 1 C1098 OBO11 5 -1.188078 16.000000 - 6 obos 1 C1098 OBO44 6 -1.188078 16.000000 - 7 ob 1 C1098 OB14 7 -1.057278 16.000000 - 8 obts 1 C1098 OBT12 8 -1.176077 16.000000 - 9 ob 1 C1098 OB43 9 -1.057278 16.000000 - 10 obos 1 C1098 OBO6 10 -1.188078 16.000000 - 11 obts 1 C1098 OBT22 11 -1.176077 16.000000 - 12 obts 1 C1098 OBT23 12 -1.176077 16.000000 - 13 ob 1 C1098 OB9 13 -1.057278 16.000000 - 14 obts 1 C1098 OBT21 14 -1.176077 16.000000 - 15 ao 1 C1098 AO3 15 1.575000 26.980000 - 16 mgo 1 C1098 MGO4 16 1.360000 24.310000 - 17 ao 1 C1098 AO1 17 1.575000 26.980000 - 18 mgo 1 C1098 MGO2 18 1.360000 24.310000 - 19 ohs 1 C1098 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1098 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1098 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1098 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1098 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1098 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1098 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1098 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1098 HO2 27 0.425000 1.008000 - 28 ho 1 C1098 HO41 28 0.425000 1.008000 - 29 ho 1 C1098 HO34 29 0.425000 1.008000 - 30 ho 1 C1098 HO3 30 0.425000 1.008000 - 31 ho 1 C1098 HO4 31 0.425000 1.008000 - 32 ho 1 C1098 HO23 32 0.425000 1.008000 - 33 ho 1 C1098 HO12 33 0.425000 1.008000 - 34 ho 1 C1098 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1099.gro b/package/ClayCode/data/data/UCS/CD11/C1099.gro deleted file mode 100644 index 4c263606..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1099.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1099 - 34 - 1C1099 ST1 1 0.237 0.749 0.065 - 1C1099 ST2 2 -0.015 0.594 0.067 - 1C1099 ST3 3 -0.022 0.301 0.065 - 1C1099 FET4 4 0.244 0.147 0.067 - 1C1099 OB11 5 0.225 0.751 0.226 - 1C1099OBT44 6 0.255 0.135 0.227 - 1C1099OBT14 7 0.258 0.000 0.000 - 1C1099 OB12 8 -0.156 0.651 0.021 - 1C1099OBT43 9 0.360 0.236 0.001 - 1C1099 OB6 10 0.480 0.304 0.226 - 1C1099 OB22 11 -0.005 0.582 0.227 - 1C1099 OB23 12 0.002 0.447 0.000 - 1C1099 OBT9 13 0.100 0.204 0.021 - 1C1099 OB21 14 0.104 0.683 0.001 - 1C1099 AO3 15 0.061 0.433 0.332 - 1C1099 FEO4 16 0.321 0.283 0.332 - 1C1099 AO1 17 0.320 0.880 0.332 - 1C1099 FEO2 18 0.064 0.730 0.332 - 1C1099 OH4 19 0.223 0.413 0.232 - 1C1099 OH23 20 0.123 0.581 0.433 - 1C1099 OH12 21 0.164 0.855 0.431 - 1C1099 OH3 22 0.162 0.306 0.434 - 1C1099 OH2 23 -0.035 0.860 0.232 - 1C1099 OH41 24 0.379 0.134 0.433 - 1C1099 OH34 25 0.420 0.408 0.431 - 1C1099 OH1 26 -0.095 0.753 0.434 - 1C1099 HO2 27 0.015 0.940 0.233 - 1C1099 HO41 28 0.410 0.129 0.527 - 1C1099 HO34 29 0.400 0.434 0.522 - 1C1099 HO3 30 0.137 0.264 0.519 - 1C1099 HO4 31 0.272 0.497 0.233 - 1C1099 HO23 32 0.150 0.576 0.527 - 1C1099 HO12 33 0.136 0.880 0.522 - 1C1099 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1099.itp b/package/ClayCode/data/data/UCS/CD11/C1099.itp deleted file mode 100644 index 19bf9bc5..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1099.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1099 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1099 ST1 1 2.100000 28.090000 - 2 st 1 C1099 ST2 2 2.100000 28.090000 - 3 st 1 C1099 ST3 3 2.100000 28.090000 - 4 fet 1 C1099 FET4 4 1.575002 55.850000 - 5 ob 1 C1099 OB11 5 -1.049989 16.000000 - 6 obts 1 C1099 OBT44 6 -1.168789 16.000000 - 7 obts 1 C1099 OBT14 7 -1.168789 16.000000 - 8 ob 1 C1099 OB12 8 -1.049989 16.000000 - 9 obts 1 C1099 OBT43 9 -1.168789 16.000000 - 10 ob 1 C1099 OB6 10 -1.049989 16.000000 - 11 ob 1 C1099 OB22 11 -1.049989 16.000000 - 12 ob 1 C1099 OB23 12 -1.049989 16.000000 - 13 obts 1 C1099 OBT9 13 -1.168789 16.000000 - 14 ob 1 C1099 OB21 14 -1.049989 16.000000 - 15 ao 1 C1099 AO3 15 1.575000 26.980000 - 16 feo 1 C1099 FEO4 16 1.575000 55.850000 - 17 ao 1 C1099 AO1 17 1.575000 26.980000 - 18 feo 1 C1099 FEO2 18 1.575000 55.850000 - 19 oh 1 C1099 OH4 19 -0.949989 16.000000 - 20 oh 1 C1099 OH23 20 -0.949989 16.000000 - 21 oh 1 C1099 OH12 21 -0.949989 16.000000 - 22 oh 1 C1099 OH3 22 -0.949989 16.000000 - 23 oh 1 C1099 OH2 23 -0.949989 16.000000 - 24 oh 1 C1099 OH41 24 -0.949989 16.000000 - 25 oh 1 C1099 OH34 25 -0.949989 16.000000 - 26 oh 1 C1099 OH1 26 -0.949989 16.000000 - 27 ho 1 C1099 HO2 27 0.425000 1.008000 - 28 ho 1 C1099 HO41 28 0.425000 1.008000 - 29 ho 1 C1099 HO34 29 0.425000 1.008000 - 30 ho 1 C1099 HO3 30 0.425000 1.008000 - 31 ho 1 C1099 HO4 31 0.425000 1.008000 - 32 ho 1 C1099 HO23 32 0.425000 1.008000 - 33 ho 1 C1099 HO12 33 0.425000 1.008000 - 34 ho 1 C1099 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1100.gro b/package/ClayCode/data/data/UCS/CD11/C1100.gro deleted file mode 100644 index 10e462f7..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1100.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1100 - 34 - 1C1100 ST1 1 0.237 0.749 0.065 - 1C1100 ST2 2 -0.015 0.594 0.067 - 1C1100 ST3 3 -0.022 0.301 0.065 - 1C1100 FET4 4 0.244 0.147 0.067 - 1C1100OBO11 5 0.225 0.751 0.226 - 1C1100OBT44 6 0.255 0.135 0.227 - 1C1100OBT14 7 0.258 0.000 0.000 - 1C1100 OB12 8 -0.156 0.651 0.021 - 1C1100OBT43 9 0.360 0.236 0.001 - 1C1100 OB6 10 0.480 0.304 0.226 - 1C1100OBO22 11 -0.005 0.582 0.227 - 1C1100 OB23 12 0.002 0.447 0.000 - 1C1100 OBT9 13 0.100 0.204 0.021 - 1C1100 OB21 14 0.104 0.683 0.001 - 1C1100 AO3 15 0.061 0.433 0.332 - 1C1100 FEO4 16 0.321 0.283 0.332 - 1C1100 AO1 17 0.320 0.880 0.332 - 1C1100 FE22 18 0.064 0.730 0.332 - 1C1100 OH4 19 0.223 0.413 0.232 - 1C1100OHS23 20 0.123 0.581 0.433 - 1C1100OHS12 21 0.164 0.855 0.431 - 1C1100 OH3 22 0.162 0.306 0.434 - 1C1100 OHS2 23 -0.035 0.860 0.232 - 1C1100 OH41 24 0.379 0.134 0.433 - 1C1100 OH34 25 0.420 0.408 0.431 - 1C1100 OHS1 26 -0.095 0.753 0.434 - 1C1100 HO2 27 0.015 0.940 0.233 - 1C1100 HO41 28 0.410 0.129 0.527 - 1C1100 HO34 29 0.400 0.434 0.522 - 1C1100 HO3 30 0.137 0.264 0.519 - 1C1100 HO4 31 0.272 0.497 0.233 - 1C1100 HO23 32 0.150 0.576 0.527 - 1C1100 HO12 33 0.136 0.880 0.522 - 1C1100 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1100.itp b/package/ClayCode/data/data/UCS/CD11/C1100.itp deleted file mode 100644 index b9e6558a..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1100.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1100 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1100 ST1 1 2.100000 28.090000 - 2 st 1 C1100 ST2 2 2.100000 28.090000 - 3 st 1 C1100 ST3 3 2.100000 28.090000 - 4 fet 1 C1100 FET4 4 1.575000 55.850000 - 5 obos 1 C1100 OBO11 5 -1.180800 16.000000 - 6 obts 1 C1100 OBT44 6 -1.168800 16.000000 - 7 obts 1 C1100 OBT14 7 -1.168800 16.000000 - 8 ob 1 C1100 OB12 8 -1.050000 16.000000 - 9 obts 1 C1100 OBT43 9 -1.168800 16.000000 - 10 ob 1 C1100 OB6 10 -1.050000 16.000000 - 11 obos 1 C1100 OBO22 11 -1.180800 16.000000 - 12 ob 1 C1100 OB23 12 -1.050000 16.000000 - 13 obts 1 C1100 OBT9 13 -1.168800 16.000000 - 14 ob 1 C1100 OB21 14 -1.050000 16.000000 - 15 ao 1 C1100 AO3 15 1.575000 26.980000 - 16 feo 1 C1100 FEO4 16 1.575000 55.850000 - 17 ao 1 C1100 AO1 17 1.575000 26.980000 - 18 fe2 1 C1100 FE22 18 1.360000 55.850000 - 19 oh 1 C1100 OH4 19 -0.950000 16.000000 - 20 ohs 1 C1100 OHS23 20 -1.080800 16.000000 - 21 ohs 1 C1100 OHS12 21 -1.080800 16.000000 - 22 oh 1 C1100 OH3 22 -0.950000 16.000000 - 23 ohs 1 C1100 OHS2 23 -1.080800 16.000000 - 24 oh 1 C1100 OH41 24 -0.950000 16.000000 - 25 oh 1 C1100 OH34 25 -0.950000 16.000000 - 26 ohs 1 C1100 OHS1 26 -1.080800 16.000000 - 27 ho 1 C1100 HO2 27 0.425000 1.008000 - 28 ho 1 C1100 HO41 28 0.425000 1.008000 - 29 ho 1 C1100 HO34 29 0.425000 1.008000 - 30 ho 1 C1100 HO3 30 0.425000 1.008000 - 31 ho 1 C1100 HO4 31 0.425000 1.008000 - 32 ho 1 C1100 HO23 32 0.425000 1.008000 - 33 ho 1 C1100 HO12 33 0.425000 1.008000 - 34 ho 1 C1100 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1101.gro b/package/ClayCode/data/data/UCS/CD11/C1101.gro deleted file mode 100644 index fc703115..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1101.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1101 - 34 - 1C1101 ST1 1 0.237 0.749 0.065 - 1C1101 ST2 2 -0.015 0.594 0.067 - 1C1101 ST3 3 -0.022 0.301 0.065 - 1C1101 FET4 4 0.244 0.147 0.067 - 1C1101OBO11 5 0.225 0.751 0.226 - 1C1101OBT44 6 0.255 0.135 0.227 - 1C1101OBT14 7 0.258 0.000 0.000 - 1C1101 OB12 8 -0.156 0.651 0.021 - 1C1101OBT43 9 0.360 0.236 0.001 - 1C1101 OB6 10 0.480 0.304 0.226 - 1C1101OBO22 11 -0.005 0.582 0.227 - 1C1101 OB23 12 0.002 0.447 0.000 - 1C1101 OBT9 13 0.100 0.204 0.021 - 1C1101 OB21 14 0.104 0.683 0.001 - 1C1101 AO3 15 0.061 0.433 0.332 - 1C1101 FEO4 16 0.321 0.283 0.332 - 1C1101 AO1 17 0.320 0.880 0.332 - 1C1101 MGO2 18 0.064 0.730 0.332 - 1C1101 OH4 19 0.223 0.413 0.232 - 1C1101OHS23 20 0.123 0.581 0.433 - 1C1101OHS12 21 0.164 0.855 0.431 - 1C1101 OH3 22 0.162 0.306 0.434 - 1C1101 OHS2 23 -0.035 0.860 0.232 - 1C1101 OH41 24 0.379 0.134 0.433 - 1C1101 OH34 25 0.420 0.408 0.431 - 1C1101 OHS1 26 -0.095 0.753 0.434 - 1C1101 HO2 27 0.015 0.940 0.233 - 1C1101 HO41 28 0.410 0.129 0.527 - 1C1101 HO34 29 0.400 0.434 0.522 - 1C1101 HO3 30 0.137 0.264 0.519 - 1C1101 HO4 31 0.272 0.497 0.233 - 1C1101 HO23 32 0.150 0.576 0.527 - 1C1101 HO12 33 0.136 0.880 0.522 - 1C1101 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1101.itp b/package/ClayCode/data/data/UCS/CD11/C1101.itp deleted file mode 100644 index 18baffb0..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1101.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1101 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1101 ST1 1 2.100000 28.090000 - 2 st 1 C1101 ST2 2 2.100000 28.090000 - 3 st 1 C1101 ST3 3 2.100000 28.090000 - 4 fet 1 C1101 FET4 4 1.575000 55.850000 - 5 obos 1 C1101 OBO11 5 -1.180800 16.000000 - 6 obts 1 C1101 OBT44 6 -1.168800 16.000000 - 7 obts 1 C1101 OBT14 7 -1.168800 16.000000 - 8 ob 1 C1101 OB12 8 -1.050000 16.000000 - 9 obts 1 C1101 OBT43 9 -1.168800 16.000000 - 10 ob 1 C1101 OB6 10 -1.050000 16.000000 - 11 obos 1 C1101 OBO22 11 -1.180800 16.000000 - 12 ob 1 C1101 OB23 12 -1.050000 16.000000 - 13 obts 1 C1101 OBT9 13 -1.168800 16.000000 - 14 ob 1 C1101 OB21 14 -1.050000 16.000000 - 15 ao 1 C1101 AO3 15 1.575000 26.980000 - 16 feo 1 C1101 FEO4 16 1.575000 55.850000 - 17 ao 1 C1101 AO1 17 1.575000 26.980000 - 18 mgo 1 C1101 MGO2 18 1.360000 24.310000 - 19 oh 1 C1101 OH4 19 -0.950000 16.000000 - 20 ohs 1 C1101 OHS23 20 -1.080800 16.000000 - 21 ohs 1 C1101 OHS12 21 -1.080800 16.000000 - 22 oh 1 C1101 OH3 22 -0.950000 16.000000 - 23 ohs 1 C1101 OHS2 23 -1.080800 16.000000 - 24 oh 1 C1101 OH41 24 -0.950000 16.000000 - 25 oh 1 C1101 OH34 25 -0.950000 16.000000 - 26 ohs 1 C1101 OHS1 26 -1.080800 16.000000 - 27 ho 1 C1101 HO2 27 0.425000 1.008000 - 28 ho 1 C1101 HO41 28 0.425000 1.008000 - 29 ho 1 C1101 HO34 29 0.425000 1.008000 - 30 ho 1 C1101 HO3 30 0.425000 1.008000 - 31 ho 1 C1101 HO4 31 0.425000 1.008000 - 32 ho 1 C1101 HO23 32 0.425000 1.008000 - 33 ho 1 C1101 HO12 33 0.425000 1.008000 - 34 ho 1 C1101 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1102.gro b/package/ClayCode/data/data/UCS/CD11/C1102.gro deleted file mode 100644 index 371b1536..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1102.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1102 - 34 - 1C1102 ST1 1 0.237 0.749 0.065 - 1C1102 ST2 2 -0.015 0.594 0.067 - 1C1102 ST3 3 -0.022 0.301 0.065 - 1C1102 FET4 4 0.244 0.147 0.067 - 1C1102 OB11 5 0.225 0.751 0.226 - 1C1102OBT44 6 0.255 0.135 0.227 - 1C1102OBT14 7 0.258 0.000 0.000 - 1C1102 OB12 8 -0.156 0.651 0.021 - 1C1102OBT43 9 0.360 0.236 0.001 - 1C1102 OBO6 10 0.480 0.304 0.226 - 1C1102 OB22 11 -0.005 0.582 0.227 - 1C1102 OB23 12 0.002 0.447 0.000 - 1C1102 OBT9 13 0.100 0.204 0.021 - 1C1102 OB21 14 0.104 0.683 0.001 - 1C1102 AO3 15 0.061 0.433 0.332 - 1C1102 FE24 16 0.321 0.283 0.332 - 1C1102 AO1 17 0.320 0.880 0.332 - 1C1102 FEO2 18 0.064 0.730 0.332 - 1C1102 OHS4 19 0.223 0.413 0.232 - 1C1102 OH23 20 0.123 0.581 0.433 - 1C1102 OH12 21 0.164 0.855 0.431 - 1C1102 OHS3 22 0.162 0.306 0.434 - 1C1102 OH2 23 -0.035 0.860 0.232 - 1C1102OHS41 24 0.379 0.134 0.433 - 1C1102OHS34 25 0.420 0.408 0.431 - 1C1102 OH1 26 -0.095 0.753 0.434 - 1C1102 HO2 27 0.015 0.940 0.233 - 1C1102 HO41 28 0.410 0.129 0.527 - 1C1102 HO34 29 0.400 0.434 0.522 - 1C1102 HO3 30 0.137 0.264 0.519 - 1C1102 HO4 31 0.272 0.497 0.233 - 1C1102 HO23 32 0.150 0.576 0.527 - 1C1102 HO12 33 0.136 0.880 0.522 - 1C1102 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1102.itp b/package/ClayCode/data/data/UCS/CD11/C1102.itp deleted file mode 100644 index 5cb79ac4..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1102.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1102 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1102 ST1 1 2.100000 28.090000 - 2 st 1 C1102 ST2 2 2.100000 28.090000 - 3 st 1 C1102 ST3 3 2.100000 28.090000 - 4 fet 1 C1102 FET4 4 1.575000 55.850000 - 5 ob 1 C1102 OB11 5 -1.057266 16.000000 - 6 obts 1 C1102 OBT44 6 -1.176066 16.000000 - 7 obts 1 C1102 OBT14 7 -1.176066 16.000000 - 8 ob 1 C1102 OB12 8 -1.057266 16.000000 - 9 obts 1 C1102 OBT43 9 -1.176066 16.000000 - 10 obos 1 C1102 OBO6 10 -1.188066 16.000000 - 11 ob 1 C1102 OB22 11 -1.057266 16.000000 - 12 ob 1 C1102 OB23 12 -1.057266 16.000000 - 13 obts 1 C1102 OBT9 13 -1.176066 16.000000 - 14 ob 1 C1102 OB21 14 -1.057266 16.000000 - 15 ao 1 C1102 AO3 15 1.575000 26.980000 - 16 fe2 1 C1102 FE24 16 1.360000 55.850000 - 17 ao 1 C1102 AO1 17 1.575000 26.980000 - 18 feo 1 C1102 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1102 OHS4 19 -1.088068 16.000000 - 20 oh 1 C1102 OH23 20 -0.957267 16.000000 - 21 oh 1 C1102 OH12 21 -0.957267 16.000000 - 22 ohs 1 C1102 OHS3 22 -1.088068 16.000000 - 23 oh 1 C1102 OH2 23 -0.957267 16.000000 - 24 ohs 1 C1102 OHS41 24 -1.088068 16.000000 - 25 ohs 1 C1102 OHS34 25 -1.088068 16.000000 - 26 oh 1 C1102 OH1 26 -0.957267 16.000000 - 27 ho 1 C1102 HO2 27 0.425000 1.008000 - 28 ho 1 C1102 HO41 28 0.425000 1.008000 - 29 ho 1 C1102 HO34 29 0.425000 1.008000 - 30 ho 1 C1102 HO3 30 0.425000 1.008000 - 31 ho 1 C1102 HO4 31 0.425000 1.008000 - 32 ho 1 C1102 HO23 32 0.425000 1.008000 - 33 ho 1 C1102 HO12 33 0.425000 1.008000 - 34 ho 1 C1102 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1103.gro b/package/ClayCode/data/data/UCS/CD11/C1103.gro deleted file mode 100644 index 2fe9c582..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1103.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1103 - 34 - 1C1103 ST1 1 0.237 0.749 0.065 - 1C1103 ST2 2 -0.015 0.594 0.067 - 1C1103 ST3 3 -0.022 0.301 0.065 - 1C1103 FET4 4 0.244 0.147 0.067 - 1C1103 OB11 5 0.225 0.751 0.226 - 1C1103OBT44 6 0.255 0.135 0.227 - 1C1103OBT14 7 0.258 0.000 0.000 - 1C1103 OB12 8 -0.156 0.651 0.021 - 1C1103OBT43 9 0.360 0.236 0.001 - 1C1103 OBO6 10 0.480 0.304 0.226 - 1C1103 OB22 11 -0.005 0.582 0.227 - 1C1103 OB23 12 0.002 0.447 0.000 - 1C1103 OBT9 13 0.100 0.204 0.021 - 1C1103 OB21 14 0.104 0.683 0.001 - 1C1103 AO3 15 0.061 0.433 0.332 - 1C1103 MGO4 16 0.321 0.283 0.332 - 1C1103 AO1 17 0.320 0.880 0.332 - 1C1103 FEO2 18 0.064 0.730 0.332 - 1C1103 OHS4 19 0.223 0.413 0.232 - 1C1103 OH23 20 0.123 0.581 0.433 - 1C1103 OH12 21 0.164 0.855 0.431 - 1C1103 OHS3 22 0.162 0.306 0.434 - 1C1103 OH2 23 -0.035 0.860 0.232 - 1C1103OHS41 24 0.379 0.134 0.433 - 1C1103OHS34 25 0.420 0.408 0.431 - 1C1103 OH1 26 -0.095 0.753 0.434 - 1C1103 HO2 27 0.015 0.940 0.233 - 1C1103 HO41 28 0.410 0.129 0.527 - 1C1103 HO34 29 0.400 0.434 0.522 - 1C1103 HO3 30 0.137 0.264 0.519 - 1C1103 HO4 31 0.272 0.497 0.233 - 1C1103 HO23 32 0.150 0.576 0.527 - 1C1103 HO12 33 0.136 0.880 0.522 - 1C1103 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1103.itp b/package/ClayCode/data/data/UCS/CD11/C1103.itp deleted file mode 100644 index f94a1303..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1103.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1103 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1103 ST1 1 2.100000 28.090000 - 2 st 1 C1103 ST2 2 2.100000 28.090000 - 3 st 1 C1103 ST3 3 2.100000 28.090000 - 4 fet 1 C1103 FET4 4 1.575000 55.850000 - 5 ob 1 C1103 OB11 5 -1.057266 16.000000 - 6 obts 1 C1103 OBT44 6 -1.176066 16.000000 - 7 obts 1 C1103 OBT14 7 -1.176066 16.000000 - 8 ob 1 C1103 OB12 8 -1.057266 16.000000 - 9 obts 1 C1103 OBT43 9 -1.176066 16.000000 - 10 obos 1 C1103 OBO6 10 -1.188066 16.000000 - 11 ob 1 C1103 OB22 11 -1.057266 16.000000 - 12 ob 1 C1103 OB23 12 -1.057266 16.000000 - 13 obts 1 C1103 OBT9 13 -1.176066 16.000000 - 14 ob 1 C1103 OB21 14 -1.057266 16.000000 - 15 ao 1 C1103 AO3 15 1.575000 26.980000 - 16 mgo 1 C1103 MGO4 16 1.360000 24.310000 - 17 ao 1 C1103 AO1 17 1.575000 26.980000 - 18 feo 1 C1103 FEO2 18 1.575000 55.850000 - 19 ohs 1 C1103 OHS4 19 -1.088068 16.000000 - 20 oh 1 C1103 OH23 20 -0.957267 16.000000 - 21 oh 1 C1103 OH12 21 -0.957267 16.000000 - 22 ohs 1 C1103 OHS3 22 -1.088068 16.000000 - 23 oh 1 C1103 OH2 23 -0.957267 16.000000 - 24 ohs 1 C1103 OHS41 24 -1.088068 16.000000 - 25 ohs 1 C1103 OHS34 25 -1.088068 16.000000 - 26 oh 1 C1103 OH1 26 -0.957267 16.000000 - 27 ho 1 C1103 HO2 27 0.425000 1.008000 - 28 ho 1 C1103 HO41 28 0.425000 1.008000 - 29 ho 1 C1103 HO34 29 0.425000 1.008000 - 30 ho 1 C1103 HO3 30 0.425000 1.008000 - 31 ho 1 C1103 HO4 31 0.425000 1.008000 - 32 ho 1 C1103 HO23 32 0.425000 1.008000 - 33 ho 1 C1103 HO12 33 0.425000 1.008000 - 34 ho 1 C1103 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1104.gro b/package/ClayCode/data/data/UCS/CD11/C1104.gro deleted file mode 100644 index b953c144..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1104.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1104 - 34 - 1C1104 ST1 1 0.237 0.749 0.065 - 1C1104 ST2 2 -0.015 0.594 0.067 - 1C1104 ST3 3 -0.022 0.301 0.065 - 1C1104 FET4 4 0.244 0.147 0.067 - 1C1104OBO11 5 0.225 0.751 0.226 - 1C1104OBT44 6 0.255 0.135 0.227 - 1C1104OBT14 7 0.258 0.000 0.000 - 1C1104 OB12 8 -0.156 0.651 0.021 - 1C1104OBT43 9 0.360 0.236 0.001 - 1C1104 OBO6 10 0.480 0.304 0.226 - 1C1104OBO22 11 -0.005 0.582 0.227 - 1C1104 OB23 12 0.002 0.447 0.000 - 1C1104 OBT9 13 0.100 0.204 0.021 - 1C1104 OB21 14 0.104 0.683 0.001 - 1C1104 AO3 15 0.061 0.433 0.332 - 1C1104 FE24 16 0.321 0.283 0.332 - 1C1104 AO1 17 0.320 0.880 0.332 - 1C1104 FE22 18 0.064 0.730 0.332 - 1C1104 OHS4 19 0.223 0.413 0.232 - 1C1104OHS23 20 0.123 0.581 0.433 - 1C1104OHS12 21 0.164 0.855 0.431 - 1C1104 OHS3 22 0.162 0.306 0.434 - 1C1104 OHS2 23 -0.035 0.860 0.232 - 1C1104OHS41 24 0.379 0.134 0.433 - 1C1104OHS34 25 0.420 0.408 0.431 - 1C1104 OHS1 26 -0.095 0.753 0.434 - 1C1104 HO2 27 0.015 0.940 0.233 - 1C1104 HO41 28 0.410 0.129 0.527 - 1C1104 HO34 29 0.400 0.434 0.522 - 1C1104 HO3 30 0.137 0.264 0.519 - 1C1104 HO4 31 0.272 0.497 0.233 - 1C1104 HO23 32 0.150 0.576 0.527 - 1C1104 HO12 33 0.136 0.880 0.522 - 1C1104 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1104.itp b/package/ClayCode/data/data/UCS/CD11/C1104.itp deleted file mode 100644 index 2d62c8cc..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1104.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1104 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1104 ST1 1 2.100000 28.090000 - 2 st 1 C1104 ST2 2 2.100000 28.090000 - 3 st 1 C1104 ST3 3 2.100000 28.090000 - 4 fet 1 C1104 FET4 4 1.575000 55.850000 - 5 obos 1 C1104 OBO11 5 -1.188078 16.000000 - 6 obts 1 C1104 OBT44 6 -1.176077 16.000000 - 7 obts 1 C1104 OBT14 7 -1.176077 16.000000 - 8 ob 1 C1104 OB12 8 -1.057278 16.000000 - 9 obts 1 C1104 OBT43 9 -1.176077 16.000000 - 10 obos 1 C1104 OBO6 10 -1.188078 16.000000 - 11 obos 1 C1104 OBO22 11 -1.188078 16.000000 - 12 ob 1 C1104 OB23 12 -1.057278 16.000000 - 13 obts 1 C1104 OBT9 13 -1.176077 16.000000 - 14 ob 1 C1104 OB21 14 -1.057278 16.000000 - 15 ao 1 C1104 AO3 15 1.575000 26.980000 - 16 fe2 1 C1104 FE24 16 1.360000 55.850000 - 17 ao 1 C1104 AO1 17 1.575000 26.980000 - 18 fe2 1 C1104 FE22 18 1.360000 55.850000 - 19 ohs 1 C1104 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1104 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1104 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1104 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1104 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1104 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1104 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1104 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1104 HO2 27 0.425000 1.008000 - 28 ho 1 C1104 HO41 28 0.425000 1.008000 - 29 ho 1 C1104 HO34 29 0.425000 1.008000 - 30 ho 1 C1104 HO3 30 0.425000 1.008000 - 31 ho 1 C1104 HO4 31 0.425000 1.008000 - 32 ho 1 C1104 HO23 32 0.425000 1.008000 - 33 ho 1 C1104 HO12 33 0.425000 1.008000 - 34 ho 1 C1104 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1105.gro b/package/ClayCode/data/data/UCS/CD11/C1105.gro deleted file mode 100644 index d47add1a..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1105.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1105 - 34 - 1C1105 ST1 1 0.237 0.749 0.065 - 1C1105 ST2 2 -0.015 0.594 0.067 - 1C1105 ST3 3 -0.022 0.301 0.065 - 1C1105 FET4 4 0.244 0.147 0.067 - 1C1105OBO11 5 0.225 0.751 0.226 - 1C1105OBT44 6 0.255 0.135 0.227 - 1C1105OBT14 7 0.258 0.000 0.000 - 1C1105 OB12 8 -0.156 0.651 0.021 - 1C1105OBT43 9 0.360 0.236 0.001 - 1C1105 OBO6 10 0.480 0.304 0.226 - 1C1105OBO22 11 -0.005 0.582 0.227 - 1C1105 OB23 12 0.002 0.447 0.000 - 1C1105 OBT9 13 0.100 0.204 0.021 - 1C1105 OB21 14 0.104 0.683 0.001 - 1C1105 AO3 15 0.061 0.433 0.332 - 1C1105 FE24 16 0.321 0.283 0.332 - 1C1105 AO1 17 0.320 0.880 0.332 - 1C1105 MGO2 18 0.064 0.730 0.332 - 1C1105 OHS4 19 0.223 0.413 0.232 - 1C1105OHS23 20 0.123 0.581 0.433 - 1C1105OHS12 21 0.164 0.855 0.431 - 1C1105 OHS3 22 0.162 0.306 0.434 - 1C1105 OHS2 23 -0.035 0.860 0.232 - 1C1105OHS41 24 0.379 0.134 0.433 - 1C1105OHS34 25 0.420 0.408 0.431 - 1C1105 OHS1 26 -0.095 0.753 0.434 - 1C1105 HO2 27 0.015 0.940 0.233 - 1C1105 HO41 28 0.410 0.129 0.527 - 1C1105 HO34 29 0.400 0.434 0.522 - 1C1105 HO3 30 0.137 0.264 0.519 - 1C1105 HO4 31 0.272 0.497 0.233 - 1C1105 HO23 32 0.150 0.576 0.527 - 1C1105 HO12 33 0.136 0.880 0.522 - 1C1105 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1105.itp b/package/ClayCode/data/data/UCS/CD11/C1105.itp deleted file mode 100644 index d1953fa0..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1105.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1105 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1105 ST1 1 2.100000 28.090000 - 2 st 1 C1105 ST2 2 2.100000 28.090000 - 3 st 1 C1105 ST3 3 2.100000 28.090000 - 4 fet 1 C1105 FET4 4 1.575000 55.850000 - 5 obos 1 C1105 OBO11 5 -1.188078 16.000000 - 6 obts 1 C1105 OBT44 6 -1.176077 16.000000 - 7 obts 1 C1105 OBT14 7 -1.176077 16.000000 - 8 ob 1 C1105 OB12 8 -1.057278 16.000000 - 9 obts 1 C1105 OBT43 9 -1.176077 16.000000 - 10 obos 1 C1105 OBO6 10 -1.188078 16.000000 - 11 obos 1 C1105 OBO22 11 -1.188078 16.000000 - 12 ob 1 C1105 OB23 12 -1.057278 16.000000 - 13 obts 1 C1105 OBT9 13 -1.176077 16.000000 - 14 ob 1 C1105 OB21 14 -1.057278 16.000000 - 15 ao 1 C1105 AO3 15 1.575000 26.980000 - 16 fe2 1 C1105 FE24 16 1.360000 55.850000 - 17 ao 1 C1105 AO1 17 1.575000 26.980000 - 18 mgo 1 C1105 MGO2 18 1.360000 24.310000 - 19 ohs 1 C1105 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1105 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1105 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1105 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1105 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1105 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1105 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1105 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1105 HO2 27 0.425000 1.008000 - 28 ho 1 C1105 HO41 28 0.425000 1.008000 - 29 ho 1 C1105 HO34 29 0.425000 1.008000 - 30 ho 1 C1105 HO3 30 0.425000 1.008000 - 31 ho 1 C1105 HO4 31 0.425000 1.008000 - 32 ho 1 C1105 HO23 32 0.425000 1.008000 - 33 ho 1 C1105 HO12 33 0.425000 1.008000 - 34 ho 1 C1105 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1106.gro b/package/ClayCode/data/data/UCS/CD11/C1106.gro deleted file mode 100644 index 97166b10..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1106.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1106 - 34 - 1C1106 ST1 1 0.237 0.749 0.065 - 1C1106 ST2 2 -0.015 0.594 0.067 - 1C1106 ST3 3 -0.022 0.301 0.065 - 1C1106 FET4 4 0.244 0.147 0.067 - 1C1106OBO11 5 0.225 0.751 0.226 - 1C1106OBT44 6 0.255 0.135 0.227 - 1C1106OBT14 7 0.258 0.000 0.000 - 1C1106 OB12 8 -0.156 0.651 0.021 - 1C1106OBT43 9 0.360 0.236 0.001 - 1C1106 OBO6 10 0.480 0.304 0.226 - 1C1106OBO22 11 -0.005 0.582 0.227 - 1C1106 OB23 12 0.002 0.447 0.000 - 1C1106 OBT9 13 0.100 0.204 0.021 - 1C1106 OB21 14 0.104 0.683 0.001 - 1C1106 AO3 15 0.061 0.433 0.332 - 1C1106 MGO4 16 0.321 0.283 0.332 - 1C1106 AO1 17 0.320 0.880 0.332 - 1C1106 FE22 18 0.064 0.730 0.332 - 1C1106 OHS4 19 0.223 0.413 0.232 - 1C1106OHS23 20 0.123 0.581 0.433 - 1C1106OHS12 21 0.164 0.855 0.431 - 1C1106 OHS3 22 0.162 0.306 0.434 - 1C1106 OHS2 23 -0.035 0.860 0.232 - 1C1106OHS41 24 0.379 0.134 0.433 - 1C1106OHS34 25 0.420 0.408 0.431 - 1C1106 OHS1 26 -0.095 0.753 0.434 - 1C1106 HO2 27 0.015 0.940 0.233 - 1C1106 HO41 28 0.410 0.129 0.527 - 1C1106 HO34 29 0.400 0.434 0.522 - 1C1106 HO3 30 0.137 0.264 0.519 - 1C1106 HO4 31 0.272 0.497 0.233 - 1C1106 HO23 32 0.150 0.576 0.527 - 1C1106 HO12 33 0.136 0.880 0.522 - 1C1106 HO1 34 -0.115 0.712 0.519 - 0.51540 0.89420 0.63910 diff --git a/package/ClayCode/data/data/UCS/CD11/C1106.itp b/package/ClayCode/data/data/UCS/CD11/C1106.itp deleted file mode 100644 index 7ba5ae7d..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1106.itp +++ /dev/null @@ -1,54 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C1106 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 st 1 C1106 ST1 1 2.100000 28.090000 - 2 st 1 C1106 ST2 2 2.100000 28.090000 - 3 st 1 C1106 ST3 3 2.100000 28.090000 - 4 fet 1 C1106 FET4 4 1.575000 55.850000 - 5 obos 1 C1106 OBO11 5 -1.188078 16.000000 - 6 obts 1 C1106 OBT44 6 -1.176077 16.000000 - 7 obts 1 C1106 OBT14 7 -1.176077 16.000000 - 8 ob 1 C1106 OB12 8 -1.057278 16.000000 - 9 obts 1 C1106 OBT43 9 -1.176077 16.000000 - 10 obos 1 C1106 OBO6 10 -1.188078 16.000000 - 11 obos 1 C1106 OBO22 11 -1.188078 16.000000 - 12 ob 1 C1106 OB23 12 -1.057278 16.000000 - 13 obts 1 C1106 OBT9 13 -1.176077 16.000000 - 14 ob 1 C1106 OB21 14 -1.057278 16.000000 - 15 ao 1 C1106 AO3 15 1.575000 26.980000 - 16 mgo 1 C1106 MGO4 16 1.360000 24.310000 - 17 ao 1 C1106 AO1 17 1.575000 26.980000 - 18 fe2 1 C1106 FE22 18 1.360000 55.850000 - 19 ohs 1 C1106 OHS4 19 -1.088078 16.000000 - 20 ohs 1 C1106 OHS23 20 -1.088078 16.000000 - 21 ohs 1 C1106 OHS12 21 -1.088078 16.000000 - 22 ohs 1 C1106 OHS3 22 -1.088078 16.000000 - 23 ohs 1 C1106 OHS2 23 -1.088078 16.000000 - 24 ohs 1 C1106 OHS41 24 -1.088078 16.000000 - 25 ohs 1 C1106 OHS34 25 -1.088078 16.000000 - 26 ohs 1 C1106 OHS1 26 -1.088078 16.000000 - 27 ho 1 C1106 HO2 27 0.425000 1.008000 - 28 ho 1 C1106 HO41 28 0.425000 1.008000 - 29 ho 1 C1106 HO34 29 0.425000 1.008000 - 30 ho 1 C1106 HO3 30 0.425000 1.008000 - 31 ho 1 C1106 HO4 31 0.425000 1.008000 - 32 ho 1 C1106 HO23 32 0.425000 1.008000 - 33 ho 1 C1106 HO12 33 0.425000 1.008000 - 34 ho 1 C1106 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/C1107.gro b/package/ClayCode/data/data/UCS/CD11/C1107.gro deleted file mode 100644 index a51c2ed1..00000000 --- a/package/ClayCode/data/data/UCS/CD11/C1107.gro +++ /dev/null @@ -1,37 +0,0 @@ -C1107 - 34 - 1C1107 ST1 1 0.237 0.749 0.065 - 1C1107 ST2 2 -0.015 0.594 0.067 - 1C1107 ST3 3 -0.022 0.301 0.065 - 1C1107 FET4 4 0.244 0.147 0.067 - 1C1107OBO11 5 0.225 0.751 0.226 - 1C1107OBT44 6 0.255 0.135 0.227 - 1C1107OBT14 7 0.258 0.000 0.000 - 1C1107 OB12 8 -0.156 0.651 0.021 - 1C1107OBT43 9 0.360 0.236 0.001 - 1C1107 OBO6 10 0.480 0.304 0.226 - 1C1107OBO22 11 -0.005 0.582 0.227 - 1C1107 OB23 12 0.002 0.447 0.000 - 1C1107 OBT9 13 0.100 0.204 0.021 - 1C1107 OB21 14 0.104 0.683 0.001 - 1C1107 AO3 15 0.061 0.433 0.332 - 1C1107 MGO4 16 0.321 0.283 0.332 - 1C1107 AO1 17 0.320 0.880 0.332 - 1C1107 MGO2 18 0.064 0.730 0.332 - 1C1107 OHS4 19 0.223 0.413 0.232 - 1C1107OHS23 20 0.123 0.581 0.433 - 1C1107OHS12 21 0.164 0.855 0.431 - 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ho 1 C1107 HO2 27 0.425000 1.008000 - 28 ho 1 C1107 HO41 28 0.425000 1.008000 - 29 ho 1 C1107 HO34 29 0.425000 1.008000 - 30 ho 1 C1107 HO3 30 0.425000 1.008000 - 31 ho 1 C1107 HO4 31 0.425000 1.008000 - 32 ho 1 C1107 HO23 32 0.425000 1.008000 - 33 ho 1 C1107 HO12 33 0.425000 1.008000 - 34 ho 1 C1107 HO1 34 0.425000 1.008000 - - -[ bonds ] -; ai aj funct b0 kb - 19 31 1 0.100000 463532.800000 - 20 32 1 0.100000 463532.800000 - 21 33 1 0.100000 463532.800000 - 22 30 1 0.100000 463532.800000 - 23 27 1 0.100000 463532.800000 - 24 28 1 0.100000 463532.800000 - 25 29 1 0.100000 463532.800000 - 26 34 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD11/full_df.csv b/package/ClayCode/data/data/UCS/CD11/full_df.csv deleted file mode 100644 index 4bbcb484..00000000 --- a/package/ClayCode/data/data/UCS/CD11/full_df.csv +++ /dev/null @@ -1,26 +0,0 @@ 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deleted file mode 100644 index 3b054ce0..00000000 --- a/package/ClayCode/data/data/UCS/CD11/info.csv +++ /dev/null @@ -1,108 +0,0 @@ -uc_id,base_id,substitution_sheet,substitutions,substitution_loc,charge,n_substitutions -001,000,T,ST2 -> AT2,b,-1.0,1 -002,000,T,ST4 -> AT4,b,-1.0,1 -003,000,T,ST2 -> FET2,b,-1.0,1 -004,000,T,ST4 -> FET4,b,-1.0,1 -005,000,O,AO4 -> FEO4,other,0.0,1 -006,000,O,AO2 -> FEO2,other,0.0,1 -007,000,O,AO4 -> FE24,other,-1.0,1 -008,000,O,AO2 -> FE22,other,-1.0,1 -009,000,O,AO4 -> MGO4,other,-1.0,1 -010,000,O,AO2 -> MGO2,other,-1.0,1 -011,000,T,ST2 -> AT2;ST4 -> AT4,b,-2.0,2 -012,000,T,ST2 -> AT2;ST4 -> FET4,b,-2.0,2 -013,000,O,AO4 -> FEO4;ST2 -> AT2,other,-1.0,2 -014,000,O,AO2 -> FEO2;ST2 -> AT2,other,-1.0,2 -015,000,O,AO4 -> FE24;ST2 -> AT2,other,-2.0,2 -016,000,O,AO2 -> FE22;ST2 -> AT2,other,-2.0,2 -017,000,O,AO4 -> MGO4;ST2 -> AT2,other,-2.0,2 -018,000,O,AO2 -> MGO2;ST2 -> AT2,other,-2.0,2 -019,000,T,ST2 -> FET2;ST4 -> AT4,b,-2.0,2 -020,000,O,AO4 -> FEO4;ST4 -> AT4,other,-1.0,2 -021,000,O,AO2 -> FEO2;ST4 -> AT4,other,-1.0,2 -022,000,O,AO4 -> FE24;ST4 -> AT4,other,-2.0,2 -023,000,O,AO2 -> FE22;ST4 -> AT4,other,-2.0,2 -024,000,O,AO4 -> MGO4;ST4 -> AT4,other,-2.0,2 -025,000,O,AO2 -> MGO2;ST4 -> AT4,other,-2.0,2 -026,000,T,ST2 -> FET2;ST4 -> FET4,b,-2.0,2 -027,000,O,AO4 -> FEO4;ST2 -> FET2,other,-1.0,2 -028,000,O,AO2 -> FEO2;ST2 -> FET2,other,-1.0,2 -029,000,O,AO4 -> FE24;ST2 -> FET2,other,-2.0,2 -030,000,O,AO2 -> FE22;ST2 -> FET2,other,-2.0,2 -031,000,O,AO4 -> MGO4;ST2 -> FET2,other,-2.0,2 -032,000,O,AO2 -> MGO2;ST2 -> FET2,other,-2.0,2 -033,000,O,AO4 -> FEO4;ST4 -> FET4,other,-1.0,2 -034,000,O,AO2 -> FEO2;ST4 -> FET4,other,-1.0,2 -035,000,O,AO4 -> FE24;ST4 -> FET4,other,-2.0,2 -036,000,O,AO2 -> FE22;ST4 -> FET4,other,-2.0,2 -037,000,O,AO4 -> MGO4;ST4 -> FET4,other,-2.0,2 -038,000,O,AO2 -> MGO2;ST4 -> FET4,other,-2.0,2 -039,000,O,AO2 -> FEO2;AO4 -> FEO4,other,0.0,2 -040,000,O,AO2 -> FE22;AO4 -> FEO4,other,-1.0,2 -041,000,O,AO2 -> MGO2;AO4 -> FEO4,other,-1.0,2 -042,000,O,AO2 -> FEO2;AO4 -> FE24,other,-1.0,2 -043,000,O,AO2 -> FEO2;AO4 -> MGO4,other,-1.0,2 -044,000,O,AO2 -> FE22;AO4 -> FE24,other,-2.0,2 -045,000,O,AO2 -> MGO2;AO4 -> FE24,other,-2.0,2 -046,000,O,AO2 -> FE22;AO4 -> MGO4,other,-2.0,2 -047,000,O,AO2 -> MGO2;AO4 -> MGO4,other,-2.0,2 -048,000,O,AO4 -> FEO4;ST2 -> AT2;ST4 -> AT4,other,-2.0,3 -049,000,O,AO2 -> FEO2;ST2 -> AT2;ST4 -> AT4,other,-2.0,3 -050,000,O,AO4 -> FE24;ST2 -> AT2;ST4 -> AT4,other,-3.0,3 -051,000,O,AO2 -> FE22;ST2 -> AT2;ST4 -> AT4,other,-3.0,3 -052,000,O,AO4 -> MGO4;ST2 -> AT2;ST4 -> AT4,other,-3.0,3 -053,000,O,AO2 -> MGO2;ST2 -> AT2;ST4 -> AT4,other,-3.0,3 -054,000,O,AO4 -> FEO4;ST2 -> AT2;ST4 -> FET4,other,-2.0,3 -055,000,O,AO2 -> FEO2;ST2 -> AT2;ST4 -> FET4,other,-2.0,3 -056,000,O,AO4 -> FE24;ST2 -> AT2;ST4 -> FET4,other,-3.0,3 -057,000,O,AO2 -> FE22;ST2 -> AT2;ST4 -> FET4,other,-3.0,3 -058,000,O,AO4 -> MGO4;ST2 -> AT2;ST4 -> FET4,other,-3.0,3 -059,000,O,AO2 -> MGO2;ST2 -> AT2;ST4 -> FET4,other,-3.0,3 -060,000,O,AO2 -> FEO2;AO4 -> FEO4;ST2 -> AT2,other,-1.0,3 -061,000,O,AO2 -> FE22;AO4 -> FEO4;ST2 -> AT2,other,-2.0,3 -062,000,O,AO2 -> MGO2;AO4 -> FEO4;ST2 -> AT2,other,-2.0,3 -063,000,O,AO2 -> FEO2;AO4 -> FE24;ST2 -> AT2,other,-2.0,3 -064,000,O,AO2 -> FEO2;AO4 -> MGO4;ST2 -> AT2,other,-2.0,3 -065,000,O,AO2 -> FE22;AO4 -> FE24;ST2 -> AT2,other,-3.0,3 -066,000,O,AO2 -> MGO2;AO4 -> FE24;ST2 -> AT2,other,-3.0,3 -067,000,O,AO2 -> FE22;AO4 -> MGO4;ST2 -> AT2,other,-3.0,3 -068,000,O,AO2 -> MGO2;AO4 -> MGO4;ST2 -> AT2,other,-3.0,3 -069,000,O,AO4 -> FEO4;ST2 -> FET2;ST4 -> AT4,other,-2.0,3 -070,000,O,AO2 -> FEO2;ST2 -> FET2;ST4 -> AT4,other,-2.0,3 -071,000,O,AO4 -> FE24;ST2 -> FET2;ST4 -> AT4,other,-3.0,3 -072,000,O,AO2 -> FE22;ST2 -> FET2;ST4 -> AT4,other,-3.0,3 -073,000,O,AO4 -> MGO4;ST2 -> FET2;ST4 -> AT4,other,-3.0,3 -074,000,O,AO2 -> MGO2;ST2 -> FET2;ST4 -> AT4,other,-3.0,3 -075,000,O,AO2 -> FEO2;AO4 -> FEO4;ST4 -> AT4,other,-1.0,3 -076,000,O,AO2 -> FE22;AO4 -> FEO4;ST4 -> AT4,other,-2.0,3 -077,000,O,AO2 -> MGO2;AO4 -> FEO4;ST4 -> AT4,other,-2.0,3 -078,000,O,AO2 -> FEO2;AO4 -> FE24;ST4 -> AT4,other,-2.0,3 -079,000,O,AO2 -> FEO2;AO4 -> MGO4;ST4 -> AT4,other,-2.0,3 -080,000,O,AO2 -> FE22;AO4 -> FE24;ST4 -> AT4,other,-3.0,3 -081,000,O,AO2 -> MGO2;AO4 -> FE24;ST4 -> AT4,other,-3.0,3 -082,000,O,AO2 -> FE22;AO4 -> MGO4;ST4 -> AT4,other,-3.0,3 -083,000,O,AO2 -> MGO2;AO4 -> MGO4;ST4 -> AT4,other,-3.0,3 -084,000,O,AO4 -> FEO4;ST2 -> FET2;ST4 -> FET4,other,-2.0,3 -085,000,O,AO2 -> FEO2;ST2 -> FET2;ST4 -> FET4,other,-2.0,3 -086,000,O,AO4 -> FE24;ST2 -> FET2;ST4 -> FET4,other,-3.0,3 -087,000,O,AO2 -> FE22;ST2 -> FET2;ST4 -> FET4,other,-3.0,3 -088,000,O,AO4 -> MGO4;ST2 -> FET2;ST4 -> FET4,other,-3.0,3 -089,000,O,AO2 -> MGO2;ST2 -> FET2;ST4 -> FET4,other,-3.0,3 -090,000,O,AO2 -> FEO2;AO4 -> FEO4;ST2 -> FET2,other,-1.0,3 -091,000,O,AO2 -> FE22;AO4 -> FEO4;ST2 -> FET2,other,-2.0,3 -092,000,O,AO2 -> MGO2;AO4 -> FEO4;ST2 -> FET2,other,-2.0,3 -093,000,O,AO2 -> FEO2;AO4 -> FE24;ST2 -> FET2,other,-2.0,3 -094,000,O,AO2 -> FEO2;AO4 -> MGO4;ST2 -> FET2,other,-2.0,3 -095,000,O,AO2 -> FE22;AO4 -> FE24;ST2 -> FET2,other,-3.0,3 -096,000,O,AO2 -> MGO2;AO4 -> FE24;ST2 -> FET2,other,-3.0,3 -097,000,O,AO2 -> FE22;AO4 -> MGO4;ST2 -> FET2,other,-3.0,3 -098,000,O,AO2 -> MGO2;AO4 -> MGO4;ST2 -> FET2,other,-3.0,3 -099,000,O,AO2 -> FEO2;AO4 -> FEO4;ST4 -> FET4,other,-1.0,3 -100,000,O,AO2 -> FE22;AO4 -> FEO4;ST4 -> FET4,other,-2.0,3 -101,000,O,AO2 -> MGO2;AO4 -> FEO4;ST4 -> FET4,other,-2.0,3 -102,000,O,AO2 -> FEO2;AO4 -> FE24;ST4 -> FET4,other,-2.0,3 -103,000,O,AO2 -> FEO2;AO4 -> MGO4;ST4 -> FET4,other,-2.0,3 -104,000,O,AO2 -> FE22;AO4 -> FE24;ST4 -> FET4,other,-3.0,3 -105,000,O,AO2 -> MGO2;AO4 -> FE24;ST4 -> FET4,other,-3.0,3 -106,000,O,AO2 -> FE22;AO4 -> MGO4;ST4 -> FET4,other,-3.0,3 -107,000,O,AO2 -> MGO2;AO4 -> MGO4;ST4 -> FET4,other,-3.0,3 diff --git a/package/ClayCode/data/data/UCS/CD21/C2000.gro b/package/ClayCode/data/data/UCS/CD21/C2000.gro deleted file mode 100644 index fa8a2766..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2000.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2000 - 40 - 1C2000 OB11 1 0.317 0.847 0.506 - 1C2000 OB44 2 -0.155 0.225 0.507 - 1C2000 OB77 3 -0.053 0.400 0.294 - 1C2000 OB88 4 -0.097 0.125 0.294 - 1C2000 OB55 5 0.202 0.848 0.294 - 1C2000 OB66 6 0.164 0.574 0.294 - 1C2000 OB33 7 0.062 0.399 0.506 - 1C2000 OB22 8 0.106 0.673 0.507 - 1C2000 OB34 9 -0.031 0.293 0.730 - 1C2000 OB14 10 0.316 0.988 0.729 - 1C2000 OB43 11 0.229 0.342 0.706 - 1C2000 OB85 12 -0.221 0.057 0.070 - 1C2000 OB78 13 -0.052 0.259 0.071 - 1C2000 OB58 14 0.035 0.008 0.095 - 1C2000 OB67 15 0.040 0.505 0.070 - 1C2000 OB56 16 0.209 0.707 0.071 - 1C2000 OB76 17 0.296 0.457 0.095 - 1C2000 OB12 18 0.229 0.742 0.730 - 1C2000 OB23 19 0.061 0.539 0.729 - 1C2000 OB21 20 0.490 0.790 0.706 - 1C2000 ST1 21 0.336 0.840 0.668 - 1C2000 ST4 22 -0.170 0.238 0.669 - 1C2000 ST7 23 -0.072 0.407 0.132 - 1C2000 ST8 24 -0.082 0.112 0.131 - 1C2000 ST5 25 0.183 0.856 0.132 - 1C2000 ST6 26 0.179 0.561 0.131 - 1C2000 ST3 27 0.081 0.391 0.668 - 1C2000 ST2 28 0.091 0.686 0.669 - 1C2000 HO3 29 0.084 0.120 0.595 - 1C2000 HO4 30 0.181 0.230 0.205 - 1C2000 HO2 31 0.441 0.679 0.205 - 1C2000 HO1 32 0.344 0.568 0.595 - 1C2000 OH3 33 0.101 0.122 0.499 - 1C2000 OH4 34 0.163 0.228 0.301 - 1C2000 OH2 35 0.424 0.677 0.301 - 1C2000 OH1 36 0.362 0.570 0.499 - 1C2000 AO4 37 0.260 0.101 0.400 - 1C2000 AO3 38 0.004 0.249 0.400 - 1C2000 AO1 39 0.265 0.698 0.400 - 1C2000 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2000.itp b/package/ClayCode/data/data/UCS/CD21/C2000.itp deleted file mode 100644 index 06780b83..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2000.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2000 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2000 OB11 1 -1.050000 16.000000 - 2 ob 1 C2000 OB44 2 -1.050000 16.000000 - 3 ob 1 C2000 OB77 3 -1.050000 16.000000 - 4 ob 1 C2000 OB88 4 -1.050000 16.000000 - 5 ob 1 C2000 OB55 5 -1.050000 16.000000 - 6 ob 1 C2000 OB66 6 -1.050000 16.000000 - 7 ob 1 C2000 OB33 7 -1.050000 16.000000 - 8 ob 1 C2000 OB22 8 -1.050000 16.000000 - 9 ob 1 C2000 OB34 9 -1.050000 16.000000 - 10 ob 1 C2000 OB14 10 -1.050000 16.000000 - 11 ob 1 C2000 OB43 11 -1.050000 16.000000 - 12 ob 1 C2000 OB85 12 -1.050000 16.000000 - 13 ob 1 C2000 OB78 13 -1.050000 16.000000 - 14 ob 1 C2000 OB58 14 -1.050000 16.000000 - 15 ob 1 C2000 OB67 15 -1.050000 16.000000 - 16 ob 1 C2000 OB56 16 -1.050000 16.000000 - 17 ob 1 C2000 OB76 17 -1.050000 16.000000 - 18 ob 1 C2000 OB12 18 -1.050000 16.000000 - 19 ob 1 C2000 OB23 19 -1.050000 16.000000 - 20 ob 1 C2000 OB21 20 -1.050000 16.000000 - 21 st 1 C2000 ST1 21 2.100000 28.090000 - 22 st 1 C2000 ST4 22 2.100000 28.090000 - 23 st 1 C2000 ST7 23 2.100000 28.090000 - 24 st 1 C2000 ST8 24 2.100000 28.090000 - 25 st 1 C2000 ST5 25 2.100000 28.090000 - 26 st 1 C2000 ST6 26 2.100000 28.090000 - 27 st 1 C2000 ST3 27 2.100000 28.090000 - 28 st 1 C2000 ST2 28 2.100000 28.090000 - 29 ho 1 C2000 HO3 29 0.425000 1.008000 - 30 ho 1 C2000 HO4 30 0.425000 1.008000 - 31 ho 1 C2000 HO2 31 0.425000 1.008000 - 32 ho 1 C2000 HO1 32 0.425000 1.008000 - 33 oh 1 C2000 OH3 33 -0.950000 16.000000 - 34 oh 1 C2000 OH4 34 -0.950000 16.000000 - 35 oh 1 C2000 OH2 35 -0.950000 16.000000 - 36 oh 1 C2000 OH1 36 -0.950000 16.000000 - 37 ao 1 C2000 AO4 37 1.575000 26.980000 - 38 ao 1 C2000 AO3 38 1.575000 26.980000 - 39 ao 1 C2000 AO1 39 1.575000 26.980000 - 40 ao 1 C2000 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2001.gro b/package/ClayCode/data/data/UCS/CD21/C2001.gro deleted file mode 100644 index d3b56ee2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2001.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2001 - 40 - 1C2001OBT11 1 0.317 0.847 0.506 - 1C2001 OB44 2 -0.155 0.225 0.507 - 1C2001 OB77 3 -0.053 0.400 0.294 - 1C2001 OB88 4 -0.097 0.125 0.294 - 1C2001 OB55 5 0.202 0.848 0.294 - 1C2001 OB66 6 0.164 0.574 0.294 - 1C2001 OB33 7 0.062 0.399 0.506 - 1C2001 OB22 8 0.106 0.673 0.507 - 1C2001 OB34 9 -0.031 0.293 0.730 - 1C2001OBT14 10 0.316 0.988 0.729 - 1C2001 OB43 11 0.229 0.342 0.706 - 1C2001 OB85 12 -0.221 0.057 0.070 - 1C2001 OB78 13 -0.052 0.259 0.071 - 1C2001 OB58 14 0.035 0.008 0.095 - 1C2001 OB67 15 0.040 0.505 0.070 - 1C2001 OB56 16 0.209 0.707 0.071 - 1C2001 OB76 17 0.296 0.457 0.095 - 1C2001OBT12 18 0.229 0.742 0.730 - 1C2001 OB23 19 0.061 0.539 0.729 - 1C2001OBT21 20 0.490 0.790 0.706 - 1C2001 AT1 21 0.336 0.840 0.668 - 1C2001 ST4 22 -0.170 0.238 0.669 - 1C2001 ST7 23 -0.072 0.407 0.132 - 1C2001 ST8 24 -0.082 0.112 0.131 - 1C2001 ST5 25 0.183 0.856 0.132 - 1C2001 ST6 26 0.179 0.561 0.131 - 1C2001 ST3 27 0.081 0.391 0.668 - 1C2001 ST2 28 0.091 0.686 0.669 - 1C2001 HO3 29 0.084 0.120 0.595 - 1C2001 HO4 30 0.181 0.230 0.205 - 1C2001 HO2 31 0.441 0.679 0.205 - 1C2001 HO1 32 0.344 0.568 0.595 - 1C2001 OH3 33 0.101 0.122 0.499 - 1C2001 OH4 34 0.163 0.228 0.301 - 1C2001 OH2 35 0.424 0.677 0.301 - 1C2001 OH1 36 0.362 0.570 0.499 - 1C2001 AO4 37 0.260 0.101 0.400 - 1C2001 AO3 38 0.004 0.249 0.400 - 1C2001 AO1 39 0.265 0.698 0.400 - 1C2001 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2001.itp b/package/ClayCode/data/data/UCS/CD21/C2001.itp deleted file mode 100644 index 6d1a7e9c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2001.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2001 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2001 OBT11 1 -1.168792 16.000000 - 2 ob 1 C2001 OB44 2 -1.049992 16.000000 - 3 ob 1 C2001 OB77 3 -1.049992 16.000000 - 4 ob 1 C2001 OB88 4 -1.049992 16.000000 - 5 ob 1 C2001 OB55 5 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0.425000 1.008000 - 33 oh 1 C2003 OH3 33 -0.949990 16.000000 - 34 oh 1 C2003 OH4 34 -0.949990 16.000000 - 35 oh 1 C2003 OH2 35 -0.949990 16.000000 - 36 oh 1 C2003 OH1 36 -0.949990 16.000000 - 37 ao 1 C2003 AO4 37 1.575000 26.980000 - 38 ao 1 C2003 AO3 38 1.575000 26.980000 - 39 ao 1 C2003 AO1 39 1.575000 26.980000 - 40 ao 1 C2003 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2004.gro b/package/ClayCode/data/data/UCS/CD21/C2004.gro deleted file mode 100644 index e0e88f27..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2004.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2004 - 40 - 1C2004 OB11 1 0.317 0.847 0.506 - 1C2004 OB44 2 -0.155 0.225 0.507 - 1C2004 OB77 3 -0.053 0.400 0.294 - 1C2004 OB88 4 -0.097 0.125 0.294 - 1C2004 OB55 5 0.202 0.848 0.294 - 1C2004OBT66 6 0.164 0.574 0.294 - 1C2004 OB33 7 0.062 0.399 0.506 - 1C2004 OB22 8 0.106 0.673 0.507 - 1C2004 OB34 9 -0.031 0.293 0.730 - 1C2004 OB14 10 0.316 0.988 0.729 - 1C2004 OB43 11 0.229 0.342 0.706 - 1C2004 OB85 12 -0.221 0.057 0.070 - 1C2004 OB78 13 -0.052 0.259 0.071 - 1C2004 OB58 14 0.035 0.008 0.095 - 1C2004OBT67 15 0.040 0.505 0.070 - 1C2004OBT56 16 0.209 0.707 0.071 - 1C2004OBT76 17 0.296 0.457 0.095 - 1C2004 OB12 18 0.229 0.742 0.730 - 1C2004 OB23 19 0.061 0.539 0.729 - 1C2004 OB21 20 0.490 0.790 0.706 - 1C2004 ST1 21 0.336 0.840 0.668 - 1C2004 ST4 22 -0.170 0.238 0.669 - 1C2004 ST7 23 -0.072 0.407 0.132 - 1C2004 ST8 24 -0.082 0.112 0.131 - 1C2004 ST5 25 0.183 0.856 0.132 - 1C2004 AT6 26 0.179 0.561 0.131 - 1C2004 ST3 27 0.081 0.391 0.668 - 1C2004 ST2 28 0.091 0.686 0.669 - 1C2004 HO3 29 0.084 0.120 0.595 - 1C2004 HO4 30 0.181 0.230 0.205 - 1C2004 HO2 31 0.441 0.679 0.205 - 1C2004 HO1 32 0.344 0.568 0.595 - 1C2004 OH3 33 0.101 0.122 0.499 - 1C2004 OH4 34 0.163 0.228 0.301 - 1C2004 OH2 35 0.424 0.677 0.301 - 1C2004 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16.000000 - 35 oh 1 C2004 OH2 35 -0.949990 16.000000 - 36 oh 1 C2004 OH1 36 -0.949990 16.000000 - 37 ao 1 C2004 AO4 37 1.575000 26.980000 - 38 ao 1 C2004 AO3 38 1.575000 26.980000 - 39 ao 1 C2004 AO1 39 1.575000 26.980000 - 40 ao 1 C2004 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2005.gro b/package/ClayCode/data/data/UCS/CD21/C2005.gro deleted file mode 100644 index 20f6782d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2005.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2005 - 40 - 1C2005OBT11 1 0.317 0.847 0.506 - 1C2005 OB44 2 -0.155 0.225 0.507 - 1C2005 OB77 3 -0.053 0.400 0.294 - 1C2005 OB88 4 -0.097 0.125 0.294 - 1C2005 OB55 5 0.202 0.848 0.294 - 1C2005 OB66 6 0.164 0.574 0.294 - 1C2005 OB33 7 0.062 0.399 0.506 - 1C2005 OB22 8 0.106 0.673 0.507 - 1C2005 OB34 9 -0.031 0.293 0.730 - 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- 1C2005 AO1 39 0.265 0.698 0.400 - 1C2005 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2005.itp b/package/ClayCode/data/data/UCS/CD21/C2005.itp deleted file mode 100644 index da2238fb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2005.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2005 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2005 OBT11 1 -1.168792 16.000000 - 2 ob 1 C2005 OB44 2 -1.049992 16.000000 - 3 ob 1 C2005 OB77 3 -1.049992 16.000000 - 4 ob 1 C2005 OB88 4 -1.049992 16.000000 - 5 ob 1 C2005 OB55 5 -1.049992 16.000000 - 6 ob 1 C2005 OB66 6 -1.049992 16.000000 - 7 ob 1 C2005 OB33 7 -1.049992 16.000000 - 8 ob 1 C2005 OB22 8 -1.049992 16.000000 - 9 ob 1 C2005 OB34 9 -1.049992 16.000000 - 10 obts 1 C2005 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2005 OB43 11 -1.049992 16.000000 - 12 ob 1 C2005 OB85 12 -1.049992 16.000000 - 13 ob 1 C2005 OB78 13 -1.049992 16.000000 - 14 ob 1 C2005 OB58 14 -1.049992 16.000000 - 15 ob 1 C2005 OB67 15 -1.049992 16.000000 - 16 ob 1 C2005 OB56 16 -1.049992 16.000000 - 17 ob 1 C2005 OB76 17 -1.049992 16.000000 - 18 obts 1 C2005 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2005 OB23 19 -1.049992 16.000000 - 20 obts 1 C2005 OBT21 20 -1.168792 16.000000 - 21 fet 1 C2005 FET1 21 1.575000 55.850000 - 22 st 1 C2005 ST4 22 2.100000 28.090000 - 23 st 1 C2005 ST7 23 2.100000 28.090000 - 24 st 1 C2005 ST8 24 2.100000 28.090000 - 25 st 1 C2005 ST5 25 2.100000 28.090000 - 26 st 1 C2005 ST6 26 2.100000 28.090000 - 27 st 1 C2005 ST3 27 2.100000 28.090000 - 28 st 1 C2005 ST2 28 2.100000 28.090000 - 29 ho 1 C2005 HO3 29 0.425000 1.008000 - 30 ho 1 C2005 HO4 30 0.425000 1.008000 - 31 ho 1 C2005 HO2 31 0.425000 1.008000 - 32 ho 1 C2005 HO1 32 0.425000 1.008000 - 33 oh 1 C2005 OH3 33 -0.949990 16.000000 - 34 oh 1 C2005 OH4 34 -0.949990 16.000000 - 35 oh 1 C2005 OH2 35 -0.949990 16.000000 - 36 oh 1 C2005 OH1 36 -0.949990 16.000000 - 37 ao 1 C2005 AO4 37 1.575000 26.980000 - 38 ao 1 C2005 AO3 38 1.575000 26.980000 - 39 ao 1 C2005 AO1 39 1.575000 26.980000 - 40 ao 1 C2005 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2006.gro b/package/ClayCode/data/data/UCS/CD21/C2006.gro deleted file mode 100644 index ae43b3d0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2006.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2006 - 40 - 1C2006 OB11 1 0.317 0.847 0.506 - 1C2006 OB44 2 -0.155 0.225 0.507 - 1C2006 OB77 3 -0.053 0.400 0.294 - 1C2006 OB88 4 -0.097 0.125 0.294 - 1C2006 OB55 5 0.202 0.848 0.294 - 1C2006 OB66 6 0.164 0.574 0.294 - 1C2006OBT33 7 0.062 0.399 0.506 - 1C2006 OB22 8 0.106 0.673 0.507 - 1C2006OBT34 9 -0.031 0.293 0.730 - 1C2006 OB14 10 0.316 0.988 0.729 - 1C2006OBT43 11 0.229 0.342 0.706 - 1C2006 OB85 12 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0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2006.itp b/package/ClayCode/data/data/UCS/CD21/C2006.itp deleted file mode 100644 index d77696d0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2006.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2006 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2006 OB11 1 -1.049992 16.000000 - 2 ob 1 C2006 OB44 2 -1.049992 16.000000 - 3 ob 1 C2006 OB77 3 -1.049992 16.000000 - 4 ob 1 C2006 OB88 4 -1.049992 16.000000 - 5 ob 1 C2006 OB55 5 -1.049992 16.000000 - 6 ob 1 C2006 OB66 6 -1.049992 16.000000 - 7 obts 1 C2006 OBT33 7 -1.168792 16.000000 - 8 ob 1 C2006 OB22 8 -1.049992 16.000000 - 9 obts 1 C2006 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2006 OB14 10 -1.049992 16.000000 - 11 obts 1 C2006 OBT43 11 -1.168792 16.000000 - 12 ob 1 C2006 OB85 12 -1.049992 16.000000 - 13 ob 1 C2006 OB78 13 -1.049992 16.000000 - 14 ob 1 C2006 OB58 14 -1.049992 16.000000 - 15 ob 1 C2006 OB67 15 -1.049992 16.000000 - 16 ob 1 C2006 OB56 16 -1.049992 16.000000 - 17 ob 1 C2006 OB76 17 -1.049992 16.000000 - 18 ob 1 C2006 OB12 18 -1.049992 16.000000 - 19 obts 1 C2006 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2006 OB21 20 -1.049992 16.000000 - 21 st 1 C2006 ST1 21 2.100000 28.090000 - 22 st 1 C2006 ST4 22 2.100000 28.090000 - 23 st 1 C2006 ST7 23 2.100000 28.090000 - 24 st 1 C2006 ST8 24 2.100000 28.090000 - 25 st 1 C2006 ST5 25 2.100000 28.090000 - 26 st 1 C2006 ST6 26 2.100000 28.090000 - 27 fet 1 C2006 FET3 27 1.575000 55.850000 - 28 st 1 C2006 ST2 28 2.100000 28.090000 - 29 ho 1 C2006 HO3 29 0.425000 1.008000 - 30 ho 1 C2006 HO4 30 0.425000 1.008000 - 31 ho 1 C2006 HO2 31 0.425000 1.008000 - 32 ho 1 C2006 HO1 32 0.425000 1.008000 - 33 oh 1 C2006 OH3 33 -0.949990 16.000000 - 34 oh 1 C2006 OH4 34 -0.949990 16.000000 - 35 oh 1 C2006 OH2 35 -0.949990 16.000000 - 36 oh 1 C2006 OH1 36 -0.949990 16.000000 - 37 ao 1 C2006 AO4 37 1.575000 26.980000 - 38 ao 1 C2006 AO3 38 1.575000 26.980000 - 39 ao 1 C2006 AO1 39 1.575000 26.980000 - 40 ao 1 C2006 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2007.gro b/package/ClayCode/data/data/UCS/CD21/C2007.gro deleted file mode 100644 index cf974cf0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2007.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2007 - 40 - 1C2007 OB11 1 0.317 0.847 0.506 - 1C2007 OB44 2 -0.155 0.225 0.507 - 1C2007 OB77 3 -0.053 0.400 0.294 - 1C2007OBT88 4 -0.097 0.125 0.294 - 1C2007 OB55 5 0.202 0.848 0.294 - 1C2007 OB66 6 0.164 0.574 0.294 - 1C2007 OB33 7 0.062 0.399 0.506 - 1C2007 OB22 8 0.106 0.673 0.507 - 1C2007 OB34 9 -0.031 0.293 0.730 - 1C2007 OB14 10 0.316 0.988 0.729 - 1C2007 OB43 11 0.229 0.342 0.706 - 1C2007OBT85 12 -0.221 0.057 0.070 - 1C2007OBT78 13 -0.052 0.259 0.071 - 1C2007OBT58 14 0.035 0.008 0.095 - 1C2007 OB67 15 0.040 0.505 0.070 - 1C2007 OB56 16 0.209 0.707 0.071 - 1C2007 OB76 17 0.296 0.457 0.095 - 1C2007 OB12 18 0.229 0.742 0.730 - 1C2007 OB23 19 0.061 0.539 0.729 - 1C2007 OB21 20 0.490 0.790 0.706 - 1C2007 ST1 21 0.336 0.840 0.668 - 1C2007 ST4 22 -0.170 0.238 0.669 - 1C2007 ST7 23 -0.072 0.407 0.132 - 1C2007 FET8 24 -0.082 0.112 0.131 - 1C2007 ST5 25 0.183 0.856 0.132 - 1C2007 ST6 26 0.179 0.561 0.131 - 1C2007 ST3 27 0.081 0.391 0.668 - 1C2007 ST2 28 0.091 0.686 0.669 - 1C2007 HO3 29 0.084 0.120 0.595 - 1C2007 HO4 30 0.181 0.230 0.205 - 1C2007 HO2 31 0.441 0.679 0.205 - 1C2007 HO1 32 0.344 0.568 0.595 - 1C2007 OH3 33 0.101 0.122 0.499 - 1C2007 OH4 34 0.163 0.228 0.301 - 1C2007 OH2 35 0.424 0.677 0.301 - 1C2007 OH1 36 0.362 0.570 0.499 - 1C2007 AO4 37 0.260 0.101 0.400 - 1C2007 AO3 38 0.004 0.249 0.400 - 1C2007 AO1 39 0.265 0.698 0.400 - 1C2007 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2007.itp b/package/ClayCode/data/data/UCS/CD21/C2007.itp deleted file mode 100644 index f278fd66..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2007.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2007 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2007 OB11 1 -1.049992 16.000000 - 2 ob 1 C2007 OB44 2 -1.049992 16.000000 - 3 ob 1 C2007 OB77 3 -1.049992 16.000000 - 4 obts 1 C2007 OBT88 4 -1.168792 16.000000 - 5 ob 1 C2007 OB55 5 -1.049992 16.000000 - 6 ob 1 C2007 OB66 6 -1.049992 16.000000 - 7 ob 1 C2007 OB33 7 -1.049992 16.000000 - 8 ob 1 C2007 OB22 8 -1.049992 16.000000 - 9 ob 1 C2007 OB34 9 -1.049992 16.000000 - 10 ob 1 C2007 OB14 10 -1.049992 16.000000 - 11 ob 1 C2007 OB43 11 -1.049992 16.000000 - 12 obts 1 C2007 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2007 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2007 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2007 OB67 15 -1.049992 16.000000 - 16 ob 1 C2007 OB56 16 -1.049992 16.000000 - 17 ob 1 C2007 OB76 17 -1.049992 16.000000 - 18 ob 1 C2007 OB12 18 -1.049992 16.000000 - 19 ob 1 C2007 OB23 19 -1.049992 16.000000 - 20 ob 1 C2007 OB21 20 -1.049992 16.000000 - 21 st 1 C2007 ST1 21 2.100000 28.090000 - 22 st 1 C2007 ST4 22 2.100000 28.090000 - 23 st 1 C2007 ST7 23 2.100000 28.090000 - 24 fet 1 C2007 FET8 24 1.575000 55.850000 - 25 st 1 C2007 ST5 25 2.100000 28.090000 - 26 st 1 C2007 ST6 26 2.100000 28.090000 - 27 st 1 C2007 ST3 27 2.100000 28.090000 - 28 st 1 C2007 ST2 28 2.100000 28.090000 - 29 ho 1 C2007 HO3 29 0.425000 1.008000 - 30 ho 1 C2007 HO4 30 0.425000 1.008000 - 31 ho 1 C2007 HO2 31 0.425000 1.008000 - 32 ho 1 C2007 HO1 32 0.425000 1.008000 - 33 oh 1 C2007 OH3 33 -0.949990 16.000000 - 34 oh 1 C2007 OH4 34 -0.949990 16.000000 - 35 oh 1 C2007 OH2 35 -0.949990 16.000000 - 36 oh 1 C2007 OH1 36 -0.949990 16.000000 - 37 ao 1 C2007 AO4 37 1.575000 26.980000 - 38 ao 1 C2007 AO3 38 1.575000 26.980000 - 39 ao 1 C2007 AO1 39 1.575000 26.980000 - 40 ao 1 C2007 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2008.gro b/package/ClayCode/data/data/UCS/CD21/C2008.gro deleted file mode 100644 index bba74cf2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2008.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2008 - 40 - 1C2008 OB11 1 0.317 0.847 0.506 - 1C2008 OB44 2 -0.155 0.225 0.507 - 1C2008 OB77 3 -0.053 0.400 0.294 - 1C2008 OB88 4 -0.097 0.125 0.294 - 1C2008 OB55 5 0.202 0.848 0.294 - 1C2008OBT66 6 0.164 0.574 0.294 - 1C2008 OB33 7 0.062 0.399 0.506 - 1C2008 OB22 8 0.106 0.673 0.507 - 1C2008 OB34 9 -0.031 0.293 0.730 - 1C2008 OB14 10 0.316 0.988 0.729 - 1C2008 OB43 11 0.229 0.342 0.706 - 1C2008 OB85 12 -0.221 0.057 0.070 - 1C2008 OB78 13 -0.052 0.259 0.071 - 1C2008 OB58 14 0.035 0.008 0.095 - 1C2008OBT67 15 0.040 0.505 0.070 - 1C2008OBT56 16 0.209 0.707 0.071 - 1C2008OBT76 17 0.296 0.457 0.095 - 1C2008 OB12 18 0.229 0.742 0.730 - 1C2008 OB23 19 0.061 0.539 0.729 - 1C2008 OB21 20 0.490 0.790 0.706 - 1C2008 ST1 21 0.336 0.840 0.668 - 1C2008 ST4 22 -0.170 0.238 0.669 - 1C2008 ST7 23 -0.072 0.407 0.132 - 1C2008 ST8 24 -0.082 0.112 0.131 - 1C2008 ST5 25 0.183 0.856 0.132 - 1C2008 FET6 26 0.179 0.561 0.131 - 1C2008 ST3 27 0.081 0.391 0.668 - 1C2008 ST2 28 0.091 0.686 0.669 - 1C2008 HO3 29 0.084 0.120 0.595 - 1C2008 HO4 30 0.181 0.230 0.205 - 1C2008 HO2 31 0.441 0.679 0.205 - 1C2008 HO1 32 0.344 0.568 0.595 - 1C2008 OH3 33 0.101 0.122 0.499 - 1C2008 OH4 34 0.163 0.228 0.301 - 1C2008 OH2 35 0.424 0.677 0.301 - 1C2008 OH1 36 0.362 0.570 0.499 - 1C2008 AO4 37 0.260 0.101 0.400 - 1C2008 AO3 38 0.004 0.249 0.400 - 1C2008 AO1 39 0.265 0.698 0.400 - 1C2008 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2008.itp b/package/ClayCode/data/data/UCS/CD21/C2008.itp deleted file mode 100644 index 59761997..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2008.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2008 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2008 OB11 1 -1.049992 16.000000 - 2 ob 1 C2008 OB44 2 -1.049992 16.000000 - 3 ob 1 C2008 OB77 3 -1.049992 16.000000 - 4 ob 1 C2008 OB88 4 -1.049992 16.000000 - 5 ob 1 C2008 OB55 5 -1.049992 16.000000 - 6 obts 1 C2008 OBT66 6 -1.168792 16.000000 - 7 ob 1 C2008 OB33 7 -1.049992 16.000000 - 8 ob 1 C2008 OB22 8 -1.049992 16.000000 - 9 ob 1 C2008 OB34 9 -1.049992 16.000000 - 10 ob 1 C2008 OB14 10 -1.049992 16.000000 - 11 ob 1 C2008 OB43 11 -1.049992 16.000000 - 12 ob 1 C2008 OB85 12 -1.049992 16.000000 - 13 ob 1 C2008 OB78 13 -1.049992 16.000000 - 14 ob 1 C2008 OB58 14 -1.049992 16.000000 - 15 obts 1 C2008 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2008 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2008 OBT76 17 -1.168792 16.000000 - 18 ob 1 C2008 OB12 18 -1.049992 16.000000 - 19 ob 1 C2008 OB23 19 -1.049992 16.000000 - 20 ob 1 C2008 OB21 20 -1.049992 16.000000 - 21 st 1 C2008 ST1 21 2.100000 28.090000 - 22 st 1 C2008 ST4 22 2.100000 28.090000 - 23 st 1 C2008 ST7 23 2.100000 28.090000 - 24 st 1 C2008 ST8 24 2.100000 28.090000 - 25 st 1 C2008 ST5 25 2.100000 28.090000 - 26 fet 1 C2008 FET6 26 1.575000 55.850000 - 27 st 1 C2008 ST3 27 2.100000 28.090000 - 28 st 1 C2008 ST2 28 2.100000 28.090000 - 29 ho 1 C2008 HO3 29 0.425000 1.008000 - 30 ho 1 C2008 HO4 30 0.425000 1.008000 - 31 ho 1 C2008 HO2 31 0.425000 1.008000 - 32 ho 1 C2008 HO1 32 0.425000 1.008000 - 33 oh 1 C2008 OH3 33 -0.949990 16.000000 - 34 oh 1 C2008 OH4 34 -0.949990 16.000000 - 35 oh 1 C2008 OH2 35 -0.949990 16.000000 - 36 oh 1 C2008 OH1 36 -0.949990 16.000000 - 37 ao 1 C2008 AO4 37 1.575000 26.980000 - 38 ao 1 C2008 AO3 38 1.575000 26.980000 - 39 ao 1 C2008 AO1 39 1.575000 26.980000 - 40 ao 1 C2008 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2009.gro b/package/ClayCode/data/data/UCS/CD21/C2009.gro deleted file mode 100644 index 6d0871bd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2009.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2009 - 40 - 1C2009 OB11 1 0.317 0.847 0.506 - 1C2009 OB44 2 -0.155 0.225 0.507 - 1C2009 OB77 3 -0.053 0.400 0.294 - 1C2009 OB88 4 -0.097 0.125 0.294 - 1C2009 OB55 5 0.202 0.848 0.294 - 1C2009 OB66 6 0.164 0.574 0.294 - 1C2009 OB33 7 0.062 0.399 0.506 - 1C2009 OB22 8 0.106 0.673 0.507 - 1C2009 OB34 9 -0.031 0.293 0.730 - 1C2009 OB14 10 0.316 0.988 0.729 - 1C2009 OB43 11 0.229 0.342 0.706 - 1C2009 OB85 12 -0.221 0.057 0.070 - 1C2009 OB78 13 -0.052 0.259 0.071 - 1C2009 OB58 14 0.035 0.008 0.095 - 1C2009 OB67 15 0.040 0.505 0.070 - 1C2009 OB56 16 0.209 0.707 0.071 - 1C2009 OB76 17 0.296 0.457 0.095 - 1C2009 OB12 18 0.229 0.742 0.730 - 1C2009 OB23 19 0.061 0.539 0.729 - 1C2009 OB21 20 0.490 0.790 0.706 - 1C2009 ST1 21 0.336 0.840 0.668 - 1C2009 ST4 22 -0.170 0.238 0.669 - 1C2009 ST7 23 -0.072 0.407 0.132 - 1C2009 ST8 24 -0.082 0.112 0.131 - 1C2009 ST5 25 0.183 0.856 0.132 - 1C2009 ST6 26 0.179 0.561 0.131 - 1C2009 ST3 27 0.081 0.391 0.668 - 1C2009 ST2 28 0.091 0.686 0.669 - 1C2009 HO3 29 0.084 0.120 0.595 - 1C2009 HO4 30 0.181 0.230 0.205 - 1C2009 HO2 31 0.441 0.679 0.205 - 1C2009 HO1 32 0.344 0.568 0.595 - 1C2009 OH3 33 0.101 0.122 0.499 - 1C2009 OH4 34 0.163 0.228 0.301 - 1C2009 OH2 35 0.424 0.677 0.301 - 1C2009 OH1 36 0.362 0.570 0.499 - 1C2009 AO4 37 0.260 0.101 0.400 - 1C2009 FEO3 38 0.004 0.249 0.400 - 1C2009 AO1 39 0.265 0.698 0.400 - 1C2009 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2009.itp b/package/ClayCode/data/data/UCS/CD21/C2009.itp deleted file mode 100644 index ed5a301b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2009.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2009 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2009 OB11 1 -1.050000 16.000000 - 2 ob 1 C2009 OB44 2 -1.050000 16.000000 - 3 ob 1 C2009 OB77 3 -1.050000 16.000000 - 4 ob 1 C2009 OB88 4 -1.050000 16.000000 - 5 ob 1 C2009 OB55 5 -1.050000 16.000000 - 6 ob 1 C2009 OB66 6 -1.050000 16.000000 - 7 ob 1 C2009 OB33 7 -1.050000 16.000000 - 8 ob 1 C2009 OB22 8 -1.050000 16.000000 - 9 ob 1 C2009 OB34 9 -1.050000 16.000000 - 10 ob 1 C2009 OB14 10 -1.050000 16.000000 - 11 ob 1 C2009 OB43 11 -1.050000 16.000000 - 12 ob 1 C2009 OB85 12 -1.050000 16.000000 - 13 ob 1 C2009 OB78 13 -1.050000 16.000000 - 14 ob 1 C2009 OB58 14 -1.050000 16.000000 - 15 ob 1 C2009 OB67 15 -1.050000 16.000000 - 16 ob 1 C2009 OB56 16 -1.050000 16.000000 - 17 ob 1 C2009 OB76 17 -1.050000 16.000000 - 18 ob 1 C2009 OB12 18 -1.050000 16.000000 - 19 ob 1 C2009 OB23 19 -1.050000 16.000000 - 20 ob 1 C2009 OB21 20 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36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2010.gro b/package/ClayCode/data/data/UCS/CD21/C2010.gro deleted file mode 100644 index c9716691..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2010.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2010 - 40 - 1C2010 OB11 1 0.317 0.847 0.506 - 1C2010 OB44 2 -0.155 0.225 0.507 - 1C2010 OB77 3 -0.053 0.400 0.294 - 1C2010 OB88 4 -0.097 0.125 0.294 - 1C2010 OB55 5 0.202 0.848 0.294 - 1C2010 OB66 6 0.164 0.574 0.294 - 1C2010 OB33 7 0.062 0.399 0.506 - 1C2010 OB22 8 0.106 0.673 0.507 - 1C2010 OB34 9 -0.031 0.293 0.730 - 1C2010 OB14 10 0.316 0.988 0.729 - 1C2010 OB43 11 0.229 0.342 0.706 - 1C2010 OB85 12 -0.221 0.057 0.070 - 1C2010 OB78 13 -0.052 0.259 0.071 - 1C2010 OB58 14 0.035 0.008 0.095 - 1C2010 OB67 15 0.040 0.505 0.070 - 1C2010 OB56 16 0.209 0.707 0.071 - 1C2010 OB76 17 0.296 0.457 0.095 - 1C2010 OB12 18 0.229 0.742 0.730 - 1C2010 OB23 19 0.061 0.539 0.729 - 1C2010 OB21 20 0.490 0.790 0.706 - 1C2010 ST1 21 0.336 0.840 0.668 - 1C2010 ST4 22 -0.170 0.238 0.669 - 1C2010 ST7 23 -0.072 0.407 0.132 - 1C2010 ST8 24 -0.082 0.112 0.131 - 1C2010 ST5 25 0.183 0.856 0.132 - 1C2010 ST6 26 0.179 0.561 0.131 - 1C2010 ST3 27 0.081 0.391 0.668 - 1C2010 ST2 28 0.091 0.686 0.669 - 1C2010 HO3 29 0.084 0.120 0.595 - 1C2010 HO4 30 0.181 0.230 0.205 - 1C2010 HO2 31 0.441 0.679 0.205 - 1C2010 HO1 32 0.344 0.568 0.595 - 1C2010 OH3 33 0.101 0.122 0.499 - 1C2010 OH4 34 0.163 0.228 0.301 - 1C2010 OH2 35 0.424 0.677 0.301 - 1C2010 OH1 36 0.362 0.570 0.499 - 1C2010 AO4 37 0.260 0.101 0.400 - 1C2010 AO3 38 0.004 0.249 0.400 - 1C2010 FEO1 39 0.265 0.698 0.400 - 1C2010 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2010.itp b/package/ClayCode/data/data/UCS/CD21/C2010.itp deleted file mode 100644 index a19ee3a7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2010.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2010 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2010 OB11 1 -1.050000 16.000000 - 2 ob 1 C2010 OB44 2 -1.050000 16.000000 - 3 ob 1 C2010 OB77 3 -1.050000 16.000000 - 4 ob 1 C2010 OB88 4 -1.050000 16.000000 - 5 ob 1 C2010 OB55 5 -1.050000 16.000000 - 6 ob 1 C2010 OB66 6 -1.050000 16.000000 - 7 ob 1 C2010 OB33 7 -1.050000 16.000000 - 8 ob 1 C2010 OB22 8 -1.050000 16.000000 - 9 ob 1 C2010 OB34 9 -1.050000 16.000000 - 10 ob 1 C2010 OB14 10 -1.050000 16.000000 - 11 ob 1 C2010 OB43 11 -1.050000 16.000000 - 12 ob 1 C2010 OB85 12 -1.050000 16.000000 - 13 ob 1 C2010 OB78 13 -1.050000 16.000000 - 14 ob 1 C2010 OB58 14 -1.050000 16.000000 - 15 ob 1 C2010 OB67 15 -1.050000 16.000000 - 16 ob 1 C2010 OB56 16 -1.050000 16.000000 - 17 ob 1 C2010 OB76 17 -1.050000 16.000000 - 18 ob 1 C2010 OB12 18 -1.050000 16.000000 - 19 ob 1 C2010 OB23 19 -1.050000 16.000000 - 20 ob 1 C2010 OB21 20 -1.050000 16.000000 - 21 st 1 C2010 ST1 21 2.100000 28.090000 - 22 st 1 C2010 ST4 22 2.100000 28.090000 - 23 st 1 C2010 ST7 23 2.100000 28.090000 - 24 st 1 C2010 ST8 24 2.100000 28.090000 - 25 st 1 C2010 ST5 25 2.100000 28.090000 - 26 st 1 C2010 ST6 26 2.100000 28.090000 - 27 st 1 C2010 ST3 27 2.100000 28.090000 - 28 st 1 C2010 ST2 28 2.100000 28.090000 - 29 ho 1 C2010 HO3 29 0.425000 1.008000 - 30 ho 1 C2010 HO4 30 0.425000 1.008000 - 31 ho 1 C2010 HO2 31 0.425000 1.008000 - 32 ho 1 C2010 HO1 32 0.425000 1.008000 - 33 oh 1 C2010 OH3 33 -0.950000 16.000000 - 34 oh 1 C2010 OH4 34 -0.950000 16.000000 - 35 oh 1 C2010 OH2 35 -0.950000 16.000000 - 36 oh 1 C2010 OH1 36 -0.950000 16.000000 - 37 ao 1 C2010 AO4 37 1.575000 26.980000 - 38 ao 1 C2010 AO3 38 1.575000 26.980000 - 39 feo 1 C2010 FEO1 39 1.575000 55.850000 - 40 ao 1 C2010 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2011.gro b/package/ClayCode/data/data/UCS/CD21/C2011.gro deleted file mode 100644 index 5c7c402a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2011.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2011 - 40 - 1C2011 OB11 1 0.317 0.847 0.506 - 1C2011OBO44 2 -0.155 0.225 0.507 - 1C2011OBO77 3 -0.053 0.400 0.294 - 1C2011OBO88 4 -0.097 0.125 0.294 - 1C2011 OB55 5 0.202 0.848 0.294 - 1C2011 OB66 6 0.164 0.574 0.294 - 1C2011OBO33 7 0.062 0.399 0.506 - 1C2011 OB22 8 0.106 0.673 0.507 - 1C2011 OB34 9 -0.031 0.293 0.730 - 1C2011 OB14 10 0.316 0.988 0.729 - 1C2011 OB43 11 0.229 0.342 0.706 - 1C2011 OB85 12 -0.221 0.057 0.070 - 1C2011 OB78 13 -0.052 0.259 0.071 - 1C2011 OB58 14 0.035 0.008 0.095 - 1C2011 OB67 15 0.040 0.505 0.070 - 1C2011 OB56 16 0.209 0.707 0.071 - 1C2011 OB76 17 0.296 0.457 0.095 - 1C2011 OB12 18 0.229 0.742 0.730 - 1C2011 OB23 19 0.061 0.539 0.729 - 1C2011 OB21 20 0.490 0.790 0.706 - 1C2011 ST1 21 0.336 0.840 0.668 - 1C2011 ST4 22 -0.170 0.238 0.669 - 1C2011 ST7 23 -0.072 0.407 0.132 - 1C2011 ST8 24 -0.082 0.112 0.131 - 1C2011 ST5 25 0.183 0.856 0.132 - 1C2011 ST6 26 0.179 0.561 0.131 - 1C2011 ST3 27 0.081 0.391 0.668 - 1C2011 ST2 28 0.091 0.686 0.669 - 1C2011 HO3 29 0.084 0.120 0.595 - 1C2011 HO4 30 0.181 0.230 0.205 - 1C2011 HO2 31 0.441 0.679 0.205 - 1C2011 HO1 32 0.344 0.568 0.595 - 1C2011 OHS3 33 0.101 0.122 0.499 - 1C2011 OHS4 34 0.163 0.228 0.301 - 1C2011 OH2 35 0.424 0.677 0.301 - 1C2011 OH1 36 0.362 0.570 0.499 - 1C2011 AO4 37 0.260 0.101 0.400 - 1C2011 FE23 38 0.004 0.249 0.400 - 1C2011 AO1 39 0.265 0.698 0.400 - 1C2011 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2011.itp b/package/ClayCode/data/data/UCS/CD21/C2011.itp deleted file mode 100644 index b466978b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2011.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2011 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2011 OB11 1 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2.100000 28.090000 - 25 st 1 C2011 ST5 25 2.100000 28.090000 - 26 st 1 C2011 ST6 26 2.100000 28.090000 - 27 st 1 C2011 ST3 27 2.100000 28.090000 - 28 st 1 C2011 ST2 28 2.100000 28.090000 - 29 ho 1 C2011 HO3 29 0.425000 1.008000 - 30 ho 1 C2011 HO4 30 0.425000 1.008000 - 31 ho 1 C2011 HO2 31 0.425000 1.008000 - 32 ho 1 C2011 HO1 32 0.425000 1.008000 - 33 ohs 1 C2011 OHS3 33 -1.080810 16.000000 - 34 ohs 1 C2011 OHS4 34 -1.080810 16.000000 - 35 oh 1 C2011 OH2 35 -0.950010 16.000000 - 36 oh 1 C2011 OH1 36 -0.950010 16.000000 - 37 ao 1 C2011 AO4 37 1.575000 26.980000 - 38 fe2 1 C2011 FE23 38 1.360000 55.850000 - 39 ao 1 C2011 AO1 39 1.575000 26.980000 - 40 ao 1 C2011 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2012.gro b/package/ClayCode/data/data/UCS/CD21/C2012.gro deleted file mode 100644 index fd4ad4ee..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2012.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2012 - 40 - 1C2012OBO11 1 0.317 0.847 0.506 - 1C2012 OB44 2 -0.155 0.225 0.507 - 1C2012 OB77 3 -0.053 0.400 0.294 - 1C2012 OB88 4 -0.097 0.125 0.294 - 1C2012OBO55 5 0.202 0.848 0.294 - 1C2012OBO66 6 0.164 0.574 0.294 - 1C2012 OB33 7 0.062 0.399 0.506 - 1C2012OBO22 8 0.106 0.673 0.507 - 1C2012 OB34 9 -0.031 0.293 0.730 - 1C2012 OB14 10 0.316 0.988 0.729 - 1C2012 OB43 11 0.229 0.342 0.706 - 1C2012 OB85 12 -0.221 0.057 0.070 - 1C2012 OB78 13 -0.052 0.259 0.071 - 1C2012 OB58 14 0.035 0.008 0.095 - 1C2012 OB67 15 0.040 0.505 0.070 - 1C2012 OB56 16 0.209 0.707 0.071 - 1C2012 OB76 17 0.296 0.457 0.095 - 1C2012 OB12 18 0.229 0.742 0.730 - 1C2012 OB23 19 0.061 0.539 0.729 - 1C2012 OB21 20 0.490 0.790 0.706 - 1C2012 ST1 21 0.336 0.840 0.668 - 1C2012 ST4 22 -0.170 0.238 0.669 - 1C2012 ST7 23 -0.072 0.407 0.132 - 1C2012 ST8 24 -0.082 0.112 0.131 - 1C2012 ST5 25 0.183 0.856 0.132 - 1C2012 ST6 26 0.179 0.561 0.131 - 1C2012 ST3 27 0.081 0.391 0.668 - 1C2012 ST2 28 0.091 0.686 0.669 - 1C2012 HO3 29 0.084 0.120 0.595 - 1C2012 HO4 30 0.181 0.230 0.205 - 1C2012 HO2 31 0.441 0.679 0.205 - 1C2012 HO1 32 0.344 0.568 0.595 - 1C2012 OH3 33 0.101 0.122 0.499 - 1C2012 OH4 34 0.163 0.228 0.301 - 1C2012 OHS2 35 0.424 0.677 0.301 - 1C2012 OHS1 36 0.362 0.570 0.499 - 1C2012 AO4 37 0.260 0.101 0.400 - 1C2012 AO3 38 0.004 0.249 0.400 - 1C2012 FE21 39 0.265 0.698 0.400 - 1C2012 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2012.itp b/package/ClayCode/data/data/UCS/CD21/C2012.itp deleted file mode 100644 index 8349bd31..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2012.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2012 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2012 OBO11 1 -1.180808 16.000000 - 2 ob 1 C2012 OB44 2 -1.050008 16.000000 - 3 ob 1 C2012 OB77 3 -1.050008 16.000000 - 4 ob 1 C2012 OB88 4 -1.050008 16.000000 - 5 obos 1 C2012 OBO55 5 -1.180808 16.000000 - 6 obos 1 C2012 OBO66 6 -1.180808 16.000000 - 7 ob 1 C2012 OB33 7 -1.050008 16.000000 - 8 obos 1 C2012 OBO22 8 -1.180808 16.000000 - 9 ob 1 C2012 OB34 9 -1.050008 16.000000 - 10 ob 1 C2012 OB14 10 -1.050008 16.000000 - 11 ob 1 C2012 OB43 11 -1.050008 16.000000 - 12 ob 1 C2012 OB85 12 -1.050008 16.000000 - 13 ob 1 C2012 OB78 13 -1.050008 16.000000 - 14 ob 1 C2012 OB58 14 -1.050008 16.000000 - 15 ob 1 C2012 OB67 15 -1.050008 16.000000 - 16 ob 1 C2012 OB56 16 -1.050008 16.000000 - 17 ob 1 C2012 OB76 17 -1.050008 16.000000 - 18 ob 1 C2012 OB12 18 -1.050008 16.000000 - 19 ob 1 C2012 OB23 19 -1.050008 16.000000 - 20 ob 1 C2012 OB21 20 -1.050008 16.000000 - 21 st 1 C2012 ST1 21 2.100000 28.090000 - 22 st 1 C2012 ST4 22 2.100000 28.090000 - 23 st 1 C2012 ST7 23 2.100000 28.090000 - 24 st 1 C2012 ST8 24 2.100000 28.090000 - 25 st 1 C2012 ST5 25 2.100000 28.090000 - 26 st 1 C2012 ST6 26 2.100000 28.090000 - 27 st 1 C2012 ST3 27 2.100000 28.090000 - 28 st 1 C2012 ST2 28 2.100000 28.090000 - 29 ho 1 C2012 HO3 29 0.425000 1.008000 - 30 ho 1 C2012 HO4 30 0.425000 1.008000 - 31 ho 1 C2012 HO2 31 0.425000 1.008000 - 32 ho 1 C2012 HO1 32 0.425000 1.008000 - 33 oh 1 C2012 OH3 33 -0.950010 16.000000 - 34 oh 1 C2012 OH4 34 -0.950010 16.000000 - 35 ohs 1 C2012 OHS2 35 -1.080810 16.000000 - 36 ohs 1 C2012 OHS1 36 -1.080810 16.000000 - 37 ao 1 C2012 AO4 37 1.575000 26.980000 - 38 ao 1 C2012 AO3 38 1.575000 26.980000 - 39 fe2 1 C2012 FE21 39 1.360000 55.850000 - 40 ao 1 C2012 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2013.gro b/package/ClayCode/data/data/UCS/CD21/C2013.gro deleted file mode 100644 index ca1263cd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2013.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2013 - 40 - 1C2013 OB11 1 0.317 0.847 0.506 - 1C2013OBO44 2 -0.155 0.225 0.507 - 1C2013OBO77 3 -0.053 0.400 0.294 - 1C2013OBO88 4 -0.097 0.125 0.294 - 1C2013 OB55 5 0.202 0.848 0.294 - 1C2013 OB66 6 0.164 0.574 0.294 - 1C2013OBO33 7 0.062 0.399 0.506 - 1C2013 OB22 8 0.106 0.673 0.507 - 1C2013 OB34 9 -0.031 0.293 0.730 - 1C2013 OB14 10 0.316 0.988 0.729 - 1C2013 OB43 11 0.229 0.342 0.706 - 1C2013 OB85 12 -0.221 0.057 0.070 - 1C2013 OB78 13 -0.052 0.259 0.071 - 1C2013 OB58 14 0.035 0.008 0.095 - 1C2013 OB67 15 0.040 0.505 0.070 - 1C2013 OB56 16 0.209 0.707 0.071 - 1C2013 OB76 17 0.296 0.457 0.095 - 1C2013 OB12 18 0.229 0.742 0.730 - 1C2013 OB23 19 0.061 0.539 0.729 - 1C2013 OB21 20 0.490 0.790 0.706 - 1C2013 ST1 21 0.336 0.840 0.668 - 1C2013 ST4 22 -0.170 0.238 0.669 - 1C2013 ST7 23 -0.072 0.407 0.132 - 1C2013 ST8 24 -0.082 0.112 0.131 - 1C2013 ST5 25 0.183 0.856 0.132 - 1C2013 ST6 26 0.179 0.561 0.131 - 1C2013 ST3 27 0.081 0.391 0.668 - 1C2013 ST2 28 0.091 0.686 0.669 - 1C2013 HO3 29 0.084 0.120 0.595 - 1C2013 HO4 30 0.181 0.230 0.205 - 1C2013 HO2 31 0.441 0.679 0.205 - 1C2013 HO1 32 0.344 0.568 0.595 - 1C2013 OHS3 33 0.101 0.122 0.499 - 1C2013 OHS4 34 0.163 0.228 0.301 - 1C2013 OH2 35 0.424 0.677 0.301 - 1C2013 OH1 36 0.362 0.570 0.499 - 1C2013 AO4 37 0.260 0.101 0.400 - 1C2013 MGO3 38 0.004 0.249 0.400 - 1C2013 AO1 39 0.265 0.698 0.400 - 1C2013 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2013.itp b/package/ClayCode/data/data/UCS/CD21/C2013.itp deleted file mode 100644 index 6a9c1b23..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2013.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2013 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2013 OB11 1 -1.050008 16.000000 - 2 obos 1 C2013 OBO44 2 -1.180808 16.000000 - 3 obos 1 C2013 OBO77 3 -1.180808 16.000000 - 4 obos 1 C2013 OBO88 4 -1.180808 16.000000 - 5 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C2013 ST2 28 2.100000 28.090000 - 29 ho 1 C2013 HO3 29 0.425000 1.008000 - 30 ho 1 C2013 HO4 30 0.425000 1.008000 - 31 ho 1 C2013 HO2 31 0.425000 1.008000 - 32 ho 1 C2013 HO1 32 0.425000 1.008000 - 33 ohs 1 C2013 OHS3 33 -1.080810 16.000000 - 34 ohs 1 C2013 OHS4 34 -1.080810 16.000000 - 35 oh 1 C2013 OH2 35 -0.950010 16.000000 - 36 oh 1 C2013 OH1 36 -0.950010 16.000000 - 37 ao 1 C2013 AO4 37 1.575000 26.980000 - 38 mgo 1 C2013 MGO3 38 1.360000 24.310000 - 39 ao 1 C2013 AO1 39 1.575000 26.980000 - 40 ao 1 C2013 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2014.gro b/package/ClayCode/data/data/UCS/CD21/C2014.gro deleted file mode 100644 index ed80333c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2014.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2014 - 40 - 1C2014OBO11 1 0.317 0.847 0.506 - 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- 1C2018 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2018.itp b/package/ClayCode/data/data/UCS/CD21/C2018.itp deleted file mode 100644 index ff8476aa..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2018.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2018 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2018 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2018 OB44 2 -1.049983 16.000000 - 3 ob 1 C2018 OB77 3 -1.049983 16.000000 - 4 ob 1 C2018 OB88 4 -1.049983 16.000000 - 5 ob 1 C2018 OB55 5 -1.049983 16.000000 - 6 ob 1 C2018 OB66 6 -1.049983 16.000000 - 7 obts 1 C2018 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2018 OB22 8 -1.049983 16.000000 - 9 obts 1 C2018 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2018 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2018 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2018 OB85 12 -1.049983 16.000000 - 13 ob 1 C2018 OB78 13 -1.049983 16.000000 - 14 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a/package/ClayCode/data/data/UCS/CD21/C2019.itp b/package/ClayCode/data/data/UCS/CD21/C2019.itp deleted file mode 100644 index cb93ba64..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2019.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2019 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2019 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2019 OB44 2 -1.049983 16.000000 - 3 ob 1 C2019 OB77 3 -1.049983 16.000000 - 4 obts 1 C2019 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2019 OB55 5 -1.049983 16.000000 - 6 ob 1 C2019 OB66 6 -1.049983 16.000000 - 7 ob 1 C2019 OB33 7 -1.049983 16.000000 - 8 ob 1 C2019 OB22 8 -1.049983 16.000000 - 9 ob 1 C2019 OB34 9 -1.049983 16.000000 - 10 obts 1 C2019 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2019 OB43 11 -1.049983 16.000000 - 12 obts 1 C2019 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2019 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2019 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2019 OB67 15 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26.980000 - 39 ao 1 C2019 AO1 39 1.575000 26.980000 - 40 ao 1 C2019 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2020.gro b/package/ClayCode/data/data/UCS/CD21/C2020.gro deleted file mode 100644 index 137b06db..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2020.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2020 - 40 - 1C2020OBT11 1 0.317 0.847 0.506 - 1C2020 OB44 2 -0.155 0.225 0.507 - 1C2020 OB77 3 -0.053 0.400 0.294 - 1C2020 OB88 4 -0.097 0.125 0.294 - 1C2020 OB55 5 0.202 0.848 0.294 - 1C2020OBT66 6 0.164 0.574 0.294 - 1C2020 OB33 7 0.062 0.399 0.506 - 1C2020 OB22 8 0.106 0.673 0.507 - 1C2020 OB34 9 -0.031 0.293 0.730 - 1C2020OBT14 10 0.316 0.988 0.729 - 1C2020 OB43 11 0.229 0.342 0.706 - 1C2020 OB85 12 -0.221 0.057 0.070 - 1C2020 OB78 13 -0.052 0.259 0.071 - 1C2020 OB58 14 0.035 0.008 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b/package/ClayCode/data/data/UCS/CD21/C2020.itp deleted file mode 100644 index cf9a0e59..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2020.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2020 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2020 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2020 OB44 2 -1.049983 16.000000 - 3 ob 1 C2020 OB77 3 -1.049983 16.000000 - 4 ob 1 C2020 OB88 4 -1.049983 16.000000 - 5 ob 1 C2020 OB55 5 -1.049983 16.000000 - 6 obts 1 C2020 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2020 OB33 7 -1.049983 16.000000 - 8 ob 1 C2020 OB22 8 -1.049983 16.000000 - 9 ob 1 C2020 OB34 9 -1.049983 16.000000 - 10 obts 1 C2020 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2020 OB43 11 -1.049983 16.000000 - 12 ob 1 C2020 OB85 12 -1.049983 16.000000 - 13 ob 1 C2020 OB78 13 -1.049983 16.000000 - 14 ob 1 C2020 OB58 14 -1.049983 16.000000 - 15 obts 1 C2020 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2020 OBT56 16 -1.168783 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ao 1 C2020 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2021.gro b/package/ClayCode/data/data/UCS/CD21/C2021.gro deleted file mode 100644 index 19210b34..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2021.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2021 - 40 - 1C2021OBT11 1 0.317 0.847 0.506 - 1C2021 OB44 2 -0.155 0.225 0.507 - 1C2021 OB77 3 -0.053 0.400 0.294 - 1C2021 OB88 4 -0.097 0.125 0.294 - 1C2021 OB55 5 0.202 0.848 0.294 - 1C2021 OB66 6 0.164 0.574 0.294 - 1C2021 OB33 7 0.062 0.399 0.506 - 1C2021 OB22 8 0.106 0.673 0.507 - 1C2021 OB34 9 -0.031 0.293 0.730 - 1C2021OBT14 10 0.316 0.988 0.729 - 1C2021 OB43 11 0.229 0.342 0.706 - 1C2021 OB85 12 -0.221 0.057 0.070 - 1C2021 OB78 13 -0.052 0.259 0.071 - 1C2021 OB58 14 0.035 0.008 0.095 - 1C2021 OB67 15 0.040 0.505 0.070 - 1C2021 OB56 16 0.209 0.707 0.071 - 1C2021 OB76 17 0.296 0.457 0.095 - 1C2021OBT12 18 0.229 0.742 0.730 - 1C2021 OB23 19 0.061 0.539 0.729 - 1C2021OBT21 20 0.490 0.790 0.706 - 1C2021 AT1 21 0.336 0.840 0.668 - 1C2021 ST4 22 -0.170 0.238 0.669 - 1C2021 ST7 23 -0.072 0.407 0.132 - 1C2021 ST8 24 -0.082 0.112 0.131 - 1C2021 ST5 25 0.183 0.856 0.132 - 1C2021 ST6 26 0.179 0.561 0.131 - 1C2021 ST3 27 0.081 0.391 0.668 - 1C2021 ST2 28 0.091 0.686 0.669 - 1C2021 HO3 29 0.084 0.120 0.595 - 1C2021 HO4 30 0.181 0.230 0.205 - 1C2021 HO2 31 0.441 0.679 0.205 - 1C2021 HO1 32 0.344 0.568 0.595 - 1C2021 OH3 33 0.101 0.122 0.499 - 1C2021 OH4 34 0.163 0.228 0.301 - 1C2021 OH2 35 0.424 0.677 0.301 - 1C2021 OH1 36 0.362 0.570 0.499 - 1C2021 AO4 37 0.260 0.101 0.400 - 1C2021 FEO3 38 0.004 0.249 0.400 - 1C2021 AO1 39 0.265 0.698 0.400 - 1C2021 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2021.itp b/package/ClayCode/data/data/UCS/CD21/C2021.itp deleted file mode 100644 index 5fe74b69..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2021.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2021 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2021 OBT11 1 -1.168792 16.000000 - 2 ob 1 C2021 OB44 2 -1.049992 16.000000 - 3 ob 1 C2021 OB77 3 -1.049992 16.000000 - 4 ob 1 C2021 OB88 4 -1.049992 16.000000 - 5 ob 1 C2021 OB55 5 -1.049992 16.000000 - 6 ob 1 C2021 OB66 6 -1.049992 16.000000 - 7 ob 1 C2021 OB33 7 -1.049992 16.000000 - 8 ob 1 C2021 OB22 8 -1.049992 16.000000 - 9 ob 1 C2021 OB34 9 -1.049992 16.000000 - 10 obts 1 C2021 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2021 OB43 11 -1.049992 16.000000 - 12 ob 1 C2021 OB85 12 -1.049992 16.000000 - 13 ob 1 C2021 OB78 13 -1.049992 16.000000 - 14 ob 1 C2021 OB58 14 -1.049992 16.000000 - 15 ob 1 C2021 OB67 15 -1.049992 16.000000 - 16 ob 1 C2021 OB56 16 -1.049992 16.000000 - 17 ob 1 C2021 OB76 17 -1.049992 16.000000 - 18 obts 1 C2021 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2021 OB23 19 -1.049992 16.000000 - 20 obts 1 C2021 OBT21 20 -1.168792 16.000000 - 21 at 1 C2021 AT1 21 1.575000 26.980000 - 22 st 1 C2021 ST4 22 2.100000 28.090000 - 23 st 1 C2021 ST7 23 2.100000 28.090000 - 24 st 1 C2021 ST8 24 2.100000 28.090000 - 25 st 1 C2021 ST5 25 2.100000 28.090000 - 26 st 1 C2021 ST6 26 2.100000 28.090000 - 27 st 1 C2021 ST3 27 2.100000 28.090000 - 28 st 1 C2021 ST2 28 2.100000 28.090000 - 29 ho 1 C2021 HO3 29 0.425000 1.008000 - 30 ho 1 C2021 HO4 30 0.425000 1.008000 - 31 ho 1 C2021 HO2 31 0.425000 1.008000 - 32 ho 1 C2021 HO1 32 0.425000 1.008000 - 33 oh 1 C2021 OH3 33 -0.949990 16.000000 - 34 oh 1 C2021 OH4 34 -0.949990 16.000000 - 35 oh 1 C2021 OH2 35 -0.949990 16.000000 - 36 oh 1 C2021 OH1 36 -0.949990 16.000000 - 37 ao 1 C2021 AO4 37 1.575000 26.980000 - 38 feo 1 C2021 FEO3 38 1.575000 55.850000 - 39 ao 1 C2021 AO1 39 1.575000 26.980000 - 40 ao 1 C2021 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2022.gro b/package/ClayCode/data/data/UCS/CD21/C2022.gro deleted file mode 100644 index e951ccfe..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2022.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2022 - 40 - 1C2022OBT11 1 0.317 0.847 0.506 - 1C2022 OB44 2 -0.155 0.225 0.507 - 1C2022 OB77 3 -0.053 0.400 0.294 - 1C2022 OB88 4 -0.097 0.125 0.294 - 1C2022 OB55 5 0.202 0.848 0.294 - 1C2022 OB66 6 0.164 0.574 0.294 - 1C2022 OB33 7 0.062 0.399 0.506 - 1C2022 OB22 8 0.106 0.673 0.507 - 1C2022 OB34 9 -0.031 0.293 0.730 - 1C2022OBT14 10 0.316 0.988 0.729 - 1C2022 OB43 11 0.229 0.342 0.706 - 1C2022 OB85 12 -0.221 0.057 0.070 - 1C2022 OB78 13 -0.052 0.259 0.071 - 1C2022 OB58 14 0.035 0.008 0.095 - 1C2022 OB67 15 0.040 0.505 0.070 - 1C2022 OB56 16 0.209 0.707 0.071 - 1C2022 OB76 17 0.296 0.457 0.095 - 1C2022OBT12 18 0.229 0.742 0.730 - 1C2022 OB23 19 0.061 0.539 0.729 - 1C2022OBT21 20 0.490 0.790 0.706 - 1C2022 AT1 21 0.336 0.840 0.668 - 1C2022 ST4 22 -0.170 0.238 0.669 - 1C2022 ST7 23 -0.072 0.407 0.132 - 1C2022 ST8 24 -0.082 0.112 0.131 - 1C2022 ST5 25 0.183 0.856 0.132 - 1C2022 ST6 26 0.179 0.561 0.131 - 1C2022 ST3 27 0.081 0.391 0.668 - 1C2022 ST2 28 0.091 0.686 0.669 - 1C2022 HO3 29 0.084 0.120 0.595 - 1C2022 HO4 30 0.181 0.230 0.205 - 1C2022 HO2 31 0.441 0.679 0.205 - 1C2022 HO1 32 0.344 0.568 0.595 - 1C2022 OH3 33 0.101 0.122 0.499 - 1C2022 OH4 34 0.163 0.228 0.301 - 1C2022 OH2 35 0.424 0.677 0.301 - 1C2022 OH1 36 0.362 0.570 0.499 - 1C2022 AO4 37 0.260 0.101 0.400 - 1C2022 AO3 38 0.004 0.249 0.400 - 1C2022 FEO1 39 0.265 0.698 0.400 - 1C2022 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2022.itp b/package/ClayCode/data/data/UCS/CD21/C2022.itp deleted file mode 100644 index c514762a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2022.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2022 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2022 OBT11 1 -1.168792 16.000000 - 2 ob 1 C2022 OB44 2 -1.049992 16.000000 - 3 ob 1 C2022 OB77 3 -1.049992 16.000000 - 4 ob 1 C2022 OB88 4 -1.049992 16.000000 - 5 ob 1 C2022 OB55 5 -1.049992 16.000000 - 6 ob 1 C2022 OB66 6 -1.049992 16.000000 - 7 ob 1 C2022 OB33 7 -1.049992 16.000000 - 8 ob 1 C2022 OB22 8 -1.049992 16.000000 - 9 ob 1 C2022 OB34 9 -1.049992 16.000000 - 10 obts 1 C2022 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2022 OB43 11 -1.049992 16.000000 - 12 ob 1 C2022 OB85 12 -1.049992 16.000000 - 13 ob 1 C2022 OB78 13 -1.049992 16.000000 - 14 ob 1 C2022 OB58 14 -1.049992 16.000000 - 15 ob 1 C2022 OB67 15 -1.049992 16.000000 - 16 ob 1 C2022 OB56 16 -1.049992 16.000000 - 17 ob 1 C2022 OB76 17 -1.049992 16.000000 - 18 obts 1 C2022 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2022 OB23 19 -1.049992 16.000000 - 20 obts 1 C2022 OBT21 20 -1.168792 16.000000 - 21 at 1 C2022 AT1 21 1.575000 26.980000 - 22 st 1 C2022 ST4 22 2.100000 28.090000 - 23 st 1 C2022 ST7 23 2.100000 28.090000 - 24 st 1 C2022 ST8 24 2.100000 28.090000 - 25 st 1 C2022 ST5 25 2.100000 28.090000 - 26 st 1 C2022 ST6 26 2.100000 28.090000 - 27 st 1 C2022 ST3 27 2.100000 28.090000 - 28 st 1 C2022 ST2 28 2.100000 28.090000 - 29 ho 1 C2022 HO3 29 0.425000 1.008000 - 30 ho 1 C2022 HO4 30 0.425000 1.008000 - 31 ho 1 C2022 HO2 31 0.425000 1.008000 - 32 ho 1 C2022 HO1 32 0.425000 1.008000 - 33 oh 1 C2022 OH3 33 -0.949990 16.000000 - 34 oh 1 C2022 OH4 34 -0.949990 16.000000 - 35 oh 1 C2022 OH2 35 -0.949990 16.000000 - 36 oh 1 C2022 OH1 36 -0.949990 16.000000 - 37 ao 1 C2022 AO4 37 1.575000 26.980000 - 38 ao 1 C2022 AO3 38 1.575000 26.980000 - 39 feo 1 C2022 FEO1 39 1.575000 55.850000 - 40 ao 1 C2022 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2023.gro b/package/ClayCode/data/data/UCS/CD21/C2023.gro deleted file mode 100644 index 26dc39b9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2023.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2023 - 40 - 1C2023OBT11 1 0.317 0.847 0.506 - 1C2023OBO44 2 -0.155 0.225 0.507 - 1C2023OBO77 3 -0.053 0.400 0.294 - 1C2023OBO88 4 -0.097 0.125 0.294 - 1C2023 OB55 5 0.202 0.848 0.294 - 1C2023 OB66 6 0.164 0.574 0.294 - 1C2023OBO33 7 0.062 0.399 0.506 - 1C2023 OB22 8 0.106 0.673 0.507 - 1C2023 OB34 9 -0.031 0.293 0.730 - 1C2023OBT14 10 0.316 0.988 0.729 - 1C2023 OB43 11 0.229 0.342 0.706 - 1C2023 OB85 12 -0.221 0.057 0.070 - 1C2023 OB78 13 -0.052 0.259 0.071 - 1C2023 OB58 14 0.035 0.008 0.095 - 1C2023 OB67 15 0.040 0.505 0.070 - 1C2023 OB56 16 0.209 0.707 0.071 - 1C2023 OB76 17 0.296 0.457 0.095 - 1C2023OBT12 18 0.229 0.742 0.730 - 1C2023 OB23 19 0.061 0.539 0.729 - 1C2023OBT21 20 0.490 0.790 0.706 - 1C2023 AT1 21 0.336 0.840 0.668 - 1C2023 ST4 22 -0.170 0.238 0.669 - 1C2023 ST7 23 -0.072 0.407 0.132 - 1C2023 ST8 24 -0.082 0.112 0.131 - 1C2023 ST5 25 0.183 0.856 0.132 - 1C2023 ST6 26 0.179 0.561 0.131 - 1C2023 ST3 27 0.081 0.391 0.668 - 1C2023 ST2 28 0.091 0.686 0.669 - 1C2023 HO3 29 0.084 0.120 0.595 - 1C2023 HO4 30 0.181 0.230 0.205 - 1C2023 HO2 31 0.441 0.679 0.205 - 1C2023 HO1 32 0.344 0.568 0.595 - 1C2023 OHS3 33 0.101 0.122 0.499 - 1C2023 OHS4 34 0.163 0.228 0.301 - 1C2023 OH2 35 0.424 0.677 0.301 - 1C2023 OH1 36 0.362 0.570 0.499 - 1C2023 AO4 37 0.260 0.101 0.400 - 1C2023 FE23 38 0.004 0.249 0.400 - 1C2023 AO1 39 0.265 0.698 0.400 - 1C2023 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2023.itp b/package/ClayCode/data/data/UCS/CD21/C2023.itp deleted file mode 100644 index 4d3a5edc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2023.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2023 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2023 OBT11 1 -1.168800 16.000000 - 2 obos 1 C2023 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2023 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2023 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2023 OB55 5 -1.050000 16.000000 - 6 ob 1 C2023 OB66 6 -1.050000 16.000000 - 7 obos 1 C2023 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2023 OB22 8 -1.050000 16.000000 - 9 ob 1 C2023 OB34 9 -1.050000 16.000000 - 10 obts 1 C2023 OBT14 10 -1.168800 16.000000 - 11 ob 1 C2023 OB43 11 -1.050000 16.000000 - 12 ob 1 C2023 OB85 12 -1.050000 16.000000 - 13 ob 1 C2023 OB78 13 -1.050000 16.000000 - 14 ob 1 C2023 OB58 14 -1.050000 16.000000 - 15 ob 1 C2023 OB67 15 -1.050000 16.000000 - 16 ob 1 C2023 OB56 16 -1.050000 16.000000 - 17 ob 1 C2023 OB76 17 -1.050000 16.000000 - 18 obts 1 C2023 OBT12 18 -1.168800 16.000000 - 19 ob 1 C2023 OB23 19 -1.050000 16.000000 - 20 obts 1 C2023 OBT21 20 -1.168800 16.000000 - 21 at 1 C2023 AT1 21 1.575000 26.980000 - 22 st 1 C2023 ST4 22 2.100000 28.090000 - 23 st 1 C2023 ST7 23 2.100000 28.090000 - 24 st 1 C2023 ST8 24 2.100000 28.090000 - 25 st 1 C2023 ST5 25 2.100000 28.090000 - 26 st 1 C2023 ST6 26 2.100000 28.090000 - 27 st 1 C2023 ST3 27 2.100000 28.090000 - 28 st 1 C2023 ST2 28 2.100000 28.090000 - 29 ho 1 C2023 HO3 29 0.425000 1.008000 - 30 ho 1 C2023 HO4 30 0.425000 1.008000 - 31 ho 1 C2023 HO2 31 0.425000 1.008000 - 32 ho 1 C2023 HO1 32 0.425000 1.008000 - 33 ohs 1 C2023 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2023 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2023 OH2 35 -0.950000 16.000000 - 36 oh 1 C2023 OH1 36 -0.950000 16.000000 - 37 ao 1 C2023 AO4 37 1.575000 26.980000 - 38 fe2 1 C2023 FE23 38 1.360000 55.850000 - 39 ao 1 C2023 AO1 39 1.575000 26.980000 - 40 ao 1 C2023 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2024.gro b/package/ClayCode/data/data/UCS/CD21/C2024.gro deleted file mode 100644 index 8b05d300..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2024.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2024 - 40 - 1C2024OBT11 1 0.317 0.847 0.506 - 1C2024 OB44 2 -0.155 0.225 0.507 - 1C2024 OB77 3 -0.053 0.400 0.294 - 1C2024 OB88 4 -0.097 0.125 0.294 - 1C2024OBO55 5 0.202 0.848 0.294 - 1C2024OBO66 6 0.164 0.574 0.294 - 1C2024 OB33 7 0.062 0.399 0.506 - 1C2024OBO22 8 0.106 0.673 0.507 - 1C2024 OB34 9 -0.031 0.293 0.730 - 1C2024OBT14 10 0.316 0.988 0.729 - 1C2024 OB43 11 0.229 0.342 0.706 - 1C2024 OB85 12 -0.221 0.057 0.070 - 1C2024 OB78 13 -0.052 0.259 0.071 - 1C2024 OB58 14 0.035 0.008 0.095 - 1C2024 OB67 15 0.040 0.505 0.070 - 1C2024 OB56 16 0.209 0.707 0.071 - 1C2024 OB76 17 0.296 0.457 0.095 - 1C2024OBT12 18 0.229 0.742 0.730 - 1C2024 OB23 19 0.061 0.539 0.729 - 1C2024OBT21 20 0.490 0.790 0.706 - 1C2024 AT1 21 0.336 0.840 0.668 - 1C2024 ST4 22 -0.170 0.238 0.669 - 1C2024 ST7 23 -0.072 0.407 0.132 - 1C2024 ST8 24 -0.082 0.112 0.131 - 1C2024 ST5 25 0.183 0.856 0.132 - 1C2024 ST6 26 0.179 0.561 0.131 - 1C2024 ST3 27 0.081 0.391 0.668 - 1C2024 ST2 28 0.091 0.686 0.669 - 1C2024 HO3 29 0.084 0.120 0.595 - 1C2024 HO4 30 0.181 0.230 0.205 - 1C2024 HO2 31 0.441 0.679 0.205 - 1C2024 HO1 32 0.344 0.568 0.595 - 1C2024 OH3 33 0.101 0.122 0.499 - 1C2024 OH4 34 0.163 0.228 0.301 - 1C2024 OHS2 35 0.424 0.677 0.301 - 1C2024 OHS1 36 0.362 0.570 0.499 - 1C2024 AO4 37 0.260 0.101 0.400 - 1C2024 AO3 38 0.004 0.249 0.400 - 1C2024 FE21 39 0.265 0.698 0.400 - 1C2024 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2024.itp b/package/ClayCode/data/data/UCS/CD21/C2024.itp deleted file mode 100644 index f4f6e64b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2024.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2024 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2024 OBT11 1 -1.174250 16.000000 - 2 ob 1 C2024 OB44 2 -1.055450 16.000000 - 3 ob 1 C2024 OB77 3 -1.055450 16.000000 - 4 ob 1 C2024 OB88 4 -1.055450 16.000000 - 5 obos 1 C2024 OBO55 5 -1.186250 16.000000 - 6 obos 1 C2024 OBO66 6 -1.186250 16.000000 - 7 ob 1 C2024 OB33 7 -1.055450 16.000000 - 8 obos 1 C2024 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2024 OB34 9 -1.055450 16.000000 - 10 obts 1 C2024 OBT14 10 -1.174250 16.000000 - 11 ob 1 C2024 OB43 11 -1.055450 16.000000 - 12 ob 1 C2024 OB85 12 -1.055450 16.000000 - 13 ob 1 C2024 OB78 13 -1.055450 16.000000 - 14 ob 1 C2024 OB58 14 -1.055450 16.000000 - 15 ob 1 C2024 OB67 15 -1.055450 16.000000 - 16 ob 1 C2024 OB56 16 -1.055450 16.000000 - 17 ob 1 C2024 OB76 17 -1.055450 16.000000 - 18 obts 1 C2024 OBT12 18 -1.174250 16.000000 - 19 ob 1 C2024 OB23 19 -1.055450 16.000000 - 20 obts 1 C2024 OBT21 20 -1.174250 16.000000 - 21 at 1 C2024 AT1 21 1.575000 26.980000 - 22 st 1 C2024 ST4 22 2.100000 28.090000 - 23 st 1 C2024 ST7 23 2.100000 28.090000 - 24 st 1 C2024 ST8 24 2.100000 28.090000 - 25 st 1 C2024 ST5 25 2.100000 28.090000 - 26 st 1 C2024 ST6 26 2.100000 28.090000 - 27 st 1 C2024 ST3 27 2.100000 28.090000 - 28 st 1 C2024 ST2 28 2.100000 28.090000 - 29 ho 1 C2024 HO3 29 0.425000 1.008000 - 30 ho 1 C2024 HO4 30 0.425000 1.008000 - 31 ho 1 C2024 HO2 31 0.425000 1.008000 - 32 ho 1 C2024 HO1 32 0.425000 1.008000 - 33 oh 1 C2024 OH3 33 -0.955450 16.000000 - 34 oh 1 C2024 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2024 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2024 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2024 AO4 37 1.575000 26.980000 - 38 ao 1 C2024 AO3 38 1.575000 26.980000 - 39 fe2 1 C2024 FE21 39 1.360000 55.850000 - 40 ao 1 C2024 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2025.gro b/package/ClayCode/data/data/UCS/CD21/C2025.gro deleted file mode 100644 index 370c8422..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2025.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2025 - 40 - 1C2025OBT11 1 0.317 0.847 0.506 - 1C2025OBO44 2 -0.155 0.225 0.507 - 1C2025OBO77 3 -0.053 0.400 0.294 - 1C2025OBO88 4 -0.097 0.125 0.294 - 1C2025 OB55 5 0.202 0.848 0.294 - 1C2025 OB66 6 0.164 0.574 0.294 - 1C2025OBO33 7 0.062 0.399 0.506 - 1C2025 OB22 8 0.106 0.673 0.507 - 1C2025 OB34 9 -0.031 0.293 0.730 - 1C2025OBT14 10 0.316 0.988 0.729 - 1C2025 OB43 11 0.229 0.342 0.706 - 1C2025 OB85 12 -0.221 0.057 0.070 - 1C2025 OB78 13 -0.052 0.259 0.071 - 1C2025 OB58 14 0.035 0.008 0.095 - 1C2025 OB67 15 0.040 0.505 0.070 - 1C2025 OB56 16 0.209 0.707 0.071 - 1C2025 OB76 17 0.296 0.457 0.095 - 1C2025OBT12 18 0.229 0.742 0.730 - 1C2025 OB23 19 0.061 0.539 0.729 - 1C2025OBT21 20 0.490 0.790 0.706 - 1C2025 AT1 21 0.336 0.840 0.668 - 1C2025 ST4 22 -0.170 0.238 0.669 - 1C2025 ST7 23 -0.072 0.407 0.132 - 1C2025 ST8 24 -0.082 0.112 0.131 - 1C2025 ST5 25 0.183 0.856 0.132 - 1C2025 ST6 26 0.179 0.561 0.131 - 1C2025 ST3 27 0.081 0.391 0.668 - 1C2025 ST2 28 0.091 0.686 0.669 - 1C2025 HO3 29 0.084 0.120 0.595 - 1C2025 HO4 30 0.181 0.230 0.205 - 1C2025 HO2 31 0.441 0.679 0.205 - 1C2025 HO1 32 0.344 0.568 0.595 - 1C2025 OHS3 33 0.101 0.122 0.499 - 1C2025 OHS4 34 0.163 0.228 0.301 - 1C2025 OH2 35 0.424 0.677 0.301 - 1C2025 OH1 36 0.362 0.570 0.499 - 1C2025 AO4 37 0.260 0.101 0.400 - 1C2025 MGO3 38 0.004 0.249 0.400 - 1C2025 AO1 39 0.265 0.698 0.400 - 1C2025 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2025.itp b/package/ClayCode/data/data/UCS/CD21/C2025.itp deleted file mode 100644 index 3de6e762..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2025.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2025 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2025 OBT11 1 -1.168800 16.000000 - 2 obos 1 C2025 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2025 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2025 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2025 OB55 5 -1.050000 16.000000 - 6 ob 1 C2025 OB66 6 -1.050000 16.000000 - 7 obos 1 C2025 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2025 OB22 8 -1.050000 16.000000 - 9 ob 1 C2025 OB34 9 -1.050000 16.000000 - 10 obts 1 C2025 OBT14 10 -1.168800 16.000000 - 11 ob 1 C2025 OB43 11 -1.050000 16.000000 - 12 ob 1 C2025 OB85 12 -1.050000 16.000000 - 13 ob 1 C2025 OB78 13 -1.050000 16.000000 - 14 ob 1 C2025 OB58 14 -1.050000 16.000000 - 15 ob 1 C2025 OB67 15 -1.050000 16.000000 - 16 ob 1 C2025 OB56 16 -1.050000 16.000000 - 17 ob 1 C2025 OB76 17 -1.050000 16.000000 - 18 obts 1 C2025 OBT12 18 -1.168800 16.000000 - 19 ob 1 C2025 OB23 19 -1.050000 16.000000 - 20 obts 1 C2025 OBT21 20 -1.168800 16.000000 - 21 at 1 C2025 AT1 21 1.575000 26.980000 - 22 st 1 C2025 ST4 22 2.100000 28.090000 - 23 st 1 C2025 ST7 23 2.100000 28.090000 - 24 st 1 C2025 ST8 24 2.100000 28.090000 - 25 st 1 C2025 ST5 25 2.100000 28.090000 - 26 st 1 C2025 ST6 26 2.100000 28.090000 - 27 st 1 C2025 ST3 27 2.100000 28.090000 - 28 st 1 C2025 ST2 28 2.100000 28.090000 - 29 ho 1 C2025 HO3 29 0.425000 1.008000 - 30 ho 1 C2025 HO4 30 0.425000 1.008000 - 31 ho 1 C2025 HO2 31 0.425000 1.008000 - 32 ho 1 C2025 HO1 32 0.425000 1.008000 - 33 ohs 1 C2025 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2025 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2025 OH2 35 -0.950000 16.000000 - 36 oh 1 C2025 OH1 36 -0.950000 16.000000 - 37 ao 1 C2025 AO4 37 1.575000 26.980000 - 38 mgo 1 C2025 MGO3 38 1.360000 24.310000 - 39 ao 1 C2025 AO1 39 1.575000 26.980000 - 40 ao 1 C2025 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2026.gro b/package/ClayCode/data/data/UCS/CD21/C2026.gro deleted file mode 100644 index fd5888f9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2026.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2026 - 40 - 1C2026OBT11 1 0.317 0.847 0.506 - 1C2026 OB44 2 -0.155 0.225 0.507 - 1C2026 OB77 3 -0.053 0.400 0.294 - 1C2026 OB88 4 -0.097 0.125 0.294 - 1C2026OBO55 5 0.202 0.848 0.294 - 1C2026OBO66 6 0.164 0.574 0.294 - 1C2026 OB33 7 0.062 0.399 0.506 - 1C2026OBO22 8 0.106 0.673 0.507 - 1C2026 OB34 9 -0.031 0.293 0.730 - 1C2026OBT14 10 0.316 0.988 0.729 - 1C2026 OB43 11 0.229 0.342 0.706 - 1C2026 OB85 12 -0.221 0.057 0.070 - 1C2026 OB78 13 -0.052 0.259 0.071 - 1C2026 OB58 14 0.035 0.008 0.095 - 1C2026 OB67 15 0.040 0.505 0.070 - 1C2026 OB56 16 0.209 0.707 0.071 - 1C2026 OB76 17 0.296 0.457 0.095 - 1C2026OBT12 18 0.229 0.742 0.730 - 1C2026 OB23 19 0.061 0.539 0.729 - 1C2026OBT21 20 0.490 0.790 0.706 - 1C2026 AT1 21 0.336 0.840 0.668 - 1C2026 ST4 22 -0.170 0.238 0.669 - 1C2026 ST7 23 -0.072 0.407 0.132 - 1C2026 ST8 24 -0.082 0.112 0.131 - 1C2026 ST5 25 0.183 0.856 0.132 - 1C2026 ST6 26 0.179 0.561 0.131 - 1C2026 ST3 27 0.081 0.391 0.668 - 1C2026 ST2 28 0.091 0.686 0.669 - 1C2026 HO3 29 0.084 0.120 0.595 - 1C2026 HO4 30 0.181 0.230 0.205 - 1C2026 HO2 31 0.441 0.679 0.205 - 1C2026 HO1 32 0.344 0.568 0.595 - 1C2026 OH3 33 0.101 0.122 0.499 - 1C2026 OH4 34 0.163 0.228 0.301 - 1C2026 OHS2 35 0.424 0.677 0.301 - 1C2026 OHS1 36 0.362 0.570 0.499 - 1C2026 AO4 37 0.260 0.101 0.400 - 1C2026 AO3 38 0.004 0.249 0.400 - 1C2026 MGO1 39 0.265 0.698 0.400 - 1C2026 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2026.itp b/package/ClayCode/data/data/UCS/CD21/C2026.itp deleted file mode 100644 index 2998331e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2026.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2026 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2026 OBT11 1 -1.174250 16.000000 - 2 ob 1 C2026 OB44 2 -1.055450 16.000000 - 3 ob 1 C2026 OB77 3 -1.055450 16.000000 - 4 ob 1 C2026 OB88 4 -1.055450 16.000000 - 5 obos 1 C2026 OBO55 5 -1.186250 16.000000 - 6 obos 1 C2026 OBO66 6 -1.186250 16.000000 - 7 ob 1 C2026 OB33 7 -1.055450 16.000000 - 8 obos 1 C2026 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2026 OB34 9 -1.055450 16.000000 - 10 obts 1 C2026 OBT14 10 -1.174250 16.000000 - 11 ob 1 C2026 OB43 11 -1.055450 16.000000 - 12 ob 1 C2026 OB85 12 -1.055450 16.000000 - 13 ob 1 C2026 OB78 13 -1.055450 16.000000 - 14 ob 1 C2026 OB58 14 -1.055450 16.000000 - 15 ob 1 C2026 OB67 15 -1.055450 16.000000 - 16 ob 1 C2026 OB56 16 -1.055450 16.000000 - 17 ob 1 C2026 OB76 17 -1.055450 16.000000 - 18 obts 1 C2026 OBT12 18 -1.174250 16.000000 - 19 ob 1 C2026 OB23 19 -1.055450 16.000000 - 20 obts 1 C2026 OBT21 20 -1.174250 16.000000 - 21 at 1 C2026 AT1 21 1.575000 26.980000 - 22 st 1 C2026 ST4 22 2.100000 28.090000 - 23 st 1 C2026 ST7 23 2.100000 28.090000 - 24 st 1 C2026 ST8 24 2.100000 28.090000 - 25 st 1 C2026 ST5 25 2.100000 28.090000 - 26 st 1 C2026 ST6 26 2.100000 28.090000 - 27 st 1 C2026 ST3 27 2.100000 28.090000 - 28 st 1 C2026 ST2 28 2.100000 28.090000 - 29 ho 1 C2026 HO3 29 0.425000 1.008000 - 30 ho 1 C2026 HO4 30 0.425000 1.008000 - 31 ho 1 C2026 HO2 31 0.425000 1.008000 - 32 ho 1 C2026 HO1 32 0.425000 1.008000 - 33 oh 1 C2026 OH3 33 -0.955450 16.000000 - 34 oh 1 C2026 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2026 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2026 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2026 AO4 37 1.575000 26.980000 - 38 ao 1 C2026 AO3 38 1.575000 26.980000 - 39 mgo 1 C2026 MGO1 39 1.360000 24.310000 - 40 ao 1 C2026 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2027.gro b/package/ClayCode/data/data/UCS/CD21/C2027.gro deleted file mode 100644 index 789e0cde..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2027.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2027 - 40 - 1C2027 OB11 1 0.317 0.847 0.506 - 1C2027 OB44 2 -0.155 0.225 0.507 - 1C2027 OB77 3 -0.053 0.400 0.294 - 1C2027OBT88 4 -0.097 0.125 0.294 - 1C2027 OB55 5 0.202 0.848 0.294 - 1C2027 OB66 6 0.164 0.574 0.294 - 1C2027OBT33 7 0.062 0.399 0.506 - 1C2027 OB22 8 0.106 0.673 0.507 - 1C2027OBT34 9 -0.031 0.293 0.730 - 1C2027 OB14 10 0.316 0.988 0.729 - 1C2027OBT43 11 0.229 0.342 0.706 - 1C2027OBT85 12 -0.221 0.057 0.070 - 1C2027OBT78 13 -0.052 0.259 0.071 - 1C2027OBT58 14 0.035 0.008 0.095 - 1C2027 OB67 15 0.040 0.505 0.070 - 1C2027 OB56 16 0.209 0.707 0.071 - 1C2027 OB76 17 0.296 0.457 0.095 - 1C2027 OB12 18 0.229 0.742 0.730 - 1C2027OBT23 19 0.061 0.539 0.729 - 1C2027 OB21 20 0.490 0.790 0.706 - 1C2027 ST1 21 0.336 0.840 0.668 - 1C2027 ST4 22 -0.170 0.238 0.669 - 1C2027 ST7 23 -0.072 0.407 0.132 - 1C2027 AT8 24 -0.082 0.112 0.131 - 1C2027 ST5 25 0.183 0.856 0.132 - 1C2027 ST6 26 0.179 0.561 0.131 - 1C2027 AT3 27 0.081 0.391 0.668 - 1C2027 ST2 28 0.091 0.686 0.669 - 1C2027 HO3 29 0.084 0.120 0.595 - 1C2027 HO4 30 0.181 0.230 0.205 - 1C2027 HO2 31 0.441 0.679 0.205 - 1C2027 HO1 32 0.344 0.568 0.595 - 1C2027 OH3 33 0.101 0.122 0.499 - 1C2027 OH4 34 0.163 0.228 0.301 - 1C2027 OH2 35 0.424 0.677 0.301 - 1C2027 OH1 36 0.362 0.570 0.499 - 1C2027 AO4 37 0.260 0.101 0.400 - 1C2027 AO3 38 0.004 0.249 0.400 - 1C2027 AO1 39 0.265 0.698 0.400 - 1C2027 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2027.itp b/package/ClayCode/data/data/UCS/CD21/C2027.itp deleted file mode 100644 index ff16b734..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2027.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2027 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2027 OB11 1 -1.049983 16.000000 - 2 ob 1 C2027 OB44 2 -1.049983 16.000000 - 3 ob 1 C2027 OB77 3 -1.049983 16.000000 - 4 obts 1 C2027 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2027 OB55 5 -1.049983 16.000000 - 6 ob 1 C2027 OB66 6 -1.049983 16.000000 - 7 obts 1 C2027 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2027 OB22 8 -1.049983 16.000000 - 9 obts 1 C2027 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2027 OB14 10 -1.049983 16.000000 - 11 obts 1 C2027 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2027 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2027 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2027 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2027 OB67 15 -1.049983 16.000000 - 16 ob 1 C2027 OB56 16 -1.049983 16.000000 - 17 ob 1 C2027 OB76 17 -1.049983 16.000000 - 18 ob 1 C2027 OB12 18 -1.049983 16.000000 - 19 obts 1 C2027 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2027 OB21 20 -1.049983 16.000000 - 21 st 1 C2027 ST1 21 2.100000 28.090000 - 22 st 1 C2027 ST4 22 2.100000 28.090000 - 23 st 1 C2027 ST7 23 2.100000 28.090000 - 24 at 1 C2027 AT8 24 1.575000 26.980000 - 25 st 1 C2027 ST5 25 2.100000 28.090000 - 26 st 1 C2027 ST6 26 2.100000 28.090000 - 27 at 1 C2027 AT3 27 1.575000 26.980000 - 28 st 1 C2027 ST2 28 2.100000 28.090000 - 29 ho 1 C2027 HO3 29 0.425000 1.008000 - 30 ho 1 C2027 HO4 30 0.425000 1.008000 - 31 ho 1 C2027 HO2 31 0.425000 1.008000 - 32 ho 1 C2027 HO1 32 0.425000 1.008000 - 33 oh 1 C2027 OH3 33 -0.949985 16.000000 - 34 oh 1 C2027 OH4 34 -0.949985 16.000000 - 35 oh 1 C2027 OH2 35 -0.949985 16.000000 - 36 oh 1 C2027 OH1 36 -0.949985 16.000000 - 37 ao 1 C2027 AO4 37 1.575000 26.980000 - 38 ao 1 C2027 AO3 38 1.575000 26.980000 - 39 ao 1 C2027 AO1 39 1.575000 26.980000 - 40 ao 1 C2027 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2028.gro b/package/ClayCode/data/data/UCS/CD21/C2028.gro deleted file mode 100644 index 4228bca4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2028.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2028 - 40 - 1C2028 OB11 1 0.317 0.847 0.506 - 1C2028 OB44 2 -0.155 0.225 0.507 - 1C2028 OB77 3 -0.053 0.400 0.294 - 1C2028 OB88 4 -0.097 0.125 0.294 - 1C2028 OB55 5 0.202 0.848 0.294 - 1C2028OBT66 6 0.164 0.574 0.294 - 1C2028OBT33 7 0.062 0.399 0.506 - 1C2028 OB22 8 0.106 0.673 0.507 - 1C2028OBT34 9 -0.031 0.293 0.730 - 1C2028 OB14 10 0.316 0.988 0.729 - 1C2028OBT43 11 0.229 0.342 0.706 - 1C2028 OB85 12 -0.221 0.057 0.070 - 1C2028 OB78 13 -0.052 0.259 0.071 - 1C2028 OB58 14 0.035 0.008 0.095 - 1C2028OBT67 15 0.040 0.505 0.070 - 1C2028OBT56 16 0.209 0.707 0.071 - 1C2028OBT76 17 0.296 0.457 0.095 - 1C2028 OB12 18 0.229 0.742 0.730 - 1C2028OBT23 19 0.061 0.539 0.729 - 1C2028 OB21 20 0.490 0.790 0.706 - 1C2028 ST1 21 0.336 0.840 0.668 - 1C2028 ST4 22 -0.170 0.238 0.669 - 1C2028 ST7 23 -0.072 0.407 0.132 - 1C2028 ST8 24 -0.082 0.112 0.131 - 1C2028 ST5 25 0.183 0.856 0.132 - 1C2028 AT6 26 0.179 0.561 0.131 - 1C2028 AT3 27 0.081 0.391 0.668 - 1C2028 ST2 28 0.091 0.686 0.669 - 1C2028 HO3 29 0.084 0.120 0.595 - 1C2028 HO4 30 0.181 0.230 0.205 - 1C2028 HO2 31 0.441 0.679 0.205 - 1C2028 HO1 32 0.344 0.568 0.595 - 1C2028 OH3 33 0.101 0.122 0.499 - 1C2028 OH4 34 0.163 0.228 0.301 - 1C2028 OH2 35 0.424 0.677 0.301 - 1C2028 OH1 36 0.362 0.570 0.499 - 1C2028 AO4 37 0.260 0.101 0.400 - 1C2028 AO3 38 0.004 0.249 0.400 - 1C2028 AO1 39 0.265 0.698 0.400 - 1C2028 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2028.itp b/package/ClayCode/data/data/UCS/CD21/C2028.itp deleted file mode 100644 index d6d2c2d2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2028.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2028 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2028 OB11 1 -1.049983 16.000000 - 2 ob 1 C2028 OB44 2 -1.049983 16.000000 - 3 ob 1 C2028 OB77 3 -1.049983 16.000000 - 4 ob 1 C2028 OB88 4 -1.049983 16.000000 - 5 ob 1 C2028 OB55 5 -1.049983 16.000000 - 6 obts 1 C2028 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2028 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2028 OB22 8 -1.049983 16.000000 - 9 obts 1 C2028 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2028 OB14 10 -1.049983 16.000000 - 11 obts 1 C2028 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2028 OB85 12 -1.049983 16.000000 - 13 ob 1 C2028 OB78 13 -1.049983 16.000000 - 14 ob 1 C2028 OB58 14 -1.049983 16.000000 - 15 obts 1 C2028 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2028 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2028 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2028 OB12 18 -1.049983 16.000000 - 19 obts 1 C2028 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2028 OB21 20 -1.049983 16.000000 - 21 st 1 C2028 ST1 21 2.100000 28.090000 - 22 st 1 C2028 ST4 22 2.100000 28.090000 - 23 st 1 C2028 ST7 23 2.100000 28.090000 - 24 st 1 C2028 ST8 24 2.100000 28.090000 - 25 st 1 C2028 ST5 25 2.100000 28.090000 - 26 at 1 C2028 AT6 26 1.575000 26.980000 - 27 at 1 C2028 AT3 27 1.575000 26.980000 - 28 st 1 C2028 ST2 28 2.100000 28.090000 - 29 ho 1 C2028 HO3 29 0.425000 1.008000 - 30 ho 1 C2028 HO4 30 0.425000 1.008000 - 31 ho 1 C2028 HO2 31 0.425000 1.008000 - 32 ho 1 C2028 HO1 32 0.425000 1.008000 - 33 oh 1 C2028 OH3 33 -0.949985 16.000000 - 34 oh 1 C2028 OH4 34 -0.949985 16.000000 - 35 oh 1 C2028 OH2 35 -0.949985 16.000000 - 36 oh 1 C2028 OH1 36 -0.949985 16.000000 - 37 ao 1 C2028 AO4 37 1.575000 26.980000 - 38 ao 1 C2028 AO3 38 1.575000 26.980000 - 39 ao 1 C2028 AO1 39 1.575000 26.980000 - 40 ao 1 C2028 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2029.gro b/package/ClayCode/data/data/UCS/CD21/C2029.gro deleted file mode 100644 index 75b602d2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2029.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2029 - 40 - 1C2029OBT11 1 0.317 0.847 0.506 - 1C2029 OB44 2 -0.155 0.225 0.507 - 1C2029 OB77 3 -0.053 0.400 0.294 - 1C2029 OB88 4 -0.097 0.125 0.294 - 1C2029 OB55 5 0.202 0.848 0.294 - 1C2029 OB66 6 0.164 0.574 0.294 - 1C2029OBT33 7 0.062 0.399 0.506 - 1C2029 OB22 8 0.106 0.673 0.507 - 1C2029OBT34 9 -0.031 0.293 0.730 - 1C2029OBT14 10 0.316 0.988 0.729 - 1C2029OBT43 11 0.229 0.342 0.706 - 1C2029 OB85 12 -0.221 0.057 0.070 - 1C2029 OB78 13 -0.052 0.259 0.071 - 1C2029 OB58 14 0.035 0.008 0.095 - 1C2029 OB67 15 0.040 0.505 0.070 - 1C2029 OB56 16 0.209 0.707 0.071 - 1C2029 OB76 17 0.296 0.457 0.095 - 1C2029OBT12 18 0.229 0.742 0.730 - 1C2029OBT23 19 0.061 0.539 0.729 - 1C2029OBT21 20 0.490 0.790 0.706 - 1C2029 FET1 21 0.336 0.840 0.668 - 1C2029 ST4 22 -0.170 0.238 0.669 - 1C2029 ST7 23 -0.072 0.407 0.132 - 1C2029 ST8 24 -0.082 0.112 0.131 - 1C2029 ST5 25 0.183 0.856 0.132 - 1C2029 ST6 26 0.179 0.561 0.131 - 1C2029 AT3 27 0.081 0.391 0.668 - 1C2029 ST2 28 0.091 0.686 0.669 - 1C2029 HO3 29 0.084 0.120 0.595 - 1C2029 HO4 30 0.181 0.230 0.205 - 1C2029 HO2 31 0.441 0.679 0.205 - 1C2029 HO1 32 0.344 0.568 0.595 - 1C2029 OH3 33 0.101 0.122 0.499 - 1C2029 OH4 34 0.163 0.228 0.301 - 1C2029 OH2 35 0.424 0.677 0.301 - 1C2029 OH1 36 0.362 0.570 0.499 - 1C2029 AO4 37 0.260 0.101 0.400 - 1C2029 AO3 38 0.004 0.249 0.400 - 1C2029 AO1 39 0.265 0.698 0.400 - 1C2029 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2029.itp b/package/ClayCode/data/data/UCS/CD21/C2029.itp deleted file mode 100644 index 4aa61472..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2029.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2029 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2029 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2029 OB44 2 -1.049983 16.000000 - 3 ob 1 C2029 OB77 3 -1.049983 16.000000 - 4 ob 1 C2029 OB88 4 -1.049983 16.000000 - 5 ob 1 C2029 OB55 5 -1.049983 16.000000 - 6 ob 1 C2029 OB66 6 -1.049983 16.000000 - 7 obts 1 C2029 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2029 OB22 8 -1.049983 16.000000 - 9 obts 1 C2029 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2029 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2029 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2029 OB85 12 -1.049983 16.000000 - 13 ob 1 C2029 OB78 13 -1.049983 16.000000 - 14 ob 1 C2029 OB58 14 -1.049983 16.000000 - 15 ob 1 C2029 OB67 15 -1.049983 16.000000 - 16 ob 1 C2029 OB56 16 -1.049983 16.000000 - 17 ob 1 C2029 OB76 17 -1.049983 16.000000 - 18 obts 1 C2029 OBT12 18 -1.168783 16.000000 - 19 obts 1 C2029 OBT23 19 -1.168783 16.000000 - 20 obts 1 C2029 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2029 FET1 21 1.575000 55.850000 - 22 st 1 C2029 ST4 22 2.100000 28.090000 - 23 st 1 C2029 ST7 23 2.100000 28.090000 - 24 st 1 C2029 ST8 24 2.100000 28.090000 - 25 st 1 C2029 ST5 25 2.100000 28.090000 - 26 st 1 C2029 ST6 26 2.100000 28.090000 - 27 at 1 C2029 AT3 27 1.575000 26.980000 - 28 st 1 C2029 ST2 28 2.100000 28.090000 - 29 ho 1 C2029 HO3 29 0.425000 1.008000 - 30 ho 1 C2029 HO4 30 0.425000 1.008000 - 31 ho 1 C2029 HO2 31 0.425000 1.008000 - 32 ho 1 C2029 HO1 32 0.425000 1.008000 - 33 oh 1 C2029 OH3 33 -0.949985 16.000000 - 34 oh 1 C2029 OH4 34 -0.949985 16.000000 - 35 oh 1 C2029 OH2 35 -0.949985 16.000000 - 36 oh 1 C2029 OH1 36 -0.949985 16.000000 - 37 ao 1 C2029 AO4 37 1.575000 26.980000 - 38 ao 1 C2029 AO3 38 1.575000 26.980000 - 39 ao 1 C2029 AO1 39 1.575000 26.980000 - 40 ao 1 C2029 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2030.gro b/package/ClayCode/data/data/UCS/CD21/C2030.gro deleted file mode 100644 index 4b7bb64b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2030.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2030 - 40 - 1C2030 OB11 1 0.317 0.847 0.506 - 1C2030 OB44 2 -0.155 0.225 0.507 - 1C2030 OB77 3 -0.053 0.400 0.294 - 1C2030OBT88 4 -0.097 0.125 0.294 - 1C2030 OB55 5 0.202 0.848 0.294 - 1C2030 OB66 6 0.164 0.574 0.294 - 1C2030OBT33 7 0.062 0.399 0.506 - 1C2030 OB22 8 0.106 0.673 0.507 - 1C2030OBT34 9 -0.031 0.293 0.730 - 1C2030 OB14 10 0.316 0.988 0.729 - 1C2030OBT43 11 0.229 0.342 0.706 - 1C2030OBT85 12 -0.221 0.057 0.070 - 1C2030OBT78 13 -0.052 0.259 0.071 - 1C2030OBT58 14 0.035 0.008 0.095 - 1C2030 OB67 15 0.040 0.505 0.070 - 1C2030 OB56 16 0.209 0.707 0.071 - 1C2030 OB76 17 0.296 0.457 0.095 - 1C2030 OB12 18 0.229 0.742 0.730 - 1C2030OBT23 19 0.061 0.539 0.729 - 1C2030 OB21 20 0.490 0.790 0.706 - 1C2030 ST1 21 0.336 0.840 0.668 - 1C2030 ST4 22 -0.170 0.238 0.669 - 1C2030 ST7 23 -0.072 0.407 0.132 - 1C2030 FET8 24 -0.082 0.112 0.131 - 1C2030 ST5 25 0.183 0.856 0.132 - 1C2030 ST6 26 0.179 0.561 0.131 - 1C2030 AT3 27 0.081 0.391 0.668 - 1C2030 ST2 28 0.091 0.686 0.669 - 1C2030 HO3 29 0.084 0.120 0.595 - 1C2030 HO4 30 0.181 0.230 0.205 - 1C2030 HO2 31 0.441 0.679 0.205 - 1C2030 HO1 32 0.344 0.568 0.595 - 1C2030 OH3 33 0.101 0.122 0.499 - 1C2030 OH4 34 0.163 0.228 0.301 - 1C2030 OH2 35 0.424 0.677 0.301 - 1C2030 OH1 36 0.362 0.570 0.499 - 1C2030 AO4 37 0.260 0.101 0.400 - 1C2030 AO3 38 0.004 0.249 0.400 - 1C2030 AO1 39 0.265 0.698 0.400 - 1C2030 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2030.itp b/package/ClayCode/data/data/UCS/CD21/C2030.itp deleted file mode 100644 index fa8792d6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2030.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2030 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2030 OB11 1 -1.049983 16.000000 - 2 ob 1 C2030 OB44 2 -1.049983 16.000000 - 3 ob 1 C2030 OB77 3 -1.049983 16.000000 - 4 obts 1 C2030 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2030 OB55 5 -1.049983 16.000000 - 6 ob 1 C2030 OB66 6 -1.049983 16.000000 - 7 obts 1 C2030 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2030 OB22 8 -1.049983 16.000000 - 9 obts 1 C2030 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2030 OB14 10 -1.049983 16.000000 - 11 obts 1 C2030 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2030 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2030 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2030 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2030 OB67 15 -1.049983 16.000000 - 16 ob 1 C2030 OB56 16 -1.049983 16.000000 - 17 ob 1 C2030 OB76 17 -1.049983 16.000000 - 18 ob 1 C2030 OB12 18 -1.049983 16.000000 - 19 obts 1 C2030 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2030 OB21 20 -1.049983 16.000000 - 21 st 1 C2030 ST1 21 2.100000 28.090000 - 22 st 1 C2030 ST4 22 2.100000 28.090000 - 23 st 1 C2030 ST7 23 2.100000 28.090000 - 24 fet 1 C2030 FET8 24 1.575000 55.850000 - 25 st 1 C2030 ST5 25 2.100000 28.090000 - 26 st 1 C2030 ST6 26 2.100000 28.090000 - 27 at 1 C2030 AT3 27 1.575000 26.980000 - 28 st 1 C2030 ST2 28 2.100000 28.090000 - 29 ho 1 C2030 HO3 29 0.425000 1.008000 - 30 ho 1 C2030 HO4 30 0.425000 1.008000 - 31 ho 1 C2030 HO2 31 0.425000 1.008000 - 32 ho 1 C2030 HO1 32 0.425000 1.008000 - 33 oh 1 C2030 OH3 33 -0.949985 16.000000 - 34 oh 1 C2030 OH4 34 -0.949985 16.000000 - 35 oh 1 C2030 OH2 35 -0.949985 16.000000 - 36 oh 1 C2030 OH1 36 -0.949985 16.000000 - 37 ao 1 C2030 AO4 37 1.575000 26.980000 - 38 ao 1 C2030 AO3 38 1.575000 26.980000 - 39 ao 1 C2030 AO1 39 1.575000 26.980000 - 40 ao 1 C2030 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2031.gro b/package/ClayCode/data/data/UCS/CD21/C2031.gro deleted file mode 100644 index 8cf03615..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2031.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2031 - 40 - 1C2031 OB11 1 0.317 0.847 0.506 - 1C2031 OB44 2 -0.155 0.225 0.507 - 1C2031 OB77 3 -0.053 0.400 0.294 - 1C2031 OB88 4 -0.097 0.125 0.294 - 1C2031 OB55 5 0.202 0.848 0.294 - 1C2031OBT66 6 0.164 0.574 0.294 - 1C2031OBT33 7 0.062 0.399 0.506 - 1C2031 OB22 8 0.106 0.673 0.507 - 1C2031OBT34 9 -0.031 0.293 0.730 - 1C2031 OB14 10 0.316 0.988 0.729 - 1C2031OBT43 11 0.229 0.342 0.706 - 1C2031 OB85 12 -0.221 0.057 0.070 - 1C2031 OB78 13 -0.052 0.259 0.071 - 1C2031 OB58 14 0.035 0.008 0.095 - 1C2031OBT67 15 0.040 0.505 0.070 - 1C2031OBT56 16 0.209 0.707 0.071 - 1C2031OBT76 17 0.296 0.457 0.095 - 1C2031 OB12 18 0.229 0.742 0.730 - 1C2031OBT23 19 0.061 0.539 0.729 - 1C2031 OB21 20 0.490 0.790 0.706 - 1C2031 ST1 21 0.336 0.840 0.668 - 1C2031 ST4 22 -0.170 0.238 0.669 - 1C2031 ST7 23 -0.072 0.407 0.132 - 1C2031 ST8 24 -0.082 0.112 0.131 - 1C2031 ST5 25 0.183 0.856 0.132 - 1C2031 FET6 26 0.179 0.561 0.131 - 1C2031 AT3 27 0.081 0.391 0.668 - 1C2031 ST2 28 0.091 0.686 0.669 - 1C2031 HO3 29 0.084 0.120 0.595 - 1C2031 HO4 30 0.181 0.230 0.205 - 1C2031 HO2 31 0.441 0.679 0.205 - 1C2031 HO1 32 0.344 0.568 0.595 - 1C2031 OH3 33 0.101 0.122 0.499 - 1C2031 OH4 34 0.163 0.228 0.301 - 1C2031 OH2 35 0.424 0.677 0.301 - 1C2031 OH1 36 0.362 0.570 0.499 - 1C2031 AO4 37 0.260 0.101 0.400 - 1C2031 AO3 38 0.004 0.249 0.400 - 1C2031 AO1 39 0.265 0.698 0.400 - 1C2031 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2031.itp b/package/ClayCode/data/data/UCS/CD21/C2031.itp deleted file mode 100644 index 3f21eda3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2031.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2031 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2031 OB11 1 -1.049983 16.000000 - 2 ob 1 C2031 OB44 2 -1.049983 16.000000 - 3 ob 1 C2031 OB77 3 -1.049983 16.000000 - 4 ob 1 C2031 OB88 4 -1.049983 16.000000 - 5 ob 1 C2031 OB55 5 -1.049983 16.000000 - 6 obts 1 C2031 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2031 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2031 OB22 8 -1.049983 16.000000 - 9 obts 1 C2031 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2031 OB14 10 -1.049983 16.000000 - 11 obts 1 C2031 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2031 OB85 12 -1.049983 16.000000 - 13 ob 1 C2031 OB78 13 -1.049983 16.000000 - 14 ob 1 C2031 OB58 14 -1.049983 16.000000 - 15 obts 1 C2031 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2031 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2031 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2031 OB12 18 -1.049983 16.000000 - 19 obts 1 C2031 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2031 OB21 20 -1.049983 16.000000 - 21 st 1 C2031 ST1 21 2.100000 28.090000 - 22 st 1 C2031 ST4 22 2.100000 28.090000 - 23 st 1 C2031 ST7 23 2.100000 28.090000 - 24 st 1 C2031 ST8 24 2.100000 28.090000 - 25 st 1 C2031 ST5 25 2.100000 28.090000 - 26 fet 1 C2031 FET6 26 1.575000 55.850000 - 27 at 1 C2031 AT3 27 1.575000 26.980000 - 28 st 1 C2031 ST2 28 2.100000 28.090000 - 29 ho 1 C2031 HO3 29 0.425000 1.008000 - 30 ho 1 C2031 HO4 30 0.425000 1.008000 - 31 ho 1 C2031 HO2 31 0.425000 1.008000 - 32 ho 1 C2031 HO1 32 0.425000 1.008000 - 33 oh 1 C2031 OH3 33 -0.949985 16.000000 - 34 oh 1 C2031 OH4 34 -0.949985 16.000000 - 35 oh 1 C2031 OH2 35 -0.949985 16.000000 - 36 oh 1 C2031 OH1 36 -0.949985 16.000000 - 37 ao 1 C2031 AO4 37 1.575000 26.980000 - 38 ao 1 C2031 AO3 38 1.575000 26.980000 - 39 ao 1 C2031 AO1 39 1.575000 26.980000 - 40 ao 1 C2031 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2032.gro b/package/ClayCode/data/data/UCS/CD21/C2032.gro deleted file mode 100644 index f5532d94..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2032.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2032 - 40 - 1C2032 OB11 1 0.317 0.847 0.506 - 1C2032 OB44 2 -0.155 0.225 0.507 - 1C2032 OB77 3 -0.053 0.400 0.294 - 1C2032 OB88 4 -0.097 0.125 0.294 - 1C2032 OB55 5 0.202 0.848 0.294 - 1C2032 OB66 6 0.164 0.574 0.294 - 1C2032OBT33 7 0.062 0.399 0.506 - 1C2032 OB22 8 0.106 0.673 0.507 - 1C2032OBT34 9 -0.031 0.293 0.730 - 1C2032 OB14 10 0.316 0.988 0.729 - 1C2032OBT43 11 0.229 0.342 0.706 - 1C2032 OB85 12 -0.221 0.057 0.070 - 1C2032 OB78 13 -0.052 0.259 0.071 - 1C2032 OB58 14 0.035 0.008 0.095 - 1C2032 OB67 15 0.040 0.505 0.070 - 1C2032 OB56 16 0.209 0.707 0.071 - 1C2032 OB76 17 0.296 0.457 0.095 - 1C2032 OB12 18 0.229 0.742 0.730 - 1C2032OBT23 19 0.061 0.539 0.729 - 1C2032 OB21 20 0.490 0.790 0.706 - 1C2032 ST1 21 0.336 0.840 0.668 - 1C2032 ST4 22 -0.170 0.238 0.669 - 1C2032 ST7 23 -0.072 0.407 0.132 - 1C2032 ST8 24 -0.082 0.112 0.131 - 1C2032 ST5 25 0.183 0.856 0.132 - 1C2032 ST6 26 0.179 0.561 0.131 - 1C2032 AT3 27 0.081 0.391 0.668 - 1C2032 ST2 28 0.091 0.686 0.669 - 1C2032 HO3 29 0.084 0.120 0.595 - 1C2032 HO4 30 0.181 0.230 0.205 - 1C2032 HO2 31 0.441 0.679 0.205 - 1C2032 HO1 32 0.344 0.568 0.595 - 1C2032 OH3 33 0.101 0.122 0.499 - 1C2032 OH4 34 0.163 0.228 0.301 - 1C2032 OH2 35 0.424 0.677 0.301 - 1C2032 OH1 36 0.362 0.570 0.499 - 1C2032 AO4 37 0.260 0.101 0.400 - 1C2032 FEO3 38 0.004 0.249 0.400 - 1C2032 AO1 39 0.265 0.698 0.400 - 1C2032 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2032.itp b/package/ClayCode/data/data/UCS/CD21/C2032.itp deleted file mode 100644 index f55ad607..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2032.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2032 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2032 OB11 1 -1.049992 16.000000 - 2 ob 1 C2032 OB44 2 -1.049992 16.000000 - 3 ob 1 C2032 OB77 3 -1.049992 16.000000 - 4 ob 1 C2032 OB88 4 -1.049992 16.000000 - 5 ob 1 C2032 OB55 5 -1.049992 16.000000 - 6 ob 1 C2032 OB66 6 -1.049992 16.000000 - 7 obts 1 C2032 OBT33 7 -1.168792 16.000000 - 8 ob 1 C2032 OB22 8 -1.049992 16.000000 - 9 obts 1 C2032 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2032 OB14 10 -1.049992 16.000000 - 11 obts 1 C2032 OBT43 11 -1.168792 16.000000 - 12 ob 1 C2032 OB85 12 -1.049992 16.000000 - 13 ob 1 C2032 OB78 13 -1.049992 16.000000 - 14 ob 1 C2032 OB58 14 -1.049992 16.000000 - 15 ob 1 C2032 OB67 15 -1.049992 16.000000 - 16 ob 1 C2032 OB56 16 -1.049992 16.000000 - 17 ob 1 C2032 OB76 17 -1.049992 16.000000 - 18 ob 1 C2032 OB12 18 -1.049992 16.000000 - 19 obts 1 C2032 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2032 OB21 20 -1.049992 16.000000 - 21 st 1 C2032 ST1 21 2.100000 28.090000 - 22 st 1 C2032 ST4 22 2.100000 28.090000 - 23 st 1 C2032 ST7 23 2.100000 28.090000 - 24 st 1 C2032 ST8 24 2.100000 28.090000 - 25 st 1 C2032 ST5 25 2.100000 28.090000 - 26 st 1 C2032 ST6 26 2.100000 28.090000 - 27 at 1 C2032 AT3 27 1.575000 26.980000 - 28 st 1 C2032 ST2 28 2.100000 28.090000 - 29 ho 1 C2032 HO3 29 0.425000 1.008000 - 30 ho 1 C2032 HO4 30 0.425000 1.008000 - 31 ho 1 C2032 HO2 31 0.425000 1.008000 - 32 ho 1 C2032 HO1 32 0.425000 1.008000 - 33 oh 1 C2032 OH3 33 -0.949990 16.000000 - 34 oh 1 C2032 OH4 34 -0.949990 16.000000 - 35 oh 1 C2032 OH2 35 -0.949990 16.000000 - 36 oh 1 C2032 OH1 36 -0.949990 16.000000 - 37 ao 1 C2032 AO4 37 1.575000 26.980000 - 38 feo 1 C2032 FEO3 38 1.575000 55.850000 - 39 ao 1 C2032 AO1 39 1.575000 26.980000 - 40 ao 1 C2032 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2033.gro b/package/ClayCode/data/data/UCS/CD21/C2033.gro deleted file mode 100644 index c26a0620..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2033.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2033 - 40 - 1C2033 OB11 1 0.317 0.847 0.506 - 1C2033 OB44 2 -0.155 0.225 0.507 - 1C2033 OB77 3 -0.053 0.400 0.294 - 1C2033 OB88 4 -0.097 0.125 0.294 - 1C2033 OB55 5 0.202 0.848 0.294 - 1C2033 OB66 6 0.164 0.574 0.294 - 1C2033OBT33 7 0.062 0.399 0.506 - 1C2033 OB22 8 0.106 0.673 0.507 - 1C2033OBT34 9 -0.031 0.293 0.730 - 1C2033 OB14 10 0.316 0.988 0.729 - 1C2033OBT43 11 0.229 0.342 0.706 - 1C2033 OB85 12 -0.221 0.057 0.070 - 1C2033 OB78 13 -0.052 0.259 0.071 - 1C2033 OB58 14 0.035 0.008 0.095 - 1C2033 OB67 15 0.040 0.505 0.070 - 1C2033 OB56 16 0.209 0.707 0.071 - 1C2033 OB76 17 0.296 0.457 0.095 - 1C2033 OB12 18 0.229 0.742 0.730 - 1C2033OBT23 19 0.061 0.539 0.729 - 1C2033 OB21 20 0.490 0.790 0.706 - 1C2033 ST1 21 0.336 0.840 0.668 - 1C2033 ST4 22 -0.170 0.238 0.669 - 1C2033 ST7 23 -0.072 0.407 0.132 - 1C2033 ST8 24 -0.082 0.112 0.131 - 1C2033 ST5 25 0.183 0.856 0.132 - 1C2033 ST6 26 0.179 0.561 0.131 - 1C2033 AT3 27 0.081 0.391 0.668 - 1C2033 ST2 28 0.091 0.686 0.669 - 1C2033 HO3 29 0.084 0.120 0.595 - 1C2033 HO4 30 0.181 0.230 0.205 - 1C2033 HO2 31 0.441 0.679 0.205 - 1C2033 HO1 32 0.344 0.568 0.595 - 1C2033 OH3 33 0.101 0.122 0.499 - 1C2033 OH4 34 0.163 0.228 0.301 - 1C2033 OH2 35 0.424 0.677 0.301 - 1C2033 OH1 36 0.362 0.570 0.499 - 1C2033 AO4 37 0.260 0.101 0.400 - 1C2033 AO3 38 0.004 0.249 0.400 - 1C2033 FEO1 39 0.265 0.698 0.400 - 1C2033 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2033.itp b/package/ClayCode/data/data/UCS/CD21/C2033.itp deleted file mode 100644 index 0a5156ff..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2033.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2033 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2033 OB11 1 -1.049992 16.000000 - 2 ob 1 C2033 OB44 2 -1.049992 16.000000 - 3 ob 1 C2033 OB77 3 -1.049992 16.000000 - 4 ob 1 C2033 OB88 4 -1.049992 16.000000 - 5 ob 1 C2033 OB55 5 -1.049992 16.000000 - 6 ob 1 C2033 OB66 6 -1.049992 16.000000 - 7 obts 1 C2033 OBT33 7 -1.168792 16.000000 - 8 ob 1 C2033 OB22 8 -1.049992 16.000000 - 9 obts 1 C2033 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2033 OB14 10 -1.049992 16.000000 - 11 obts 1 C2033 OBT43 11 -1.168792 16.000000 - 12 ob 1 C2033 OB85 12 -1.049992 16.000000 - 13 ob 1 C2033 OB78 13 -1.049992 16.000000 - 14 ob 1 C2033 OB58 14 -1.049992 16.000000 - 15 ob 1 C2033 OB67 15 -1.049992 16.000000 - 16 ob 1 C2033 OB56 16 -1.049992 16.000000 - 17 ob 1 C2033 OB76 17 -1.049992 16.000000 - 18 ob 1 C2033 OB12 18 -1.049992 16.000000 - 19 obts 1 C2033 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2033 OB21 20 -1.049992 16.000000 - 21 st 1 C2033 ST1 21 2.100000 28.090000 - 22 st 1 C2033 ST4 22 2.100000 28.090000 - 23 st 1 C2033 ST7 23 2.100000 28.090000 - 24 st 1 C2033 ST8 24 2.100000 28.090000 - 25 st 1 C2033 ST5 25 2.100000 28.090000 - 26 st 1 C2033 ST6 26 2.100000 28.090000 - 27 at 1 C2033 AT3 27 1.575000 26.980000 - 28 st 1 C2033 ST2 28 2.100000 28.090000 - 29 ho 1 C2033 HO3 29 0.425000 1.008000 - 30 ho 1 C2033 HO4 30 0.425000 1.008000 - 31 ho 1 C2033 HO2 31 0.425000 1.008000 - 32 ho 1 C2033 HO1 32 0.425000 1.008000 - 33 oh 1 C2033 OH3 33 -0.949990 16.000000 - 34 oh 1 C2033 OH4 34 -0.949990 16.000000 - 35 oh 1 C2033 OH2 35 -0.949990 16.000000 - 36 oh 1 C2033 OH1 36 -0.949990 16.000000 - 37 ao 1 C2033 AO4 37 1.575000 26.980000 - 38 ao 1 C2033 AO3 38 1.575000 26.980000 - 39 feo 1 C2033 FEO1 39 1.575000 55.850000 - 40 ao 1 C2033 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2034.gro b/package/ClayCode/data/data/UCS/CD21/C2034.gro deleted file mode 100644 index 41b5c211..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2034.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2034 - 40 - 1C2034 OB11 1 0.317 0.847 0.506 - 1C2034OBO44 2 -0.155 0.225 0.507 - 1C2034OBO77 3 -0.053 0.400 0.294 - 1C2034OBO88 4 -0.097 0.125 0.294 - 1C2034 OB55 5 0.202 0.848 0.294 - 1C2034 OB66 6 0.164 0.574 0.294 - 1C2034OBT33 7 0.062 0.399 0.506 - 1C2034 OB22 8 0.106 0.673 0.507 - 1C2034OBT34 9 -0.031 0.293 0.730 - 1C2034 OB14 10 0.316 0.988 0.729 - 1C2034OBT43 11 0.229 0.342 0.706 - 1C2034 OB85 12 -0.221 0.057 0.070 - 1C2034 OB78 13 -0.052 0.259 0.071 - 1C2034 OB58 14 0.035 0.008 0.095 - 1C2034 OB67 15 0.040 0.505 0.070 - 1C2034 OB56 16 0.209 0.707 0.071 - 1C2034 OB76 17 0.296 0.457 0.095 - 1C2034 OB12 18 0.229 0.742 0.730 - 1C2034OBT23 19 0.061 0.539 0.729 - 1C2034 OB21 20 0.490 0.790 0.706 - 1C2034 ST1 21 0.336 0.840 0.668 - 1C2034 ST4 22 -0.170 0.238 0.669 - 1C2034 ST7 23 -0.072 0.407 0.132 - 1C2034 ST8 24 -0.082 0.112 0.131 - 1C2034 ST5 25 0.183 0.856 0.132 - 1C2034 ST6 26 0.179 0.561 0.131 - 1C2034 AT3 27 0.081 0.391 0.668 - 1C2034 ST2 28 0.091 0.686 0.669 - 1C2034 HO3 29 0.084 0.120 0.595 - 1C2034 HO4 30 0.181 0.230 0.205 - 1C2034 HO2 31 0.441 0.679 0.205 - 1C2034 HO1 32 0.344 0.568 0.595 - 1C2034 OHS3 33 0.101 0.122 0.499 - 1C2034 OHS4 34 0.163 0.228 0.301 - 1C2034 OH2 35 0.424 0.677 0.301 - 1C2034 OH1 36 0.362 0.570 0.499 - 1C2034 AO4 37 0.260 0.101 0.400 - 1C2034 FE23 38 0.004 0.249 0.400 - 1C2034 AO1 39 0.265 0.698 0.400 - 1C2034 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2034.itp b/package/ClayCode/data/data/UCS/CD21/C2034.itp deleted file mode 100644 index fbd66080..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2034.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2034 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2034 OB11 1 -1.055450 16.000000 - 2 obos 1 C2034 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2034 OBO77 3 -1.186250 16.000000 - 4 obos 1 C2034 OBO88 4 -1.186250 16.000000 - 5 ob 1 C2034 OB55 5 -1.055450 16.000000 - 6 ob 1 C2034 OB66 6 -1.055450 16.000000 - 7 obts 1 C2034 OBT33 7 -1.174250 16.000000 - 8 ob 1 C2034 OB22 8 -1.055450 16.000000 - 9 obts 1 C2034 OBT34 9 -1.174250 16.000000 - 10 ob 1 C2034 OB14 10 -1.055450 16.000000 - 11 obts 1 C2034 OBT43 11 -1.174250 16.000000 - 12 ob 1 C2034 OB85 12 -1.055450 16.000000 - 13 ob 1 C2034 OB78 13 -1.055450 16.000000 - 14 ob 1 C2034 OB58 14 -1.055450 16.000000 - 15 ob 1 C2034 OB67 15 -1.055450 16.000000 - 16 ob 1 C2034 OB56 16 -1.055450 16.000000 - 17 ob 1 C2034 OB76 17 -1.055450 16.000000 - 18 ob 1 C2034 OB12 18 -1.055450 16.000000 - 19 obts 1 C2034 OBT23 19 -1.174250 16.000000 - 20 ob 1 C2034 OB21 20 -1.055450 16.000000 - 21 st 1 C2034 ST1 21 2.100000 28.090000 - 22 st 1 C2034 ST4 22 2.100000 28.090000 - 23 st 1 C2034 ST7 23 2.100000 28.090000 - 24 st 1 C2034 ST8 24 2.100000 28.090000 - 25 st 1 C2034 ST5 25 2.100000 28.090000 - 26 st 1 C2034 ST6 26 2.100000 28.090000 - 27 at 1 C2034 AT3 27 1.575000 26.980000 - 28 st 1 C2034 ST2 28 2.100000 28.090000 - 29 ho 1 C2034 HO3 29 0.425000 1.008000 - 30 ho 1 C2034 HO4 30 0.425000 1.008000 - 31 ho 1 C2034 HO2 31 0.425000 1.008000 - 32 ho 1 C2034 HO1 32 0.425000 1.008000 - 33 ohs 1 C2034 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2034 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2034 OH2 35 -0.955450 16.000000 - 36 oh 1 C2034 OH1 36 -0.955450 16.000000 - 37 ao 1 C2034 AO4 37 1.575000 26.980000 - 38 fe2 1 C2034 FE23 38 1.360000 55.850000 - 39 ao 1 C2034 AO1 39 1.575000 26.980000 - 40 ao 1 C2034 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2035.gro b/package/ClayCode/data/data/UCS/CD21/C2035.gro deleted file mode 100644 index 2611ee77..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2035.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2035 - 40 - 1C2035OBO11 1 0.317 0.847 0.506 - 1C2035 OB44 2 -0.155 0.225 0.507 - 1C2035 OB77 3 -0.053 0.400 0.294 - 1C2035 OB88 4 -0.097 0.125 0.294 - 1C2035OBO55 5 0.202 0.848 0.294 - 1C2035OBO66 6 0.164 0.574 0.294 - 1C2035OBT33 7 0.062 0.399 0.506 - 1C2035OBO22 8 0.106 0.673 0.507 - 1C2035OBT34 9 -0.031 0.293 0.730 - 1C2035 OB14 10 0.316 0.988 0.729 - 1C2035OBT43 11 0.229 0.342 0.706 - 1C2035 OB85 12 -0.221 0.057 0.070 - 1C2035 OB78 13 -0.052 0.259 0.071 - 1C2035 OB58 14 0.035 0.008 0.095 - 1C2035 OB67 15 0.040 0.505 0.070 - 1C2035 OB56 16 0.209 0.707 0.071 - 1C2035 OB76 17 0.296 0.457 0.095 - 1C2035 OB12 18 0.229 0.742 0.730 - 1C2035OBT23 19 0.061 0.539 0.729 - 1C2035 OB21 20 0.490 0.790 0.706 - 1C2035 ST1 21 0.336 0.840 0.668 - 1C2035 ST4 22 -0.170 0.238 0.669 - 1C2035 ST7 23 -0.072 0.407 0.132 - 1C2035 ST8 24 -0.082 0.112 0.131 - 1C2035 ST5 25 0.183 0.856 0.132 - 1C2035 ST6 26 0.179 0.561 0.131 - 1C2035 AT3 27 0.081 0.391 0.668 - 1C2035 ST2 28 0.091 0.686 0.669 - 1C2035 HO3 29 0.084 0.120 0.595 - 1C2035 HO4 30 0.181 0.230 0.205 - 1C2035 HO2 31 0.441 0.679 0.205 - 1C2035 HO1 32 0.344 0.568 0.595 - 1C2035 OH3 33 0.101 0.122 0.499 - 1C2035 OH4 34 0.163 0.228 0.301 - 1C2035 OHS2 35 0.424 0.677 0.301 - 1C2035 OHS1 36 0.362 0.570 0.499 - 1C2035 AO4 37 0.260 0.101 0.400 - 1C2035 AO3 38 0.004 0.249 0.400 - 1C2035 FE21 39 0.265 0.698 0.400 - 1C2035 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2035.itp b/package/ClayCode/data/data/UCS/CD21/C2035.itp deleted file mode 100644 index 58461806..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2035.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2035 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2035 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2035 OB44 2 -1.050000 16.000000 - 3 ob 1 C2035 OB77 3 -1.050000 16.000000 - 4 ob 1 C2035 OB88 4 -1.050000 16.000000 - 5 obos 1 C2035 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2035 OBO66 6 -1.180800 16.000000 - 7 obts 1 C2035 OBT33 7 -1.168800 16.000000 - 8 obos 1 C2035 OBO22 8 -1.180800 16.000000 - 9 obts 1 C2035 OBT34 9 -1.168800 16.000000 - 10 ob 1 C2035 OB14 10 -1.050000 16.000000 - 11 obts 1 C2035 OBT43 11 -1.168800 16.000000 - 12 ob 1 C2035 OB85 12 -1.050000 16.000000 - 13 ob 1 C2035 OB78 13 -1.050000 16.000000 - 14 ob 1 C2035 OB58 14 -1.050000 16.000000 - 15 ob 1 C2035 OB67 15 -1.050000 16.000000 - 16 ob 1 C2035 OB56 16 -1.050000 16.000000 - 17 ob 1 C2035 OB76 17 -1.050000 16.000000 - 18 ob 1 C2035 OB12 18 -1.050000 16.000000 - 19 obts 1 C2035 OBT23 19 -1.168800 16.000000 - 20 ob 1 C2035 OB21 20 -1.050000 16.000000 - 21 st 1 C2035 ST1 21 2.100000 28.090000 - 22 st 1 C2035 ST4 22 2.100000 28.090000 - 23 st 1 C2035 ST7 23 2.100000 28.090000 - 24 st 1 C2035 ST8 24 2.100000 28.090000 - 25 st 1 C2035 ST5 25 2.100000 28.090000 - 26 st 1 C2035 ST6 26 2.100000 28.090000 - 27 at 1 C2035 AT3 27 1.575000 26.980000 - 28 st 1 C2035 ST2 28 2.100000 28.090000 - 29 ho 1 C2035 HO3 29 0.425000 1.008000 - 30 ho 1 C2035 HO4 30 0.425000 1.008000 - 31 ho 1 C2035 HO2 31 0.425000 1.008000 - 32 ho 1 C2035 HO1 32 0.425000 1.008000 - 33 oh 1 C2035 OH3 33 -0.950000 16.000000 - 34 oh 1 C2035 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2035 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2035 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2035 AO4 37 1.575000 26.980000 - 38 ao 1 C2035 AO3 38 1.575000 26.980000 - 39 fe2 1 C2035 FE21 39 1.360000 55.850000 - 40 ao 1 C2035 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2036.gro b/package/ClayCode/data/data/UCS/CD21/C2036.gro deleted file mode 100644 index 524b9e3a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2036.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2036 - 40 - 1C2036 OB11 1 0.317 0.847 0.506 - 1C2036OBO44 2 -0.155 0.225 0.507 - 1C2036OBO77 3 -0.053 0.400 0.294 - 1C2036OBO88 4 -0.097 0.125 0.294 - 1C2036 OB55 5 0.202 0.848 0.294 - 1C2036 OB66 6 0.164 0.574 0.294 - 1C2036OBT33 7 0.062 0.399 0.506 - 1C2036 OB22 8 0.106 0.673 0.507 - 1C2036OBT34 9 -0.031 0.293 0.730 - 1C2036 OB14 10 0.316 0.988 0.729 - 1C2036OBT43 11 0.229 0.342 0.706 - 1C2036 OB85 12 -0.221 0.057 0.070 - 1C2036 OB78 13 -0.052 0.259 0.071 - 1C2036 OB58 14 0.035 0.008 0.095 - 1C2036 OB67 15 0.040 0.505 0.070 - 1C2036 OB56 16 0.209 0.707 0.071 - 1C2036 OB76 17 0.296 0.457 0.095 - 1C2036 OB12 18 0.229 0.742 0.730 - 1C2036OBT23 19 0.061 0.539 0.729 - 1C2036 OB21 20 0.490 0.790 0.706 - 1C2036 ST1 21 0.336 0.840 0.668 - 1C2036 ST4 22 -0.170 0.238 0.669 - 1C2036 ST7 23 -0.072 0.407 0.132 - 1C2036 ST8 24 -0.082 0.112 0.131 - 1C2036 ST5 25 0.183 0.856 0.132 - 1C2036 ST6 26 0.179 0.561 0.131 - 1C2036 AT3 27 0.081 0.391 0.668 - 1C2036 ST2 28 0.091 0.686 0.669 - 1C2036 HO3 29 0.084 0.120 0.595 - 1C2036 HO4 30 0.181 0.230 0.205 - 1C2036 HO2 31 0.441 0.679 0.205 - 1C2036 HO1 32 0.344 0.568 0.595 - 1C2036 OHS3 33 0.101 0.122 0.499 - 1C2036 OHS4 34 0.163 0.228 0.301 - 1C2036 OH2 35 0.424 0.677 0.301 - 1C2036 OH1 36 0.362 0.570 0.499 - 1C2036 AO4 37 0.260 0.101 0.400 - 1C2036 MGO3 38 0.004 0.249 0.400 - 1C2036 AO1 39 0.265 0.698 0.400 - 1C2036 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2036.itp b/package/ClayCode/data/data/UCS/CD21/C2036.itp deleted file mode 100644 index 439bb57f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2036.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2036 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2036 OB11 1 -1.055450 16.000000 - 2 obos 1 C2036 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2036 OBO77 3 -1.186250 16.000000 - 4 obos 1 C2036 OBO88 4 -1.186250 16.000000 - 5 ob 1 C2036 OB55 5 -1.055450 16.000000 - 6 ob 1 C2036 OB66 6 -1.055450 16.000000 - 7 obts 1 C2036 OBT33 7 -1.174250 16.000000 - 8 ob 1 C2036 OB22 8 -1.055450 16.000000 - 9 obts 1 C2036 OBT34 9 -1.174250 16.000000 - 10 ob 1 C2036 OB14 10 -1.055450 16.000000 - 11 obts 1 C2036 OBT43 11 -1.174250 16.000000 - 12 ob 1 C2036 OB85 12 -1.055450 16.000000 - 13 ob 1 C2036 OB78 13 -1.055450 16.000000 - 14 ob 1 C2036 OB58 14 -1.055450 16.000000 - 15 ob 1 C2036 OB67 15 -1.055450 16.000000 - 16 ob 1 C2036 OB56 16 -1.055450 16.000000 - 17 ob 1 C2036 OB76 17 -1.055450 16.000000 - 18 ob 1 C2036 OB12 18 -1.055450 16.000000 - 19 obts 1 C2036 OBT23 19 -1.174250 16.000000 - 20 ob 1 C2036 OB21 20 -1.055450 16.000000 - 21 st 1 C2036 ST1 21 2.100000 28.090000 - 22 st 1 C2036 ST4 22 2.100000 28.090000 - 23 st 1 C2036 ST7 23 2.100000 28.090000 - 24 st 1 C2036 ST8 24 2.100000 28.090000 - 25 st 1 C2036 ST5 25 2.100000 28.090000 - 26 st 1 C2036 ST6 26 2.100000 28.090000 - 27 at 1 C2036 AT3 27 1.575000 26.980000 - 28 st 1 C2036 ST2 28 2.100000 28.090000 - 29 ho 1 C2036 HO3 29 0.425000 1.008000 - 30 ho 1 C2036 HO4 30 0.425000 1.008000 - 31 ho 1 C2036 HO2 31 0.425000 1.008000 - 32 ho 1 C2036 HO1 32 0.425000 1.008000 - 33 ohs 1 C2036 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2036 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2036 OH2 35 -0.955450 16.000000 - 36 oh 1 C2036 OH1 36 -0.955450 16.000000 - 37 ao 1 C2036 AO4 37 1.575000 26.980000 - 38 mgo 1 C2036 MGO3 38 1.360000 24.310000 - 39 ao 1 C2036 AO1 39 1.575000 26.980000 - 40 ao 1 C2036 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2037.gro b/package/ClayCode/data/data/UCS/CD21/C2037.gro deleted file mode 100644 index c74fa54d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2037.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2037 - 40 - 1C2037OBO11 1 0.317 0.847 0.506 - 1C2037 OB44 2 -0.155 0.225 0.507 - 1C2037 OB77 3 -0.053 0.400 0.294 - 1C2037 OB88 4 -0.097 0.125 0.294 - 1C2037OBO55 5 0.202 0.848 0.294 - 1C2037OBO66 6 0.164 0.574 0.294 - 1C2037OBT33 7 0.062 0.399 0.506 - 1C2037OBO22 8 0.106 0.673 0.507 - 1C2037OBT34 9 -0.031 0.293 0.730 - 1C2037 OB14 10 0.316 0.988 0.729 - 1C2037OBT43 11 0.229 0.342 0.706 - 1C2037 OB85 12 -0.221 0.057 0.070 - 1C2037 OB78 13 -0.052 0.259 0.071 - 1C2037 OB58 14 0.035 0.008 0.095 - 1C2037 OB67 15 0.040 0.505 0.070 - 1C2037 OB56 16 0.209 0.707 0.071 - 1C2037 OB76 17 0.296 0.457 0.095 - 1C2037 OB12 18 0.229 0.742 0.730 - 1C2037OBT23 19 0.061 0.539 0.729 - 1C2037 OB21 20 0.490 0.790 0.706 - 1C2037 ST1 21 0.336 0.840 0.668 - 1C2037 ST4 22 -0.170 0.238 0.669 - 1C2037 ST7 23 -0.072 0.407 0.132 - 1C2037 ST8 24 -0.082 0.112 0.131 - 1C2037 ST5 25 0.183 0.856 0.132 - 1C2037 ST6 26 0.179 0.561 0.131 - 1C2037 AT3 27 0.081 0.391 0.668 - 1C2037 ST2 28 0.091 0.686 0.669 - 1C2037 HO3 29 0.084 0.120 0.595 - 1C2037 HO4 30 0.181 0.230 0.205 - 1C2037 HO2 31 0.441 0.679 0.205 - 1C2037 HO1 32 0.344 0.568 0.595 - 1C2037 OH3 33 0.101 0.122 0.499 - 1C2037 OH4 34 0.163 0.228 0.301 - 1C2037 OHS2 35 0.424 0.677 0.301 - 1C2037 OHS1 36 0.362 0.570 0.499 - 1C2037 AO4 37 0.260 0.101 0.400 - 1C2037 AO3 38 0.004 0.249 0.400 - 1C2037 MGO1 39 0.265 0.698 0.400 - 1C2037 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2037.itp b/package/ClayCode/data/data/UCS/CD21/C2037.itp deleted file mode 100644 index 06f4567d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2037.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2037 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2037 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2037 OB44 2 -1.050000 16.000000 - 3 ob 1 C2037 OB77 3 -1.050000 16.000000 - 4 ob 1 C2037 OB88 4 -1.050000 16.000000 - 5 obos 1 C2037 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2037 OBO66 6 -1.180800 16.000000 - 7 obts 1 C2037 OBT33 7 -1.168800 16.000000 - 8 obos 1 C2037 OBO22 8 -1.180800 16.000000 - 9 obts 1 C2037 OBT34 9 -1.168800 16.000000 - 10 ob 1 C2037 OB14 10 -1.050000 16.000000 - 11 obts 1 C2037 OBT43 11 -1.168800 16.000000 - 12 ob 1 C2037 OB85 12 -1.050000 16.000000 - 13 ob 1 C2037 OB78 13 -1.050000 16.000000 - 14 ob 1 C2037 OB58 14 -1.050000 16.000000 - 15 ob 1 C2037 OB67 15 -1.050000 16.000000 - 16 ob 1 C2037 OB56 16 -1.050000 16.000000 - 17 ob 1 C2037 OB76 17 -1.050000 16.000000 - 18 ob 1 C2037 OB12 18 -1.050000 16.000000 - 19 obts 1 C2037 OBT23 19 -1.168800 16.000000 - 20 ob 1 C2037 OB21 20 -1.050000 16.000000 - 21 st 1 C2037 ST1 21 2.100000 28.090000 - 22 st 1 C2037 ST4 22 2.100000 28.090000 - 23 st 1 C2037 ST7 23 2.100000 28.090000 - 24 st 1 C2037 ST8 24 2.100000 28.090000 - 25 st 1 C2037 ST5 25 2.100000 28.090000 - 26 st 1 C2037 ST6 26 2.100000 28.090000 - 27 at 1 C2037 AT3 27 1.575000 26.980000 - 28 st 1 C2037 ST2 28 2.100000 28.090000 - 29 ho 1 C2037 HO3 29 0.425000 1.008000 - 30 ho 1 C2037 HO4 30 0.425000 1.008000 - 31 ho 1 C2037 HO2 31 0.425000 1.008000 - 32 ho 1 C2037 HO1 32 0.425000 1.008000 - 33 oh 1 C2037 OH3 33 -0.950000 16.000000 - 34 oh 1 C2037 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2037 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2037 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2037 AO4 37 1.575000 26.980000 - 38 ao 1 C2037 AO3 38 1.575000 26.980000 - 39 mgo 1 C2037 MGO1 39 1.360000 24.310000 - 40 ao 1 C2037 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2038.gro b/package/ClayCode/data/data/UCS/CD21/C2038.gro deleted file mode 100644 index 99aef67f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2038.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2038 - 40 - 1C2038 OB11 1 0.317 0.847 0.506 - 1C2038 OB44 2 -0.155 0.225 0.507 - 1C2038 OB77 3 -0.053 0.400 0.294 - 1C2038OBT88 4 -0.097 0.125 0.294 - 1C2038 OB55 5 0.202 0.848 0.294 - 1C2038OBT66 6 0.164 0.574 0.294 - 1C2038 OB33 7 0.062 0.399 0.506 - 1C2038 OB22 8 0.106 0.673 0.507 - 1C2038 OB34 9 -0.031 0.293 0.730 - 1C2038 OB14 10 0.316 0.988 0.729 - 1C2038 OB43 11 0.229 0.342 0.706 - 1C2038OBT85 12 -0.221 0.057 0.070 - 1C2038OBT78 13 -0.052 0.259 0.071 - 1C2038OBT58 14 0.035 0.008 0.095 - 1C2038OBT67 15 0.040 0.505 0.070 - 1C2038OBT56 16 0.209 0.707 0.071 - 1C2038OBT76 17 0.296 0.457 0.095 - 1C2038 OB12 18 0.229 0.742 0.730 - 1C2038 OB23 19 0.061 0.539 0.729 - 1C2038 OB21 20 0.490 0.790 0.706 - 1C2038 ST1 21 0.336 0.840 0.668 - 1C2038 ST4 22 -0.170 0.238 0.669 - 1C2038 ST7 23 -0.072 0.407 0.132 - 1C2038 AT8 24 -0.082 0.112 0.131 - 1C2038 ST5 25 0.183 0.856 0.132 - 1C2038 AT6 26 0.179 0.561 0.131 - 1C2038 ST3 27 0.081 0.391 0.668 - 1C2038 ST2 28 0.091 0.686 0.669 - 1C2038 HO3 29 0.084 0.120 0.595 - 1C2038 HO4 30 0.181 0.230 0.205 - 1C2038 HO2 31 0.441 0.679 0.205 - 1C2038 HO1 32 0.344 0.568 0.595 - 1C2038 OH3 33 0.101 0.122 0.499 - 1C2038 OH4 34 0.163 0.228 0.301 - 1C2038 OH2 35 0.424 0.677 0.301 - 1C2038 OH1 36 0.362 0.570 0.499 - 1C2038 AO4 37 0.260 0.101 0.400 - 1C2038 AO3 38 0.004 0.249 0.400 - 1C2038 AO1 39 0.265 0.698 0.400 - 1C2038 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2038.itp b/package/ClayCode/data/data/UCS/CD21/C2038.itp deleted file mode 100644 index 4ce34b38..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2038.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2038 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2038 OB11 1 -1.049983 16.000000 - 2 ob 1 C2038 OB44 2 -1.049983 16.000000 - 3 ob 1 C2038 OB77 3 -1.049983 16.000000 - 4 obts 1 C2038 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2038 OB55 5 -1.049983 16.000000 - 6 obts 1 C2038 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2038 OB33 7 -1.049983 16.000000 - 8 ob 1 C2038 OB22 8 -1.049983 16.000000 - 9 ob 1 C2038 OB34 9 -1.049983 16.000000 - 10 ob 1 C2038 OB14 10 -1.049983 16.000000 - 11 ob 1 C2038 OB43 11 -1.049983 16.000000 - 12 obts 1 C2038 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2038 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2038 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2038 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2038 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2038 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2038 OB12 18 -1.049983 16.000000 - 19 ob 1 C2038 OB23 19 -1.049983 16.000000 - 20 ob 1 C2038 OB21 20 -1.049983 16.000000 - 21 st 1 C2038 ST1 21 2.100000 28.090000 - 22 st 1 C2038 ST4 22 2.100000 28.090000 - 23 st 1 C2038 ST7 23 2.100000 28.090000 - 24 at 1 C2038 AT8 24 1.575000 26.980000 - 25 st 1 C2038 ST5 25 2.100000 28.090000 - 26 at 1 C2038 AT6 26 1.575000 26.980000 - 27 st 1 C2038 ST3 27 2.100000 28.090000 - 28 st 1 C2038 ST2 28 2.100000 28.090000 - 29 ho 1 C2038 HO3 29 0.425000 1.008000 - 30 ho 1 C2038 HO4 30 0.425000 1.008000 - 31 ho 1 C2038 HO2 31 0.425000 1.008000 - 32 ho 1 C2038 HO1 32 0.425000 1.008000 - 33 oh 1 C2038 OH3 33 -0.949985 16.000000 - 34 oh 1 C2038 OH4 34 -0.949985 16.000000 - 35 oh 1 C2038 OH2 35 -0.949985 16.000000 - 36 oh 1 C2038 OH1 36 -0.949985 16.000000 - 37 ao 1 C2038 AO4 37 1.575000 26.980000 - 38 ao 1 C2038 AO3 38 1.575000 26.980000 - 39 ao 1 C2038 AO1 39 1.575000 26.980000 - 40 ao 1 C2038 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2039.gro b/package/ClayCode/data/data/UCS/CD21/C2039.gro deleted file mode 100644 index 7cfc1482..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2039.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2039 - 40 - 1C2039OBT11 1 0.317 0.847 0.506 - 1C2039 OB44 2 -0.155 0.225 0.507 - 1C2039 OB77 3 -0.053 0.400 0.294 - 1C2039OBT88 4 -0.097 0.125 0.294 - 1C2039 OB55 5 0.202 0.848 0.294 - 1C2039 OB66 6 0.164 0.574 0.294 - 1C2039 OB33 7 0.062 0.399 0.506 - 1C2039 OB22 8 0.106 0.673 0.507 - 1C2039 OB34 9 -0.031 0.293 0.730 - 1C2039OBT14 10 0.316 0.988 0.729 - 1C2039 OB43 11 0.229 0.342 0.706 - 1C2039OBT85 12 -0.221 0.057 0.070 - 1C2039OBT78 13 -0.052 0.259 0.071 - 1C2039OBT58 14 0.035 0.008 0.095 - 1C2039 OB67 15 0.040 0.505 0.070 - 1C2039 OB56 16 0.209 0.707 0.071 - 1C2039 OB76 17 0.296 0.457 0.095 - 1C2039OBT12 18 0.229 0.742 0.730 - 1C2039 OB23 19 0.061 0.539 0.729 - 1C2039OBT21 20 0.490 0.790 0.706 - 1C2039 FET1 21 0.336 0.840 0.668 - 1C2039 ST4 22 -0.170 0.238 0.669 - 1C2039 ST7 23 -0.072 0.407 0.132 - 1C2039 AT8 24 -0.082 0.112 0.131 - 1C2039 ST5 25 0.183 0.856 0.132 - 1C2039 ST6 26 0.179 0.561 0.131 - 1C2039 ST3 27 0.081 0.391 0.668 - 1C2039 ST2 28 0.091 0.686 0.669 - 1C2039 HO3 29 0.084 0.120 0.595 - 1C2039 HO4 30 0.181 0.230 0.205 - 1C2039 HO2 31 0.441 0.679 0.205 - 1C2039 HO1 32 0.344 0.568 0.595 - 1C2039 OH3 33 0.101 0.122 0.499 - 1C2039 OH4 34 0.163 0.228 0.301 - 1C2039 OH2 35 0.424 0.677 0.301 - 1C2039 OH1 36 0.362 0.570 0.499 - 1C2039 AO4 37 0.260 0.101 0.400 - 1C2039 AO3 38 0.004 0.249 0.400 - 1C2039 AO1 39 0.265 0.698 0.400 - 1C2039 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2039.itp b/package/ClayCode/data/data/UCS/CD21/C2039.itp deleted file mode 100644 index d73c1fc0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2039.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2039 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2039 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2039 OB44 2 -1.049983 16.000000 - 3 ob 1 C2039 OB77 3 -1.049983 16.000000 - 4 obts 1 C2039 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2039 OB55 5 -1.049983 16.000000 - 6 ob 1 C2039 OB66 6 -1.049983 16.000000 - 7 ob 1 C2039 OB33 7 -1.049983 16.000000 - 8 ob 1 C2039 OB22 8 -1.049983 16.000000 - 9 ob 1 C2039 OB34 9 -1.049983 16.000000 - 10 obts 1 C2039 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2039 OB43 11 -1.049983 16.000000 - 12 obts 1 C2039 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2039 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2039 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2039 OB67 15 -1.049983 16.000000 - 16 ob 1 C2039 OB56 16 -1.049983 16.000000 - 17 ob 1 C2039 OB76 17 -1.049983 16.000000 - 18 obts 1 C2039 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2039 OB23 19 -1.049983 16.000000 - 20 obts 1 C2039 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2039 FET1 21 1.575000 55.850000 - 22 st 1 C2039 ST4 22 2.100000 28.090000 - 23 st 1 C2039 ST7 23 2.100000 28.090000 - 24 at 1 C2039 AT8 24 1.575000 26.980000 - 25 st 1 C2039 ST5 25 2.100000 28.090000 - 26 st 1 C2039 ST6 26 2.100000 28.090000 - 27 st 1 C2039 ST3 27 2.100000 28.090000 - 28 st 1 C2039 ST2 28 2.100000 28.090000 - 29 ho 1 C2039 HO3 29 0.425000 1.008000 - 30 ho 1 C2039 HO4 30 0.425000 1.008000 - 31 ho 1 C2039 HO2 31 0.425000 1.008000 - 32 ho 1 C2039 HO1 32 0.425000 1.008000 - 33 oh 1 C2039 OH3 33 -0.949985 16.000000 - 34 oh 1 C2039 OH4 34 -0.949985 16.000000 - 35 oh 1 C2039 OH2 35 -0.949985 16.000000 - 36 oh 1 C2039 OH1 36 -0.949985 16.000000 - 37 ao 1 C2039 AO4 37 1.575000 26.980000 - 38 ao 1 C2039 AO3 38 1.575000 26.980000 - 39 ao 1 C2039 AO1 39 1.575000 26.980000 - 40 ao 1 C2039 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2040.gro b/package/ClayCode/data/data/UCS/CD21/C2040.gro deleted file mode 100644 index 80741682..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2040.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2040 - 40 - 1C2040 OB11 1 0.317 0.847 0.506 - 1C2040 OB44 2 -0.155 0.225 0.507 - 1C2040 OB77 3 -0.053 0.400 0.294 - 1C2040OBT88 4 -0.097 0.125 0.294 - 1C2040 OB55 5 0.202 0.848 0.294 - 1C2040 OB66 6 0.164 0.574 0.294 - 1C2040OBT33 7 0.062 0.399 0.506 - 1C2040 OB22 8 0.106 0.673 0.507 - 1C2040OBT34 9 -0.031 0.293 0.730 - 1C2040 OB14 10 0.316 0.988 0.729 - 1C2040OBT43 11 0.229 0.342 0.706 - 1C2040OBT85 12 -0.221 0.057 0.070 - 1C2040OBT78 13 -0.052 0.259 0.071 - 1C2040OBT58 14 0.035 0.008 0.095 - 1C2040 OB67 15 0.040 0.505 0.070 - 1C2040 OB56 16 0.209 0.707 0.071 - 1C2040 OB76 17 0.296 0.457 0.095 - 1C2040 OB12 18 0.229 0.742 0.730 - 1C2040OBT23 19 0.061 0.539 0.729 - 1C2040 OB21 20 0.490 0.790 0.706 - 1C2040 ST1 21 0.336 0.840 0.668 - 1C2040 ST4 22 -0.170 0.238 0.669 - 1C2040 ST7 23 -0.072 0.407 0.132 - 1C2040 AT8 24 -0.082 0.112 0.131 - 1C2040 ST5 25 0.183 0.856 0.132 - 1C2040 ST6 26 0.179 0.561 0.131 - 1C2040 FET3 27 0.081 0.391 0.668 - 1C2040 ST2 28 0.091 0.686 0.669 - 1C2040 HO3 29 0.084 0.120 0.595 - 1C2040 HO4 30 0.181 0.230 0.205 - 1C2040 HO2 31 0.441 0.679 0.205 - 1C2040 HO1 32 0.344 0.568 0.595 - 1C2040 OH3 33 0.101 0.122 0.499 - 1C2040 OH4 34 0.163 0.228 0.301 - 1C2040 OH2 35 0.424 0.677 0.301 - 1C2040 OH1 36 0.362 0.570 0.499 - 1C2040 AO4 37 0.260 0.101 0.400 - 1C2040 AO3 38 0.004 0.249 0.400 - 1C2040 AO1 39 0.265 0.698 0.400 - 1C2040 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2040.itp b/package/ClayCode/data/data/UCS/CD21/C2040.itp deleted file mode 100644 index 767c0c44..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2040.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2040 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2040 OB11 1 -1.049983 16.000000 - 2 ob 1 C2040 OB44 2 -1.049983 16.000000 - 3 ob 1 C2040 OB77 3 -1.049983 16.000000 - 4 obts 1 C2040 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2040 OB55 5 -1.049983 16.000000 - 6 ob 1 C2040 OB66 6 -1.049983 16.000000 - 7 obts 1 C2040 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2040 OB22 8 -1.049983 16.000000 - 9 obts 1 C2040 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2040 OB14 10 -1.049983 16.000000 - 11 obts 1 C2040 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2040 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2040 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2040 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2040 OB67 15 -1.049983 16.000000 - 16 ob 1 C2040 OB56 16 -1.049983 16.000000 - 17 ob 1 C2040 OB76 17 -1.049983 16.000000 - 18 ob 1 C2040 OB12 18 -1.049983 16.000000 - 19 obts 1 C2040 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2040 OB21 20 -1.049983 16.000000 - 21 st 1 C2040 ST1 21 2.100000 28.090000 - 22 st 1 C2040 ST4 22 2.100000 28.090000 - 23 st 1 C2040 ST7 23 2.100000 28.090000 - 24 at 1 C2040 AT8 24 1.575000 26.980000 - 25 st 1 C2040 ST5 25 2.100000 28.090000 - 26 st 1 C2040 ST6 26 2.100000 28.090000 - 27 fet 1 C2040 FET3 27 1.575000 55.850000 - 28 st 1 C2040 ST2 28 2.100000 28.090000 - 29 ho 1 C2040 HO3 29 0.425000 1.008000 - 30 ho 1 C2040 HO4 30 0.425000 1.008000 - 31 ho 1 C2040 HO2 31 0.425000 1.008000 - 32 ho 1 C2040 HO1 32 0.425000 1.008000 - 33 oh 1 C2040 OH3 33 -0.949985 16.000000 - 34 oh 1 C2040 OH4 34 -0.949985 16.000000 - 35 oh 1 C2040 OH2 35 -0.949985 16.000000 - 36 oh 1 C2040 OH1 36 -0.949985 16.000000 - 37 ao 1 C2040 AO4 37 1.575000 26.980000 - 38 ao 1 C2040 AO3 38 1.575000 26.980000 - 39 ao 1 C2040 AO1 39 1.575000 26.980000 - 40 ao 1 C2040 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2041.gro b/package/ClayCode/data/data/UCS/CD21/C2041.gro deleted file mode 100644 index c37068e3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2041.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2041 - 40 - 1C2041 OB11 1 0.317 0.847 0.506 - 1C2041 OB44 2 -0.155 0.225 0.507 - 1C2041 OB77 3 -0.053 0.400 0.294 - 1C2041OBT88 4 -0.097 0.125 0.294 - 1C2041 OB55 5 0.202 0.848 0.294 - 1C2041OBT66 6 0.164 0.574 0.294 - 1C2041 OB33 7 0.062 0.399 0.506 - 1C2041 OB22 8 0.106 0.673 0.507 - 1C2041 OB34 9 -0.031 0.293 0.730 - 1C2041 OB14 10 0.316 0.988 0.729 - 1C2041 OB43 11 0.229 0.342 0.706 - 1C2041OBT85 12 -0.221 0.057 0.070 - 1C2041OBT78 13 -0.052 0.259 0.071 - 1C2041OBT58 14 0.035 0.008 0.095 - 1C2041OBT67 15 0.040 0.505 0.070 - 1C2041OBT56 16 0.209 0.707 0.071 - 1C2041OBT76 17 0.296 0.457 0.095 - 1C2041 OB12 18 0.229 0.742 0.730 - 1C2041 OB23 19 0.061 0.539 0.729 - 1C2041 OB21 20 0.490 0.790 0.706 - 1C2041 ST1 21 0.336 0.840 0.668 - 1C2041 ST4 22 -0.170 0.238 0.669 - 1C2041 ST7 23 -0.072 0.407 0.132 - 1C2041 AT8 24 -0.082 0.112 0.131 - 1C2041 ST5 25 0.183 0.856 0.132 - 1C2041 FET6 26 0.179 0.561 0.131 - 1C2041 ST3 27 0.081 0.391 0.668 - 1C2041 ST2 28 0.091 0.686 0.669 - 1C2041 HO3 29 0.084 0.120 0.595 - 1C2041 HO4 30 0.181 0.230 0.205 - 1C2041 HO2 31 0.441 0.679 0.205 - 1C2041 HO1 32 0.344 0.568 0.595 - 1C2041 OH3 33 0.101 0.122 0.499 - 1C2041 OH4 34 0.163 0.228 0.301 - 1C2041 OH2 35 0.424 0.677 0.301 - 1C2041 OH1 36 0.362 0.570 0.499 - 1C2041 AO4 37 0.260 0.101 0.400 - 1C2041 AO3 38 0.004 0.249 0.400 - 1C2041 AO1 39 0.265 0.698 0.400 - 1C2041 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2041.itp b/package/ClayCode/data/data/UCS/CD21/C2041.itp deleted file mode 100644 index 7dba835c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2041.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2041 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2041 OB11 1 -1.049983 16.000000 - 2 ob 1 C2041 OB44 2 -1.049983 16.000000 - 3 ob 1 C2041 OB77 3 -1.049983 16.000000 - 4 obts 1 C2041 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2041 OB55 5 -1.049983 16.000000 - 6 obts 1 C2041 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2041 OB33 7 -1.049983 16.000000 - 8 ob 1 C2041 OB22 8 -1.049983 16.000000 - 9 ob 1 C2041 OB34 9 -1.049983 16.000000 - 10 ob 1 C2041 OB14 10 -1.049983 16.000000 - 11 ob 1 C2041 OB43 11 -1.049983 16.000000 - 12 obts 1 C2041 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2041 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2041 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2041 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2041 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2041 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2041 OB12 18 -1.049983 16.000000 - 19 ob 1 C2041 OB23 19 -1.049983 16.000000 - 20 ob 1 C2041 OB21 20 -1.049983 16.000000 - 21 st 1 C2041 ST1 21 2.100000 28.090000 - 22 st 1 C2041 ST4 22 2.100000 28.090000 - 23 st 1 C2041 ST7 23 2.100000 28.090000 - 24 at 1 C2041 AT8 24 1.575000 26.980000 - 25 st 1 C2041 ST5 25 2.100000 28.090000 - 26 fet 1 C2041 FET6 26 1.575000 55.850000 - 27 st 1 C2041 ST3 27 2.100000 28.090000 - 28 st 1 C2041 ST2 28 2.100000 28.090000 - 29 ho 1 C2041 HO3 29 0.425000 1.008000 - 30 ho 1 C2041 HO4 30 0.425000 1.008000 - 31 ho 1 C2041 HO2 31 0.425000 1.008000 - 32 ho 1 C2041 HO1 32 0.425000 1.008000 - 33 oh 1 C2041 OH3 33 -0.949985 16.000000 - 34 oh 1 C2041 OH4 34 -0.949985 16.000000 - 35 oh 1 C2041 OH2 35 -0.949985 16.000000 - 36 oh 1 C2041 OH1 36 -0.949985 16.000000 - 37 ao 1 C2041 AO4 37 1.575000 26.980000 - 38 ao 1 C2041 AO3 38 1.575000 26.980000 - 39 ao 1 C2041 AO1 39 1.575000 26.980000 - 40 ao 1 C2041 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2042.gro b/package/ClayCode/data/data/UCS/CD21/C2042.gro deleted file mode 100644 index 9c8dbc23..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2042.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2042 - 40 - 1C2042 OB11 1 0.317 0.847 0.506 - 1C2042 OB44 2 -0.155 0.225 0.507 - 1C2042 OB77 3 -0.053 0.400 0.294 - 1C2042OBT88 4 -0.097 0.125 0.294 - 1C2042 OB55 5 0.202 0.848 0.294 - 1C2042 OB66 6 0.164 0.574 0.294 - 1C2042 OB33 7 0.062 0.399 0.506 - 1C2042 OB22 8 0.106 0.673 0.507 - 1C2042 OB34 9 -0.031 0.293 0.730 - 1C2042 OB14 10 0.316 0.988 0.729 - 1C2042 OB43 11 0.229 0.342 0.706 - 1C2042OBT85 12 -0.221 0.057 0.070 - 1C2042OBT78 13 -0.052 0.259 0.071 - 1C2042OBT58 14 0.035 0.008 0.095 - 1C2042 OB67 15 0.040 0.505 0.070 - 1C2042 OB56 16 0.209 0.707 0.071 - 1C2042 OB76 17 0.296 0.457 0.095 - 1C2042 OB12 18 0.229 0.742 0.730 - 1C2042 OB23 19 0.061 0.539 0.729 - 1C2042 OB21 20 0.490 0.790 0.706 - 1C2042 ST1 21 0.336 0.840 0.668 - 1C2042 ST4 22 -0.170 0.238 0.669 - 1C2042 ST7 23 -0.072 0.407 0.132 - 1C2042 AT8 24 -0.082 0.112 0.131 - 1C2042 ST5 25 0.183 0.856 0.132 - 1C2042 ST6 26 0.179 0.561 0.131 - 1C2042 ST3 27 0.081 0.391 0.668 - 1C2042 ST2 28 0.091 0.686 0.669 - 1C2042 HO3 29 0.084 0.120 0.595 - 1C2042 HO4 30 0.181 0.230 0.205 - 1C2042 HO2 31 0.441 0.679 0.205 - 1C2042 HO1 32 0.344 0.568 0.595 - 1C2042 OH3 33 0.101 0.122 0.499 - 1C2042 OH4 34 0.163 0.228 0.301 - 1C2042 OH2 35 0.424 0.677 0.301 - 1C2042 OH1 36 0.362 0.570 0.499 - 1C2042 AO4 37 0.260 0.101 0.400 - 1C2042 FEO3 38 0.004 0.249 0.400 - 1C2042 AO1 39 0.265 0.698 0.400 - 1C2042 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2042.itp b/package/ClayCode/data/data/UCS/CD21/C2042.itp deleted file mode 100644 index e9156c3d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2042.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2042 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2042 OB11 1 -1.049992 16.000000 - 2 ob 1 C2042 OB44 2 -1.049992 16.000000 - 3 ob 1 C2042 OB77 3 -1.049992 16.000000 - 4 obts 1 C2042 OBT88 4 -1.168792 16.000000 - 5 ob 1 C2042 OB55 5 -1.049992 16.000000 - 6 ob 1 C2042 OB66 6 -1.049992 16.000000 - 7 ob 1 C2042 OB33 7 -1.049992 16.000000 - 8 ob 1 C2042 OB22 8 -1.049992 16.000000 - 9 ob 1 C2042 OB34 9 -1.049992 16.000000 - 10 ob 1 C2042 OB14 10 -1.049992 16.000000 - 11 ob 1 C2042 OB43 11 -1.049992 16.000000 - 12 obts 1 C2042 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2042 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2042 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2042 OB67 15 -1.049992 16.000000 - 16 ob 1 C2042 OB56 16 -1.049992 16.000000 - 17 ob 1 C2042 OB76 17 -1.049992 16.000000 - 18 ob 1 C2042 OB12 18 -1.049992 16.000000 - 19 ob 1 C2042 OB23 19 -1.049992 16.000000 - 20 ob 1 C2042 OB21 20 -1.049992 16.000000 - 21 st 1 C2042 ST1 21 2.100000 28.090000 - 22 st 1 C2042 ST4 22 2.100000 28.090000 - 23 st 1 C2042 ST7 23 2.100000 28.090000 - 24 at 1 C2042 AT8 24 1.575000 26.980000 - 25 st 1 C2042 ST5 25 2.100000 28.090000 - 26 st 1 C2042 ST6 26 2.100000 28.090000 - 27 st 1 C2042 ST3 27 2.100000 28.090000 - 28 st 1 C2042 ST2 28 2.100000 28.090000 - 29 ho 1 C2042 HO3 29 0.425000 1.008000 - 30 ho 1 C2042 HO4 30 0.425000 1.008000 - 31 ho 1 C2042 HO2 31 0.425000 1.008000 - 32 ho 1 C2042 HO1 32 0.425000 1.008000 - 33 oh 1 C2042 OH3 33 -0.949990 16.000000 - 34 oh 1 C2042 OH4 34 -0.949990 16.000000 - 35 oh 1 C2042 OH2 35 -0.949990 16.000000 - 36 oh 1 C2042 OH1 36 -0.949990 16.000000 - 37 ao 1 C2042 AO4 37 1.575000 26.980000 - 38 feo 1 C2042 FEO3 38 1.575000 55.850000 - 39 ao 1 C2042 AO1 39 1.575000 26.980000 - 40 ao 1 C2042 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2043.gro b/package/ClayCode/data/data/UCS/CD21/C2043.gro deleted file mode 100644 index b6ed8538..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2043.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2043 - 40 - 1C2043 OB11 1 0.317 0.847 0.506 - 1C2043 OB44 2 -0.155 0.225 0.507 - 1C2043 OB77 3 -0.053 0.400 0.294 - 1C2043OBT88 4 -0.097 0.125 0.294 - 1C2043 OB55 5 0.202 0.848 0.294 - 1C2043 OB66 6 0.164 0.574 0.294 - 1C2043 OB33 7 0.062 0.399 0.506 - 1C2043 OB22 8 0.106 0.673 0.507 - 1C2043 OB34 9 -0.031 0.293 0.730 - 1C2043 OB14 10 0.316 0.988 0.729 - 1C2043 OB43 11 0.229 0.342 0.706 - 1C2043OBT85 12 -0.221 0.057 0.070 - 1C2043OBT78 13 -0.052 0.259 0.071 - 1C2043OBT58 14 0.035 0.008 0.095 - 1C2043 OB67 15 0.040 0.505 0.070 - 1C2043 OB56 16 0.209 0.707 0.071 - 1C2043 OB76 17 0.296 0.457 0.095 - 1C2043 OB12 18 0.229 0.742 0.730 - 1C2043 OB23 19 0.061 0.539 0.729 - 1C2043 OB21 20 0.490 0.790 0.706 - 1C2043 ST1 21 0.336 0.840 0.668 - 1C2043 ST4 22 -0.170 0.238 0.669 - 1C2043 ST7 23 -0.072 0.407 0.132 - 1C2043 AT8 24 -0.082 0.112 0.131 - 1C2043 ST5 25 0.183 0.856 0.132 - 1C2043 ST6 26 0.179 0.561 0.131 - 1C2043 ST3 27 0.081 0.391 0.668 - 1C2043 ST2 28 0.091 0.686 0.669 - 1C2043 HO3 29 0.084 0.120 0.595 - 1C2043 HO4 30 0.181 0.230 0.205 - 1C2043 HO2 31 0.441 0.679 0.205 - 1C2043 HO1 32 0.344 0.568 0.595 - 1C2043 OH3 33 0.101 0.122 0.499 - 1C2043 OH4 34 0.163 0.228 0.301 - 1C2043 OH2 35 0.424 0.677 0.301 - 1C2043 OH1 36 0.362 0.570 0.499 - 1C2043 AO4 37 0.260 0.101 0.400 - 1C2043 AO3 38 0.004 0.249 0.400 - 1C2043 FEO1 39 0.265 0.698 0.400 - 1C2043 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2043.itp b/package/ClayCode/data/data/UCS/CD21/C2043.itp deleted file mode 100644 index acf099d1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2043.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2043 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2043 OB11 1 -1.049992 16.000000 - 2 ob 1 C2043 OB44 2 -1.049992 16.000000 - 3 ob 1 C2043 OB77 3 -1.049992 16.000000 - 4 obts 1 C2043 OBT88 4 -1.168792 16.000000 - 5 ob 1 C2043 OB55 5 -1.049992 16.000000 - 6 ob 1 C2043 OB66 6 -1.049992 16.000000 - 7 ob 1 C2043 OB33 7 -1.049992 16.000000 - 8 ob 1 C2043 OB22 8 -1.049992 16.000000 - 9 ob 1 C2043 OB34 9 -1.049992 16.000000 - 10 ob 1 C2043 OB14 10 -1.049992 16.000000 - 11 ob 1 C2043 OB43 11 -1.049992 16.000000 - 12 obts 1 C2043 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2043 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2043 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2043 OB67 15 -1.049992 16.000000 - 16 ob 1 C2043 OB56 16 -1.049992 16.000000 - 17 ob 1 C2043 OB76 17 -1.049992 16.000000 - 18 ob 1 C2043 OB12 18 -1.049992 16.000000 - 19 ob 1 C2043 OB23 19 -1.049992 16.000000 - 20 ob 1 C2043 OB21 20 -1.049992 16.000000 - 21 st 1 C2043 ST1 21 2.100000 28.090000 - 22 st 1 C2043 ST4 22 2.100000 28.090000 - 23 st 1 C2043 ST7 23 2.100000 28.090000 - 24 at 1 C2043 AT8 24 1.575000 26.980000 - 25 st 1 C2043 ST5 25 2.100000 28.090000 - 26 st 1 C2043 ST6 26 2.100000 28.090000 - 27 st 1 C2043 ST3 27 2.100000 28.090000 - 28 st 1 C2043 ST2 28 2.100000 28.090000 - 29 ho 1 C2043 HO3 29 0.425000 1.008000 - 30 ho 1 C2043 HO4 30 0.425000 1.008000 - 31 ho 1 C2043 HO2 31 0.425000 1.008000 - 32 ho 1 C2043 HO1 32 0.425000 1.008000 - 33 oh 1 C2043 OH3 33 -0.949990 16.000000 - 34 oh 1 C2043 OH4 34 -0.949990 16.000000 - 35 oh 1 C2043 OH2 35 -0.949990 16.000000 - 36 oh 1 C2043 OH1 36 -0.949990 16.000000 - 37 ao 1 C2043 AO4 37 1.575000 26.980000 - 38 ao 1 C2043 AO3 38 1.575000 26.980000 - 39 feo 1 C2043 FEO1 39 1.575000 55.850000 - 40 ao 1 C2043 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2044.gro b/package/ClayCode/data/data/UCS/CD21/C2044.gro deleted file mode 100644 index a4be4fad..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2044.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2044 - 40 - 1C2044 OB11 1 0.317 0.847 0.506 - 1C2044OBO44 2 -0.155 0.225 0.507 - 1C2044OBO77 3 -0.053 0.400 0.294 - 1C2044OBT88 4 -0.097 0.125 0.294 - 1C2044 OB55 5 0.202 0.848 0.294 - 1C2044 OB66 6 0.164 0.574 0.294 - 1C2044OBO33 7 0.062 0.399 0.506 - 1C2044 OB22 8 0.106 0.673 0.507 - 1C2044 OB34 9 -0.031 0.293 0.730 - 1C2044 OB14 10 0.316 0.988 0.729 - 1C2044 OB43 11 0.229 0.342 0.706 - 1C2044OBT85 12 -0.221 0.057 0.070 - 1C2044OBT78 13 -0.052 0.259 0.071 - 1C2044OBT58 14 0.035 0.008 0.095 - 1C2044 OB67 15 0.040 0.505 0.070 - 1C2044 OB56 16 0.209 0.707 0.071 - 1C2044 OB76 17 0.296 0.457 0.095 - 1C2044 OB12 18 0.229 0.742 0.730 - 1C2044 OB23 19 0.061 0.539 0.729 - 1C2044 OB21 20 0.490 0.790 0.706 - 1C2044 ST1 21 0.336 0.840 0.668 - 1C2044 ST4 22 -0.170 0.238 0.669 - 1C2044 ST7 23 -0.072 0.407 0.132 - 1C2044 AT8 24 -0.082 0.112 0.131 - 1C2044 ST5 25 0.183 0.856 0.132 - 1C2044 ST6 26 0.179 0.561 0.131 - 1C2044 ST3 27 0.081 0.391 0.668 - 1C2044 ST2 28 0.091 0.686 0.669 - 1C2044 HO3 29 0.084 0.120 0.595 - 1C2044 HO4 30 0.181 0.230 0.205 - 1C2044 HO2 31 0.441 0.679 0.205 - 1C2044 HO1 32 0.344 0.568 0.595 - 1C2044 OHS3 33 0.101 0.122 0.499 - 1C2044 OHS4 34 0.163 0.228 0.301 - 1C2044 OH2 35 0.424 0.677 0.301 - 1C2044 OH1 36 0.362 0.570 0.499 - 1C2044 AO4 37 0.260 0.101 0.400 - 1C2044 FE23 38 0.004 0.249 0.400 - 1C2044 AO1 39 0.265 0.698 0.400 - 1C2044 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2044.itp b/package/ClayCode/data/data/UCS/CD21/C2044.itp deleted file mode 100644 index b0d26326..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2044.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2044 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2044 OB11 1 -1.055450 16.000000 - 2 obos 1 C2044 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2044 OBO77 3 -1.186250 16.000000 - 4 obts 1 C2044 OBT88 4 -1.174250 16.000000 - 5 ob 1 C2044 OB55 5 -1.055450 16.000000 - 6 ob 1 C2044 OB66 6 -1.055450 16.000000 - 7 obos 1 C2044 OBO33 7 -1.186250 16.000000 - 8 ob 1 C2044 OB22 8 -1.055450 16.000000 - 9 ob 1 C2044 OB34 9 -1.055450 16.000000 - 10 ob 1 C2044 OB14 10 -1.055450 16.000000 - 11 ob 1 C2044 OB43 11 -1.055450 16.000000 - 12 obts 1 C2044 OBT85 12 -1.174250 16.000000 - 13 obts 1 C2044 OBT78 13 -1.174250 16.000000 - 14 obts 1 C2044 OBT58 14 -1.174250 16.000000 - 15 ob 1 C2044 OB67 15 -1.055450 16.000000 - 16 ob 1 C2044 OB56 16 -1.055450 16.000000 - 17 ob 1 C2044 OB76 17 -1.055450 16.000000 - 18 ob 1 C2044 OB12 18 -1.055450 16.000000 - 19 ob 1 C2044 OB23 19 -1.055450 16.000000 - 20 ob 1 C2044 OB21 20 -1.055450 16.000000 - 21 st 1 C2044 ST1 21 2.100000 28.090000 - 22 st 1 C2044 ST4 22 2.100000 28.090000 - 23 st 1 C2044 ST7 23 2.100000 28.090000 - 24 at 1 C2044 AT8 24 1.575000 26.980000 - 25 st 1 C2044 ST5 25 2.100000 28.090000 - 26 st 1 C2044 ST6 26 2.100000 28.090000 - 27 st 1 C2044 ST3 27 2.100000 28.090000 - 28 st 1 C2044 ST2 28 2.100000 28.090000 - 29 ho 1 C2044 HO3 29 0.425000 1.008000 - 30 ho 1 C2044 HO4 30 0.425000 1.008000 - 31 ho 1 C2044 HO2 31 0.425000 1.008000 - 32 ho 1 C2044 HO1 32 0.425000 1.008000 - 33 ohs 1 C2044 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2044 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2044 OH2 35 -0.955450 16.000000 - 36 oh 1 C2044 OH1 36 -0.955450 16.000000 - 37 ao 1 C2044 AO4 37 1.575000 26.980000 - 38 fe2 1 C2044 FE23 38 1.360000 55.850000 - 39 ao 1 C2044 AO1 39 1.575000 26.980000 - 40 ao 1 C2044 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2045.gro b/package/ClayCode/data/data/UCS/CD21/C2045.gro deleted file mode 100644 index bae35e62..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2045.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2045 - 40 - 1C2045OBO11 1 0.317 0.847 0.506 - 1C2045 OB44 2 -0.155 0.225 0.507 - 1C2045 OB77 3 -0.053 0.400 0.294 - 1C2045OBT88 4 -0.097 0.125 0.294 - 1C2045OBO55 5 0.202 0.848 0.294 - 1C2045OBO66 6 0.164 0.574 0.294 - 1C2045 OB33 7 0.062 0.399 0.506 - 1C2045OBO22 8 0.106 0.673 0.507 - 1C2045 OB34 9 -0.031 0.293 0.730 - 1C2045 OB14 10 0.316 0.988 0.729 - 1C2045 OB43 11 0.229 0.342 0.706 - 1C2045OBT85 12 -0.221 0.057 0.070 - 1C2045OBT78 13 -0.052 0.259 0.071 - 1C2045OBT58 14 0.035 0.008 0.095 - 1C2045 OB67 15 0.040 0.505 0.070 - 1C2045 OB56 16 0.209 0.707 0.071 - 1C2045 OB76 17 0.296 0.457 0.095 - 1C2045 OB12 18 0.229 0.742 0.730 - 1C2045 OB23 19 0.061 0.539 0.729 - 1C2045 OB21 20 0.490 0.790 0.706 - 1C2045 ST1 21 0.336 0.840 0.668 - 1C2045 ST4 22 -0.170 0.238 0.669 - 1C2045 ST7 23 -0.072 0.407 0.132 - 1C2045 AT8 24 -0.082 0.112 0.131 - 1C2045 ST5 25 0.183 0.856 0.132 - 1C2045 ST6 26 0.179 0.561 0.131 - 1C2045 ST3 27 0.081 0.391 0.668 - 1C2045 ST2 28 0.091 0.686 0.669 - 1C2045 HO3 29 0.084 0.120 0.595 - 1C2045 HO4 30 0.181 0.230 0.205 - 1C2045 HO2 31 0.441 0.679 0.205 - 1C2045 HO1 32 0.344 0.568 0.595 - 1C2045 OH3 33 0.101 0.122 0.499 - 1C2045 OH4 34 0.163 0.228 0.301 - 1C2045 OHS2 35 0.424 0.677 0.301 - 1C2045 OHS1 36 0.362 0.570 0.499 - 1C2045 AO4 37 0.260 0.101 0.400 - 1C2045 AO3 38 0.004 0.249 0.400 - 1C2045 FE21 39 0.265 0.698 0.400 - 1C2045 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2045.itp b/package/ClayCode/data/data/UCS/CD21/C2045.itp deleted file mode 100644 index 8115aec8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2045.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2045 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2045 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2045 OB44 2 -1.050000 16.000000 - 3 ob 1 C2045 OB77 3 -1.050000 16.000000 - 4 obts 1 C2045 OBT88 4 -1.168800 16.000000 - 5 obos 1 C2045 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2045 OBO66 6 -1.180800 16.000000 - 7 ob 1 C2045 OB33 7 -1.050000 16.000000 - 8 obos 1 C2045 OBO22 8 -1.180800 16.000000 - 9 ob 1 C2045 OB34 9 -1.050000 16.000000 - 10 ob 1 C2045 OB14 10 -1.050000 16.000000 - 11 ob 1 C2045 OB43 11 -1.050000 16.000000 - 12 obts 1 C2045 OBT85 12 -1.168800 16.000000 - 13 obts 1 C2045 OBT78 13 -1.168800 16.000000 - 14 obts 1 C2045 OBT58 14 -1.168800 16.000000 - 15 ob 1 C2045 OB67 15 -1.050000 16.000000 - 16 ob 1 C2045 OB56 16 -1.050000 16.000000 - 17 ob 1 C2045 OB76 17 -1.050000 16.000000 - 18 ob 1 C2045 OB12 18 -1.050000 16.000000 - 19 ob 1 C2045 OB23 19 -1.050000 16.000000 - 20 ob 1 C2045 OB21 20 -1.050000 16.000000 - 21 st 1 C2045 ST1 21 2.100000 28.090000 - 22 st 1 C2045 ST4 22 2.100000 28.090000 - 23 st 1 C2045 ST7 23 2.100000 28.090000 - 24 at 1 C2045 AT8 24 1.575000 26.980000 - 25 st 1 C2045 ST5 25 2.100000 28.090000 - 26 st 1 C2045 ST6 26 2.100000 28.090000 - 27 st 1 C2045 ST3 27 2.100000 28.090000 - 28 st 1 C2045 ST2 28 2.100000 28.090000 - 29 ho 1 C2045 HO3 29 0.425000 1.008000 - 30 ho 1 C2045 HO4 30 0.425000 1.008000 - 31 ho 1 C2045 HO2 31 0.425000 1.008000 - 32 ho 1 C2045 HO1 32 0.425000 1.008000 - 33 oh 1 C2045 OH3 33 -0.950000 16.000000 - 34 oh 1 C2045 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2045 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2045 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2045 AO4 37 1.575000 26.980000 - 38 ao 1 C2045 AO3 38 1.575000 26.980000 - 39 fe2 1 C2045 FE21 39 1.360000 55.850000 - 40 ao 1 C2045 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2046.gro b/package/ClayCode/data/data/UCS/CD21/C2046.gro deleted file mode 100644 index 16dc6ff0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2046.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2046 - 40 - 1C2046 OB11 1 0.317 0.847 0.506 - 1C2046OBO44 2 -0.155 0.225 0.507 - 1C2046OBO77 3 -0.053 0.400 0.294 - 1C2046OBT88 4 -0.097 0.125 0.294 - 1C2046 OB55 5 0.202 0.848 0.294 - 1C2046 OB66 6 0.164 0.574 0.294 - 1C2046OBO33 7 0.062 0.399 0.506 - 1C2046 OB22 8 0.106 0.673 0.507 - 1C2046 OB34 9 -0.031 0.293 0.730 - 1C2046 OB14 10 0.316 0.988 0.729 - 1C2046 OB43 11 0.229 0.342 0.706 - 1C2046OBT85 12 -0.221 0.057 0.070 - 1C2046OBT78 13 -0.052 0.259 0.071 - 1C2046OBT58 14 0.035 0.008 0.095 - 1C2046 OB67 15 0.040 0.505 0.070 - 1C2046 OB56 16 0.209 0.707 0.071 - 1C2046 OB76 17 0.296 0.457 0.095 - 1C2046 OB12 18 0.229 0.742 0.730 - 1C2046 OB23 19 0.061 0.539 0.729 - 1C2046 OB21 20 0.490 0.790 0.706 - 1C2046 ST1 21 0.336 0.840 0.668 - 1C2046 ST4 22 -0.170 0.238 0.669 - 1C2046 ST7 23 -0.072 0.407 0.132 - 1C2046 AT8 24 -0.082 0.112 0.131 - 1C2046 ST5 25 0.183 0.856 0.132 - 1C2046 ST6 26 0.179 0.561 0.131 - 1C2046 ST3 27 0.081 0.391 0.668 - 1C2046 ST2 28 0.091 0.686 0.669 - 1C2046 HO3 29 0.084 0.120 0.595 - 1C2046 HO4 30 0.181 0.230 0.205 - 1C2046 HO2 31 0.441 0.679 0.205 - 1C2046 HO1 32 0.344 0.568 0.595 - 1C2046 OHS3 33 0.101 0.122 0.499 - 1C2046 OHS4 34 0.163 0.228 0.301 - 1C2046 OH2 35 0.424 0.677 0.301 - 1C2046 OH1 36 0.362 0.570 0.499 - 1C2046 AO4 37 0.260 0.101 0.400 - 1C2046 MGO3 38 0.004 0.249 0.400 - 1C2046 AO1 39 0.265 0.698 0.400 - 1C2046 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2046.itp b/package/ClayCode/data/data/UCS/CD21/C2046.itp deleted file mode 100644 index be273939..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2046.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2046 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2046 OB11 1 -1.055450 16.000000 - 2 obos 1 C2046 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2046 OBO77 3 -1.186250 16.000000 - 4 obts 1 C2046 OBT88 4 -1.174250 16.000000 - 5 ob 1 C2046 OB55 5 -1.055450 16.000000 - 6 ob 1 C2046 OB66 6 -1.055450 16.000000 - 7 obos 1 C2046 OBO33 7 -1.186250 16.000000 - 8 ob 1 C2046 OB22 8 -1.055450 16.000000 - 9 ob 1 C2046 OB34 9 -1.055450 16.000000 - 10 ob 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C2046 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2046 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2046 OH2 35 -0.955450 16.000000 - 36 oh 1 C2046 OH1 36 -0.955450 16.000000 - 37 ao 1 C2046 AO4 37 1.575000 26.980000 - 38 mgo 1 C2046 MGO3 38 1.360000 24.310000 - 39 ao 1 C2046 AO1 39 1.575000 26.980000 - 40 ao 1 C2046 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2047.gro b/package/ClayCode/data/data/UCS/CD21/C2047.gro deleted file mode 100644 index bde096bb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2047.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2047 - 40 - 1C2047OBO11 1 0.317 0.847 0.506 - 1C2047 OB44 2 -0.155 0.225 0.507 - 1C2047 OB77 3 -0.053 0.400 0.294 - 1C2047OBT88 4 -0.097 0.125 0.294 - 1C2047OBO55 5 0.202 0.848 0.294 - 1C2047OBO66 6 0.164 0.574 0.294 - 1C2047 OB33 7 0.062 0.399 0.506 - 1C2047OBO22 8 0.106 0.673 0.507 - 1C2047 OB34 9 -0.031 0.293 0.730 - 1C2047 OB14 10 0.316 0.988 0.729 - 1C2047 OB43 11 0.229 0.342 0.706 - 1C2047OBT85 12 -0.221 0.057 0.070 - 1C2047OBT78 13 -0.052 0.259 0.071 - 1C2047OBT58 14 0.035 0.008 0.095 - 1C2047 OB67 15 0.040 0.505 0.070 - 1C2047 OB56 16 0.209 0.707 0.071 - 1C2047 OB76 17 0.296 0.457 0.095 - 1C2047 OB12 18 0.229 0.742 0.730 - 1C2047 OB23 19 0.061 0.539 0.729 - 1C2047 OB21 20 0.490 0.790 0.706 - 1C2047 ST1 21 0.336 0.840 0.668 - 1C2047 ST4 22 -0.170 0.238 0.669 - 1C2047 ST7 23 -0.072 0.407 0.132 - 1C2047 AT8 24 -0.082 0.112 0.131 - 1C2047 ST5 25 0.183 0.856 0.132 - 1C2047 ST6 26 0.179 0.561 0.131 - 1C2047 ST3 27 0.081 0.391 0.668 - 1C2047 ST2 28 0.091 0.686 0.669 - 1C2047 HO3 29 0.084 0.120 0.595 - 1C2047 HO4 30 0.181 0.230 0.205 - 1C2047 HO2 31 0.441 0.679 0.205 - 1C2047 HO1 32 0.344 0.568 0.595 - 1C2047 OH3 33 0.101 0.122 0.499 - 1C2047 OH4 34 0.163 0.228 0.301 - 1C2047 OHS2 35 0.424 0.677 0.301 - 1C2047 OHS1 36 0.362 0.570 0.499 - 1C2047 AO4 37 0.260 0.101 0.400 - 1C2047 AO3 38 0.004 0.249 0.400 - 1C2047 MGO1 39 0.265 0.698 0.400 - 1C2047 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2047.itp b/package/ClayCode/data/data/UCS/CD21/C2047.itp deleted file mode 100644 index 5edb4160..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2047.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2047 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2047 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2047 OB44 2 -1.050000 16.000000 - 3 ob 1 C2047 OB77 3 -1.050000 16.000000 - 4 obts 1 C2047 OBT88 4 -1.168800 16.000000 - 5 obos 1 C2047 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2047 OBO66 6 -1.180800 16.000000 - 7 ob 1 C2047 OB33 7 -1.050000 16.000000 - 8 obos 1 C2047 OBO22 8 -1.180800 16.000000 - 9 ob 1 C2047 OB34 9 -1.050000 16.000000 - 10 ob 1 C2047 OB14 10 -1.050000 16.000000 - 11 ob 1 C2047 OB43 11 -1.050000 16.000000 - 12 obts 1 C2047 OBT85 12 -1.168800 16.000000 - 13 obts 1 C2047 OBT78 13 -1.168800 16.000000 - 14 obts 1 C2047 OBT58 14 -1.168800 16.000000 - 15 ob 1 C2047 OB67 15 -1.050000 16.000000 - 16 ob 1 C2047 OB56 16 -1.050000 16.000000 - 17 ob 1 C2047 OB76 17 -1.050000 16.000000 - 18 ob 1 C2047 OB12 18 -1.050000 16.000000 - 19 ob 1 C2047 OB23 19 -1.050000 16.000000 - 20 ob 1 C2047 OB21 20 -1.050000 16.000000 - 21 st 1 C2047 ST1 21 2.100000 28.090000 - 22 st 1 C2047 ST4 22 2.100000 28.090000 - 23 st 1 C2047 ST7 23 2.100000 28.090000 - 24 at 1 C2047 AT8 24 1.575000 26.980000 - 25 st 1 C2047 ST5 25 2.100000 28.090000 - 26 st 1 C2047 ST6 26 2.100000 28.090000 - 27 st 1 C2047 ST3 27 2.100000 28.090000 - 28 st 1 C2047 ST2 28 2.100000 28.090000 - 29 ho 1 C2047 HO3 29 0.425000 1.008000 - 30 ho 1 C2047 HO4 30 0.425000 1.008000 - 31 ho 1 C2047 HO2 31 0.425000 1.008000 - 32 ho 1 C2047 HO1 32 0.425000 1.008000 - 33 oh 1 C2047 OH3 33 -0.950000 16.000000 - 34 oh 1 C2047 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2047 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2047 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2047 AO4 37 1.575000 26.980000 - 38 ao 1 C2047 AO3 38 1.575000 26.980000 - 39 mgo 1 C2047 MGO1 39 1.360000 24.310000 - 40 ao 1 C2047 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2048.gro b/package/ClayCode/data/data/UCS/CD21/C2048.gro deleted file mode 100644 index 625351b8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2048.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2048 - 40 - 1C2048OBT11 1 0.317 0.847 0.506 - 1C2048 OB44 2 -0.155 0.225 0.507 - 1C2048 OB77 3 -0.053 0.400 0.294 - 1C2048 OB88 4 -0.097 0.125 0.294 - 1C2048 OB55 5 0.202 0.848 0.294 - 1C2048OBT66 6 0.164 0.574 0.294 - 1C2048 OB33 7 0.062 0.399 0.506 - 1C2048 OB22 8 0.106 0.673 0.507 - 1C2048 OB34 9 -0.031 0.293 0.730 - 1C2048OBT14 10 0.316 0.988 0.729 - 1C2048 OB43 11 0.229 0.342 0.706 - 1C2048 OB85 12 -0.221 0.057 0.070 - 1C2048 OB78 13 -0.052 0.259 0.071 - 1C2048 OB58 14 0.035 0.008 0.095 - 1C2048OBT67 15 0.040 0.505 0.070 - 1C2048OBT56 16 0.209 0.707 0.071 - 1C2048OBT76 17 0.296 0.457 0.095 - 1C2048OBT12 18 0.229 0.742 0.730 - 1C2048 OB23 19 0.061 0.539 0.729 - 1C2048OBT21 20 0.490 0.790 0.706 - 1C2048 FET1 21 0.336 0.840 0.668 - 1C2048 ST4 22 -0.170 0.238 0.669 - 1C2048 ST7 23 -0.072 0.407 0.132 - 1C2048 ST8 24 -0.082 0.112 0.131 - 1C2048 ST5 25 0.183 0.856 0.132 - 1C2048 AT6 26 0.179 0.561 0.131 - 1C2048 ST3 27 0.081 0.391 0.668 - 1C2048 ST2 28 0.091 0.686 0.669 - 1C2048 HO3 29 0.084 0.120 0.595 - 1C2048 HO4 30 0.181 0.230 0.205 - 1C2048 HO2 31 0.441 0.679 0.205 - 1C2048 HO1 32 0.344 0.568 0.595 - 1C2048 OH3 33 0.101 0.122 0.499 - 1C2048 OH4 34 0.163 0.228 0.301 - 1C2048 OH2 35 0.424 0.677 0.301 - 1C2048 OH1 36 0.362 0.570 0.499 - 1C2048 AO4 37 0.260 0.101 0.400 - 1C2048 AO3 38 0.004 0.249 0.400 - 1C2048 AO1 39 0.265 0.698 0.400 - 1C2048 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2048.itp b/package/ClayCode/data/data/UCS/CD21/C2048.itp deleted file mode 100644 index 121a96e4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2048.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2048 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2048 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2048 OB44 2 -1.049983 16.000000 - 3 ob 1 C2048 OB77 3 -1.049983 16.000000 - 4 ob 1 C2048 OB88 4 -1.049983 16.000000 - 5 ob 1 C2048 OB55 5 -1.049983 16.000000 - 6 obts 1 C2048 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2048 OB33 7 -1.049983 16.000000 - 8 ob 1 C2048 OB22 8 -1.049983 16.000000 - 9 ob 1 C2048 OB34 9 -1.049983 16.000000 - 10 obts 1 C2048 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2048 OB43 11 -1.049983 16.000000 - 12 ob 1 C2048 OB85 12 -1.049983 16.000000 - 13 ob 1 C2048 OB78 13 -1.049983 16.000000 - 14 ob 1 C2048 OB58 14 -1.049983 16.000000 - 15 obts 1 C2048 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2048 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2048 OBT76 17 -1.168783 16.000000 - 18 obts 1 C2048 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2048 OB23 19 -1.049983 16.000000 - 20 obts 1 C2048 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2048 FET1 21 1.575000 55.850000 - 22 st 1 C2048 ST4 22 2.100000 28.090000 - 23 st 1 C2048 ST7 23 2.100000 28.090000 - 24 st 1 C2048 ST8 24 2.100000 28.090000 - 25 st 1 C2048 ST5 25 2.100000 28.090000 - 26 at 1 C2048 AT6 26 1.575000 26.980000 - 27 st 1 C2048 ST3 27 2.100000 28.090000 - 28 st 1 C2048 ST2 28 2.100000 28.090000 - 29 ho 1 C2048 HO3 29 0.425000 1.008000 - 30 ho 1 C2048 HO4 30 0.425000 1.008000 - 31 ho 1 C2048 HO2 31 0.425000 1.008000 - 32 ho 1 C2048 HO1 32 0.425000 1.008000 - 33 oh 1 C2048 OH3 33 -0.949985 16.000000 - 34 oh 1 C2048 OH4 34 -0.949985 16.000000 - 35 oh 1 C2048 OH2 35 -0.949985 16.000000 - 36 oh 1 C2048 OH1 36 -0.949985 16.000000 - 37 ao 1 C2048 AO4 37 1.575000 26.980000 - 38 ao 1 C2048 AO3 38 1.575000 26.980000 - 39 ao 1 C2048 AO1 39 1.575000 26.980000 - 40 ao 1 C2048 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2049.gro b/package/ClayCode/data/data/UCS/CD21/C2049.gro deleted file mode 100644 index d823cf95..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2049.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2049 - 40 - 1C2049 OB11 1 0.317 0.847 0.506 - 1C2049 OB44 2 -0.155 0.225 0.507 - 1C2049 OB77 3 -0.053 0.400 0.294 - 1C2049 OB88 4 -0.097 0.125 0.294 - 1C2049 OB55 5 0.202 0.848 0.294 - 1C2049OBT66 6 0.164 0.574 0.294 - 1C2049OBT33 7 0.062 0.399 0.506 - 1C2049 OB22 8 0.106 0.673 0.507 - 1C2049OBT34 9 -0.031 0.293 0.730 - 1C2049 OB14 10 0.316 0.988 0.729 - 1C2049OBT43 11 0.229 0.342 0.706 - 1C2049 OB85 12 -0.221 0.057 0.070 - 1C2049 OB78 13 -0.052 0.259 0.071 - 1C2049 OB58 14 0.035 0.008 0.095 - 1C2049OBT67 15 0.040 0.505 0.070 - 1C2049OBT56 16 0.209 0.707 0.071 - 1C2049OBT76 17 0.296 0.457 0.095 - 1C2049 OB12 18 0.229 0.742 0.730 - 1C2049OBT23 19 0.061 0.539 0.729 - 1C2049 OB21 20 0.490 0.790 0.706 - 1C2049 ST1 21 0.336 0.840 0.668 - 1C2049 ST4 22 -0.170 0.238 0.669 - 1C2049 ST7 23 -0.072 0.407 0.132 - 1C2049 ST8 24 -0.082 0.112 0.131 - 1C2049 ST5 25 0.183 0.856 0.132 - 1C2049 AT6 26 0.179 0.561 0.131 - 1C2049 FET3 27 0.081 0.391 0.668 - 1C2049 ST2 28 0.091 0.686 0.669 - 1C2049 HO3 29 0.084 0.120 0.595 - 1C2049 HO4 30 0.181 0.230 0.205 - 1C2049 HO2 31 0.441 0.679 0.205 - 1C2049 HO1 32 0.344 0.568 0.595 - 1C2049 OH3 33 0.101 0.122 0.499 - 1C2049 OH4 34 0.163 0.228 0.301 - 1C2049 OH2 35 0.424 0.677 0.301 - 1C2049 OH1 36 0.362 0.570 0.499 - 1C2049 AO4 37 0.260 0.101 0.400 - 1C2049 AO3 38 0.004 0.249 0.400 - 1C2049 AO1 39 0.265 0.698 0.400 - 1C2049 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2049.itp b/package/ClayCode/data/data/UCS/CD21/C2049.itp deleted file mode 100644 index 73c340b1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2049.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2049 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2049 OB11 1 -1.049983 16.000000 - 2 ob 1 C2049 OB44 2 -1.049983 16.000000 - 3 ob 1 C2049 OB77 3 -1.049983 16.000000 - 4 ob 1 C2049 OB88 4 -1.049983 16.000000 - 5 ob 1 C2049 OB55 5 -1.049983 16.000000 - 6 obts 1 C2049 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2049 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2049 OB22 8 -1.049983 16.000000 - 9 obts 1 C2049 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2049 OB14 10 -1.049983 16.000000 - 11 obts 1 C2049 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2049 OB85 12 -1.049983 16.000000 - 13 ob 1 C2049 OB78 13 -1.049983 16.000000 - 14 ob 1 C2049 OB58 14 -1.049983 16.000000 - 15 obts 1 C2049 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2049 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2049 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2049 OB12 18 -1.049983 16.000000 - 19 obts 1 C2049 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2049 OB21 20 -1.049983 16.000000 - 21 st 1 C2049 ST1 21 2.100000 28.090000 - 22 st 1 C2049 ST4 22 2.100000 28.090000 - 23 st 1 C2049 ST7 23 2.100000 28.090000 - 24 st 1 C2049 ST8 24 2.100000 28.090000 - 25 st 1 C2049 ST5 25 2.100000 28.090000 - 26 at 1 C2049 AT6 26 1.575000 26.980000 - 27 fet 1 C2049 FET3 27 1.575000 55.850000 - 28 st 1 C2049 ST2 28 2.100000 28.090000 - 29 ho 1 C2049 HO3 29 0.425000 1.008000 - 30 ho 1 C2049 HO4 30 0.425000 1.008000 - 31 ho 1 C2049 HO2 31 0.425000 1.008000 - 32 ho 1 C2049 HO1 32 0.425000 1.008000 - 33 oh 1 C2049 OH3 33 -0.949985 16.000000 - 34 oh 1 C2049 OH4 34 -0.949985 16.000000 - 35 oh 1 C2049 OH2 35 -0.949985 16.000000 - 36 oh 1 C2049 OH1 36 -0.949985 16.000000 - 37 ao 1 C2049 AO4 37 1.575000 26.980000 - 38 ao 1 C2049 AO3 38 1.575000 26.980000 - 39 ao 1 C2049 AO1 39 1.575000 26.980000 - 40 ao 1 C2049 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2050.gro b/package/ClayCode/data/data/UCS/CD21/C2050.gro deleted file mode 100644 index bee729c0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2050.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2050 - 40 - 1C2050 OB11 1 0.317 0.847 0.506 - 1C2050 OB44 2 -0.155 0.225 0.507 - 1C2050 OB77 3 -0.053 0.400 0.294 - 1C2050OBT88 4 -0.097 0.125 0.294 - 1C2050 OB55 5 0.202 0.848 0.294 - 1C2050OBT66 6 0.164 0.574 0.294 - 1C2050 OB33 7 0.062 0.399 0.506 - 1C2050 OB22 8 0.106 0.673 0.507 - 1C2050 OB34 9 -0.031 0.293 0.730 - 1C2050 OB14 10 0.316 0.988 0.729 - 1C2050 OB43 11 0.229 0.342 0.706 - 1C2050OBT85 12 -0.221 0.057 0.070 - 1C2050OBT78 13 -0.052 0.259 0.071 - 1C2050OBT58 14 0.035 0.008 0.095 - 1C2050OBT67 15 0.040 0.505 0.070 - 1C2050OBT56 16 0.209 0.707 0.071 - 1C2050OBT76 17 0.296 0.457 0.095 - 1C2050 OB12 18 0.229 0.742 0.730 - 1C2050 OB23 19 0.061 0.539 0.729 - 1C2050 OB21 20 0.490 0.790 0.706 - 1C2050 ST1 21 0.336 0.840 0.668 - 1C2050 ST4 22 -0.170 0.238 0.669 - 1C2050 ST7 23 -0.072 0.407 0.132 - 1C2050 FET8 24 -0.082 0.112 0.131 - 1C2050 ST5 25 0.183 0.856 0.132 - 1C2050 AT6 26 0.179 0.561 0.131 - 1C2050 ST3 27 0.081 0.391 0.668 - 1C2050 ST2 28 0.091 0.686 0.669 - 1C2050 HO3 29 0.084 0.120 0.595 - 1C2050 HO4 30 0.181 0.230 0.205 - 1C2050 HO2 31 0.441 0.679 0.205 - 1C2050 HO1 32 0.344 0.568 0.595 - 1C2050 OH3 33 0.101 0.122 0.499 - 1C2050 OH4 34 0.163 0.228 0.301 - 1C2050 OH2 35 0.424 0.677 0.301 - 1C2050 OH1 36 0.362 0.570 0.499 - 1C2050 AO4 37 0.260 0.101 0.400 - 1C2050 AO3 38 0.004 0.249 0.400 - 1C2050 AO1 39 0.265 0.698 0.400 - 1C2050 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2050.itp b/package/ClayCode/data/data/UCS/CD21/C2050.itp deleted file mode 100644 index 930e890f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2050.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2050 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2050 OB11 1 -1.049983 16.000000 - 2 ob 1 C2050 OB44 2 -1.049983 16.000000 - 3 ob 1 C2050 OB77 3 -1.049983 16.000000 - 4 obts 1 C2050 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2050 OB55 5 -1.049983 16.000000 - 6 obts 1 C2050 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2050 OB33 7 -1.049983 16.000000 - 8 ob 1 C2050 OB22 8 -1.049983 16.000000 - 9 ob 1 C2050 OB34 9 -1.049983 16.000000 - 10 ob 1 C2050 OB14 10 -1.049983 16.000000 - 11 ob 1 C2050 OB43 11 -1.049983 16.000000 - 12 obts 1 C2050 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2050 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2050 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2050 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2050 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2050 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2050 OB12 18 -1.049983 16.000000 - 19 ob 1 C2050 OB23 19 -1.049983 16.000000 - 20 ob 1 C2050 OB21 20 -1.049983 16.000000 - 21 st 1 C2050 ST1 21 2.100000 28.090000 - 22 st 1 C2050 ST4 22 2.100000 28.090000 - 23 st 1 C2050 ST7 23 2.100000 28.090000 - 24 fet 1 C2050 FET8 24 1.575000 55.850000 - 25 st 1 C2050 ST5 25 2.100000 28.090000 - 26 at 1 C2050 AT6 26 1.575000 26.980000 - 27 st 1 C2050 ST3 27 2.100000 28.090000 - 28 st 1 C2050 ST2 28 2.100000 28.090000 - 29 ho 1 C2050 HO3 29 0.425000 1.008000 - 30 ho 1 C2050 HO4 30 0.425000 1.008000 - 31 ho 1 C2050 HO2 31 0.425000 1.008000 - 32 ho 1 C2050 HO1 32 0.425000 1.008000 - 33 oh 1 C2050 OH3 33 -0.949985 16.000000 - 34 oh 1 C2050 OH4 34 -0.949985 16.000000 - 35 oh 1 C2050 OH2 35 -0.949985 16.000000 - 36 oh 1 C2050 OH1 36 -0.949985 16.000000 - 37 ao 1 C2050 AO4 37 1.575000 26.980000 - 38 ao 1 C2050 AO3 38 1.575000 26.980000 - 39 ao 1 C2050 AO1 39 1.575000 26.980000 - 40 ao 1 C2050 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2051.gro b/package/ClayCode/data/data/UCS/CD21/C2051.gro deleted file mode 100644 index d5f125a9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2051.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2051 - 40 - 1C2051 OB11 1 0.317 0.847 0.506 - 1C2051 OB44 2 -0.155 0.225 0.507 - 1C2051 OB77 3 -0.053 0.400 0.294 - 1C2051 OB88 4 -0.097 0.125 0.294 - 1C2051 OB55 5 0.202 0.848 0.294 - 1C2051OBT66 6 0.164 0.574 0.294 - 1C2051 OB33 7 0.062 0.399 0.506 - 1C2051 OB22 8 0.106 0.673 0.507 - 1C2051 OB34 9 -0.031 0.293 0.730 - 1C2051 OB14 10 0.316 0.988 0.729 - 1C2051 OB43 11 0.229 0.342 0.706 - 1C2051 OB85 12 -0.221 0.057 0.070 - 1C2051 OB78 13 -0.052 0.259 0.071 - 1C2051 OB58 14 0.035 0.008 0.095 - 1C2051OBT67 15 0.040 0.505 0.070 - 1C2051OBT56 16 0.209 0.707 0.071 - 1C2051OBT76 17 0.296 0.457 0.095 - 1C2051 OB12 18 0.229 0.742 0.730 - 1C2051 OB23 19 0.061 0.539 0.729 - 1C2051 OB21 20 0.490 0.790 0.706 - 1C2051 ST1 21 0.336 0.840 0.668 - 1C2051 ST4 22 -0.170 0.238 0.669 - 1C2051 ST7 23 -0.072 0.407 0.132 - 1C2051 ST8 24 -0.082 0.112 0.131 - 1C2051 ST5 25 0.183 0.856 0.132 - 1C2051 AT6 26 0.179 0.561 0.131 - 1C2051 ST3 27 0.081 0.391 0.668 - 1C2051 ST2 28 0.091 0.686 0.669 - 1C2051 HO3 29 0.084 0.120 0.595 - 1C2051 HO4 30 0.181 0.230 0.205 - 1C2051 HO2 31 0.441 0.679 0.205 - 1C2051 HO1 32 0.344 0.568 0.595 - 1C2051 OH3 33 0.101 0.122 0.499 - 1C2051 OH4 34 0.163 0.228 0.301 - 1C2051 OH2 35 0.424 0.677 0.301 - 1C2051 OH1 36 0.362 0.570 0.499 - 1C2051 AO4 37 0.260 0.101 0.400 - 1C2051 FEO3 38 0.004 0.249 0.400 - 1C2051 AO1 39 0.265 0.698 0.400 - 1C2051 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2051.itp b/package/ClayCode/data/data/UCS/CD21/C2051.itp deleted file mode 100644 index 712b0e41..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2051.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2051 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2051 OB11 1 -1.049992 16.000000 - 2 ob 1 C2051 OB44 2 -1.049992 16.000000 - 3 ob 1 C2051 OB77 3 -1.049992 16.000000 - 4 ob 1 C2051 OB88 4 -1.049992 16.000000 - 5 ob 1 C2051 OB55 5 -1.049992 16.000000 - 6 obts 1 C2051 OBT66 6 -1.168792 16.000000 - 7 ob 1 C2051 OB33 7 -1.049992 16.000000 - 8 ob 1 C2051 OB22 8 -1.049992 16.000000 - 9 ob 1 C2051 OB34 9 -1.049992 16.000000 - 10 ob 1 C2051 OB14 10 -1.049992 16.000000 - 11 ob 1 C2051 OB43 11 -1.049992 16.000000 - 12 ob 1 C2051 OB85 12 -1.049992 16.000000 - 13 ob 1 C2051 OB78 13 -1.049992 16.000000 - 14 ob 1 C2051 OB58 14 -1.049992 16.000000 - 15 obts 1 C2051 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2051 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2051 OBT76 17 -1.168792 16.000000 - 18 ob 1 C2051 OB12 18 -1.049992 16.000000 - 19 ob 1 C2051 OB23 19 -1.049992 16.000000 - 20 ob 1 C2051 OB21 20 -1.049992 16.000000 - 21 st 1 C2051 ST1 21 2.100000 28.090000 - 22 st 1 C2051 ST4 22 2.100000 28.090000 - 23 st 1 C2051 ST7 23 2.100000 28.090000 - 24 st 1 C2051 ST8 24 2.100000 28.090000 - 25 st 1 C2051 ST5 25 2.100000 28.090000 - 26 at 1 C2051 AT6 26 1.575000 26.980000 - 27 st 1 C2051 ST3 27 2.100000 28.090000 - 28 st 1 C2051 ST2 28 2.100000 28.090000 - 29 ho 1 C2051 HO3 29 0.425000 1.008000 - 30 ho 1 C2051 HO4 30 0.425000 1.008000 - 31 ho 1 C2051 HO2 31 0.425000 1.008000 - 32 ho 1 C2051 HO1 32 0.425000 1.008000 - 33 oh 1 C2051 OH3 33 -0.949990 16.000000 - 34 oh 1 C2051 OH4 34 -0.949990 16.000000 - 35 oh 1 C2051 OH2 35 -0.949990 16.000000 - 36 oh 1 C2051 OH1 36 -0.949990 16.000000 - 37 ao 1 C2051 AO4 37 1.575000 26.980000 - 38 feo 1 C2051 FEO3 38 1.575000 55.850000 - 39 ao 1 C2051 AO1 39 1.575000 26.980000 - 40 ao 1 C2051 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2052.gro b/package/ClayCode/data/data/UCS/CD21/C2052.gro deleted file mode 100644 index 0929dcc7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2052.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2052 - 40 - 1C2052 OB11 1 0.317 0.847 0.506 - 1C2052 OB44 2 -0.155 0.225 0.507 - 1C2052 OB77 3 -0.053 0.400 0.294 - 1C2052 OB88 4 -0.097 0.125 0.294 - 1C2052 OB55 5 0.202 0.848 0.294 - 1C2052OBT66 6 0.164 0.574 0.294 - 1C2052 OB33 7 0.062 0.399 0.506 - 1C2052 OB22 8 0.106 0.673 0.507 - 1C2052 OB34 9 -0.031 0.293 0.730 - 1C2052 OB14 10 0.316 0.988 0.729 - 1C2052 OB43 11 0.229 0.342 0.706 - 1C2052 OB85 12 -0.221 0.057 0.070 - 1C2052 OB78 13 -0.052 0.259 0.071 - 1C2052 OB58 14 0.035 0.008 0.095 - 1C2052OBT67 15 0.040 0.505 0.070 - 1C2052OBT56 16 0.209 0.707 0.071 - 1C2052OBT76 17 0.296 0.457 0.095 - 1C2052 OB12 18 0.229 0.742 0.730 - 1C2052 OB23 19 0.061 0.539 0.729 - 1C2052 OB21 20 0.490 0.790 0.706 - 1C2052 ST1 21 0.336 0.840 0.668 - 1C2052 ST4 22 -0.170 0.238 0.669 - 1C2052 ST7 23 -0.072 0.407 0.132 - 1C2052 ST8 24 -0.082 0.112 0.131 - 1C2052 ST5 25 0.183 0.856 0.132 - 1C2052 AT6 26 0.179 0.561 0.131 - 1C2052 ST3 27 0.081 0.391 0.668 - 1C2052 ST2 28 0.091 0.686 0.669 - 1C2052 HO3 29 0.084 0.120 0.595 - 1C2052 HO4 30 0.181 0.230 0.205 - 1C2052 HO2 31 0.441 0.679 0.205 - 1C2052 HO1 32 0.344 0.568 0.595 - 1C2052 OH3 33 0.101 0.122 0.499 - 1C2052 OH4 34 0.163 0.228 0.301 - 1C2052 OH2 35 0.424 0.677 0.301 - 1C2052 OH1 36 0.362 0.570 0.499 - 1C2052 AO4 37 0.260 0.101 0.400 - 1C2052 AO3 38 0.004 0.249 0.400 - 1C2052 FEO1 39 0.265 0.698 0.400 - 1C2052 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2052.itp b/package/ClayCode/data/data/UCS/CD21/C2052.itp deleted file mode 100644 index 4915503e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2052.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2052 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2052 OB11 1 -1.049992 16.000000 - 2 ob 1 C2052 OB44 2 -1.049992 16.000000 - 3 ob 1 C2052 OB77 3 -1.049992 16.000000 - 4 ob 1 C2052 OB88 4 -1.049992 16.000000 - 5 ob 1 C2052 OB55 5 -1.049992 16.000000 - 6 obts 1 C2052 OBT66 6 -1.168792 16.000000 - 7 ob 1 C2052 OB33 7 -1.049992 16.000000 - 8 ob 1 C2052 OB22 8 -1.049992 16.000000 - 9 ob 1 C2052 OB34 9 -1.049992 16.000000 - 10 ob 1 C2052 OB14 10 -1.049992 16.000000 - 11 ob 1 C2052 OB43 11 -1.049992 16.000000 - 12 ob 1 C2052 OB85 12 -1.049992 16.000000 - 13 ob 1 C2052 OB78 13 -1.049992 16.000000 - 14 ob 1 C2052 OB58 14 -1.049992 16.000000 - 15 obts 1 C2052 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2052 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2052 OBT76 17 -1.168792 16.000000 - 18 ob 1 C2052 OB12 18 -1.049992 16.000000 - 19 ob 1 C2052 OB23 19 -1.049992 16.000000 - 20 ob 1 C2052 OB21 20 -1.049992 16.000000 - 21 st 1 C2052 ST1 21 2.100000 28.090000 - 22 st 1 C2052 ST4 22 2.100000 28.090000 - 23 st 1 C2052 ST7 23 2.100000 28.090000 - 24 st 1 C2052 ST8 24 2.100000 28.090000 - 25 st 1 C2052 ST5 25 2.100000 28.090000 - 26 at 1 C2052 AT6 26 1.575000 26.980000 - 27 st 1 C2052 ST3 27 2.100000 28.090000 - 28 st 1 C2052 ST2 28 2.100000 28.090000 - 29 ho 1 C2052 HO3 29 0.425000 1.008000 - 30 ho 1 C2052 HO4 30 0.425000 1.008000 - 31 ho 1 C2052 HO2 31 0.425000 1.008000 - 32 ho 1 C2052 HO1 32 0.425000 1.008000 - 33 oh 1 C2052 OH3 33 -0.949990 16.000000 - 34 oh 1 C2052 OH4 34 -0.949990 16.000000 - 35 oh 1 C2052 OH2 35 -0.949990 16.000000 - 36 oh 1 C2052 OH1 36 -0.949990 16.000000 - 37 ao 1 C2052 AO4 37 1.575000 26.980000 - 38 ao 1 C2052 AO3 38 1.575000 26.980000 - 39 feo 1 C2052 FEO1 39 1.575000 55.850000 - 40 ao 1 C2052 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2053.gro b/package/ClayCode/data/data/UCS/CD21/C2053.gro deleted file mode 100644 index 792ce9cf..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2053.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2053 - 40 - 1C2053 OB11 1 0.317 0.847 0.506 - 1C2053OBO44 2 -0.155 0.225 0.507 - 1C2053OBO77 3 -0.053 0.400 0.294 - 1C2053OBO88 4 -0.097 0.125 0.294 - 1C2053 OB55 5 0.202 0.848 0.294 - 1C2053OBT66 6 0.164 0.574 0.294 - 1C2053OBO33 7 0.062 0.399 0.506 - 1C2053 OB22 8 0.106 0.673 0.507 - 1C2053 OB34 9 -0.031 0.293 0.730 - 1C2053 OB14 10 0.316 0.988 0.729 - 1C2053 OB43 11 0.229 0.342 0.706 - 1C2053 OB85 12 -0.221 0.057 0.070 - 1C2053 OB78 13 -0.052 0.259 0.071 - 1C2053 OB58 14 0.035 0.008 0.095 - 1C2053OBT67 15 0.040 0.505 0.070 - 1C2053OBT56 16 0.209 0.707 0.071 - 1C2053OBT76 17 0.296 0.457 0.095 - 1C2053 OB12 18 0.229 0.742 0.730 - 1C2053 OB23 19 0.061 0.539 0.729 - 1C2053 OB21 20 0.490 0.790 0.706 - 1C2053 ST1 21 0.336 0.840 0.668 - 1C2053 ST4 22 -0.170 0.238 0.669 - 1C2053 ST7 23 -0.072 0.407 0.132 - 1C2053 ST8 24 -0.082 0.112 0.131 - 1C2053 ST5 25 0.183 0.856 0.132 - 1C2053 AT6 26 0.179 0.561 0.131 - 1C2053 ST3 27 0.081 0.391 0.668 - 1C2053 ST2 28 0.091 0.686 0.669 - 1C2053 HO3 29 0.084 0.120 0.595 - 1C2053 HO4 30 0.181 0.230 0.205 - 1C2053 HO2 31 0.441 0.679 0.205 - 1C2053 HO1 32 0.344 0.568 0.595 - 1C2053 OHS3 33 0.101 0.122 0.499 - 1C2053 OHS4 34 0.163 0.228 0.301 - 1C2053 OH2 35 0.424 0.677 0.301 - 1C2053 OH1 36 0.362 0.570 0.499 - 1C2053 AO4 37 0.260 0.101 0.400 - 1C2053 FE23 38 0.004 0.249 0.400 - 1C2053 AO1 39 0.265 0.698 0.400 - 1C2053 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2053.itp b/package/ClayCode/data/data/UCS/CD21/C2053.itp deleted file mode 100644 index 39f7483d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2053.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2053 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2053 OB11 1 -1.050000 16.000000 - 2 obos 1 C2053 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2053 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2053 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2053 OB55 5 -1.050000 16.000000 - 6 obts 1 C2053 OBT66 6 -1.168800 16.000000 - 7 obos 1 C2053 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2053 OB22 8 -1.050000 16.000000 - 9 ob 1 C2053 OB34 9 -1.050000 16.000000 - 10 ob 1 C2053 OB14 10 -1.050000 16.000000 - 11 ob 1 C2053 OB43 11 -1.050000 16.000000 - 12 ob 1 C2053 OB85 12 -1.050000 16.000000 - 13 ob 1 C2053 OB78 13 -1.050000 16.000000 - 14 ob 1 C2053 OB58 14 -1.050000 16.000000 - 15 obts 1 C2053 OBT67 15 -1.168800 16.000000 - 16 obts 1 C2053 OBT56 16 -1.168800 16.000000 - 17 obts 1 C2053 OBT76 17 -1.168800 16.000000 - 18 ob 1 C2053 OB12 18 -1.050000 16.000000 - 19 ob 1 C2053 OB23 19 -1.050000 16.000000 - 20 ob 1 C2053 OB21 20 -1.050000 16.000000 - 21 st 1 C2053 ST1 21 2.100000 28.090000 - 22 st 1 C2053 ST4 22 2.100000 28.090000 - 23 st 1 C2053 ST7 23 2.100000 28.090000 - 24 st 1 C2053 ST8 24 2.100000 28.090000 - 25 st 1 C2053 ST5 25 2.100000 28.090000 - 26 at 1 C2053 AT6 26 1.575000 26.980000 - 27 st 1 C2053 ST3 27 2.100000 28.090000 - 28 st 1 C2053 ST2 28 2.100000 28.090000 - 29 ho 1 C2053 HO3 29 0.425000 1.008000 - 30 ho 1 C2053 HO4 30 0.425000 1.008000 - 31 ho 1 C2053 HO2 31 0.425000 1.008000 - 32 ho 1 C2053 HO1 32 0.425000 1.008000 - 33 ohs 1 C2053 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2053 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2053 OH2 35 -0.950000 16.000000 - 36 oh 1 C2053 OH1 36 -0.950000 16.000000 - 37 ao 1 C2053 AO4 37 1.575000 26.980000 - 38 fe2 1 C2053 FE23 38 1.360000 55.850000 - 39 ao 1 C2053 AO1 39 1.575000 26.980000 - 40 ao 1 C2053 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2054.gro b/package/ClayCode/data/data/UCS/CD21/C2054.gro deleted file mode 100644 index f460a958..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2054.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2054 - 40 - 1C2054OBO11 1 0.317 0.847 0.506 - 1C2054 OB44 2 -0.155 0.225 0.507 - 1C2054 OB77 3 -0.053 0.400 0.294 - 1C2054 OB88 4 -0.097 0.125 0.294 - 1C2054OBO55 5 0.202 0.848 0.294 - 1C2054OBT66 6 0.164 0.574 0.294 - 1C2054 OB33 7 0.062 0.399 0.506 - 1C2054OBO22 8 0.106 0.673 0.507 - 1C2054 OB34 9 -0.031 0.293 0.730 - 1C2054 OB14 10 0.316 0.988 0.729 - 1C2054 OB43 11 0.229 0.342 0.706 - 1C2054 OB85 12 -0.221 0.057 0.070 - 1C2054 OB78 13 -0.052 0.259 0.071 - 1C2054 OB58 14 0.035 0.008 0.095 - 1C2054OBT67 15 0.040 0.505 0.070 - 1C2054OBT56 16 0.209 0.707 0.071 - 1C2054OBT76 17 0.296 0.457 0.095 - 1C2054 OB12 18 0.229 0.742 0.730 - 1C2054 OB23 19 0.061 0.539 0.729 - 1C2054 OB21 20 0.490 0.790 0.706 - 1C2054 ST1 21 0.336 0.840 0.668 - 1C2054 ST4 22 -0.170 0.238 0.669 - 1C2054 ST7 23 -0.072 0.407 0.132 - 1C2054 ST8 24 -0.082 0.112 0.131 - 1C2054 ST5 25 0.183 0.856 0.132 - 1C2054 AT6 26 0.179 0.561 0.131 - 1C2054 ST3 27 0.081 0.391 0.668 - 1C2054 ST2 28 0.091 0.686 0.669 - 1C2054 HO3 29 0.084 0.120 0.595 - 1C2054 HO4 30 0.181 0.230 0.205 - 1C2054 HO2 31 0.441 0.679 0.205 - 1C2054 HO1 32 0.344 0.568 0.595 - 1C2054 OH3 33 0.101 0.122 0.499 - 1C2054 OH4 34 0.163 0.228 0.301 - 1C2054 OHS2 35 0.424 0.677 0.301 - 1C2054 OHS1 36 0.362 0.570 0.499 - 1C2054 AO4 37 0.260 0.101 0.400 - 1C2054 AO3 38 0.004 0.249 0.400 - 1C2054 FE21 39 0.265 0.698 0.400 - 1C2054 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2054.itp b/package/ClayCode/data/data/UCS/CD21/C2054.itp deleted file mode 100644 index fcb992c8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2054.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2054 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2054 OBO11 1 -1.186250 16.000000 - 2 ob 1 C2054 OB44 2 -1.055450 16.000000 - 3 ob 1 C2054 OB77 3 -1.055450 16.000000 - 4 ob 1 C2054 OB88 4 -1.055450 16.000000 - 5 obos 1 C2054 OBO55 5 -1.186250 16.000000 - 6 obts 1 C2054 OBT66 6 -1.174250 16.000000 - 7 ob 1 C2054 OB33 7 -1.055450 16.000000 - 8 obos 1 C2054 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2054 OB34 9 -1.055450 16.000000 - 10 ob 1 C2054 OB14 10 -1.055450 16.000000 - 11 ob 1 C2054 OB43 11 -1.055450 16.000000 - 12 ob 1 C2054 OB85 12 -1.055450 16.000000 - 13 ob 1 C2054 OB78 13 -1.055450 16.000000 - 14 ob 1 C2054 OB58 14 -1.055450 16.000000 - 15 obts 1 C2054 OBT67 15 -1.174250 16.000000 - 16 obts 1 C2054 OBT56 16 -1.174250 16.000000 - 17 obts 1 C2054 OBT76 17 -1.174250 16.000000 - 18 ob 1 C2054 OB12 18 -1.055450 16.000000 - 19 ob 1 C2054 OB23 19 -1.055450 16.000000 - 20 ob 1 C2054 OB21 20 -1.055450 16.000000 - 21 st 1 C2054 ST1 21 2.100000 28.090000 - 22 st 1 C2054 ST4 22 2.100000 28.090000 - 23 st 1 C2054 ST7 23 2.100000 28.090000 - 24 st 1 C2054 ST8 24 2.100000 28.090000 - 25 st 1 C2054 ST5 25 2.100000 28.090000 - 26 at 1 C2054 AT6 26 1.575000 26.980000 - 27 st 1 C2054 ST3 27 2.100000 28.090000 - 28 st 1 C2054 ST2 28 2.100000 28.090000 - 29 ho 1 C2054 HO3 29 0.425000 1.008000 - 30 ho 1 C2054 HO4 30 0.425000 1.008000 - 31 ho 1 C2054 HO2 31 0.425000 1.008000 - 32 ho 1 C2054 HO1 32 0.425000 1.008000 - 33 oh 1 C2054 OH3 33 -0.955450 16.000000 - 34 oh 1 C2054 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2054 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2054 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2054 AO4 37 1.575000 26.980000 - 38 ao 1 C2054 AO3 38 1.575000 26.980000 - 39 fe2 1 C2054 FE21 39 1.360000 55.850000 - 40 ao 1 C2054 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2055.gro b/package/ClayCode/data/data/UCS/CD21/C2055.gro deleted file mode 100644 index 71e5da99..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2055.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2055 - 40 - 1C2055 OB11 1 0.317 0.847 0.506 - 1C2055OBO44 2 -0.155 0.225 0.507 - 1C2055OBO77 3 -0.053 0.400 0.294 - 1C2055OBO88 4 -0.097 0.125 0.294 - 1C2055 OB55 5 0.202 0.848 0.294 - 1C2055OBT66 6 0.164 0.574 0.294 - 1C2055OBO33 7 0.062 0.399 0.506 - 1C2055 OB22 8 0.106 0.673 0.507 - 1C2055 OB34 9 -0.031 0.293 0.730 - 1C2055 OB14 10 0.316 0.988 0.729 - 1C2055 OB43 11 0.229 0.342 0.706 - 1C2055 OB85 12 -0.221 0.057 0.070 - 1C2055 OB78 13 -0.052 0.259 0.071 - 1C2055 OB58 14 0.035 0.008 0.095 - 1C2055OBT67 15 0.040 0.505 0.070 - 1C2055OBT56 16 0.209 0.707 0.071 - 1C2055OBT76 17 0.296 0.457 0.095 - 1C2055 OB12 18 0.229 0.742 0.730 - 1C2055 OB23 19 0.061 0.539 0.729 - 1C2055 OB21 20 0.490 0.790 0.706 - 1C2055 ST1 21 0.336 0.840 0.668 - 1C2055 ST4 22 -0.170 0.238 0.669 - 1C2055 ST7 23 -0.072 0.407 0.132 - 1C2055 ST8 24 -0.082 0.112 0.131 - 1C2055 ST5 25 0.183 0.856 0.132 - 1C2055 AT6 26 0.179 0.561 0.131 - 1C2055 ST3 27 0.081 0.391 0.668 - 1C2055 ST2 28 0.091 0.686 0.669 - 1C2055 HO3 29 0.084 0.120 0.595 - 1C2055 HO4 30 0.181 0.230 0.205 - 1C2055 HO2 31 0.441 0.679 0.205 - 1C2055 HO1 32 0.344 0.568 0.595 - 1C2055 OHS3 33 0.101 0.122 0.499 - 1C2055 OHS4 34 0.163 0.228 0.301 - 1C2055 OH2 35 0.424 0.677 0.301 - 1C2055 OH1 36 0.362 0.570 0.499 - 1C2055 AO4 37 0.260 0.101 0.400 - 1C2055 MGO3 38 0.004 0.249 0.400 - 1C2055 AO1 39 0.265 0.698 0.400 - 1C2055 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2055.itp b/package/ClayCode/data/data/UCS/CD21/C2055.itp deleted file mode 100644 index 15d15ea0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2055.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2055 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2055 OB11 1 -1.050000 16.000000 - 2 obos 1 C2055 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2055 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2055 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2055 OB55 5 -1.050000 16.000000 - 6 obts 1 C2055 OBT66 6 -1.168800 16.000000 - 7 obos 1 C2055 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2055 OB22 8 -1.050000 16.000000 - 9 ob 1 C2055 OB34 9 -1.050000 16.000000 - 10 ob 1 C2055 OB14 10 -1.050000 16.000000 - 11 ob 1 C2055 OB43 11 -1.050000 16.000000 - 12 ob 1 C2055 OB85 12 -1.050000 16.000000 - 13 ob 1 C2055 OB78 13 -1.050000 16.000000 - 14 ob 1 C2055 OB58 14 -1.050000 16.000000 - 15 obts 1 C2055 OBT67 15 -1.168800 16.000000 - 16 obts 1 C2055 OBT56 16 -1.168800 16.000000 - 17 obts 1 C2055 OBT76 17 -1.168800 16.000000 - 18 ob 1 C2055 OB12 18 -1.050000 16.000000 - 19 ob 1 C2055 OB23 19 -1.050000 16.000000 - 20 ob 1 C2055 OB21 20 -1.050000 16.000000 - 21 st 1 C2055 ST1 21 2.100000 28.090000 - 22 st 1 C2055 ST4 22 2.100000 28.090000 - 23 st 1 C2055 ST7 23 2.100000 28.090000 - 24 st 1 C2055 ST8 24 2.100000 28.090000 - 25 st 1 C2055 ST5 25 2.100000 28.090000 - 26 at 1 C2055 AT6 26 1.575000 26.980000 - 27 st 1 C2055 ST3 27 2.100000 28.090000 - 28 st 1 C2055 ST2 28 2.100000 28.090000 - 29 ho 1 C2055 HO3 29 0.425000 1.008000 - 30 ho 1 C2055 HO4 30 0.425000 1.008000 - 31 ho 1 C2055 HO2 31 0.425000 1.008000 - 32 ho 1 C2055 HO1 32 0.425000 1.008000 - 33 ohs 1 C2055 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2055 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2055 OH2 35 -0.950000 16.000000 - 36 oh 1 C2055 OH1 36 -0.950000 16.000000 - 37 ao 1 C2055 AO4 37 1.575000 26.980000 - 38 mgo 1 C2055 MGO3 38 1.360000 24.310000 - 39 ao 1 C2055 AO1 39 1.575000 26.980000 - 40 ao 1 C2055 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2056.gro b/package/ClayCode/data/data/UCS/CD21/C2056.gro deleted file mode 100644 index cab84c15..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2056.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2056 - 40 - 1C2056OBO11 1 0.317 0.847 0.506 - 1C2056 OB44 2 -0.155 0.225 0.507 - 1C2056 OB77 3 -0.053 0.400 0.294 - 1C2056 OB88 4 -0.097 0.125 0.294 - 1C2056OBO55 5 0.202 0.848 0.294 - 1C2056OBT66 6 0.164 0.574 0.294 - 1C2056 OB33 7 0.062 0.399 0.506 - 1C2056OBO22 8 0.106 0.673 0.507 - 1C2056 OB34 9 -0.031 0.293 0.730 - 1C2056 OB14 10 0.316 0.988 0.729 - 1C2056 OB43 11 0.229 0.342 0.706 - 1C2056 OB85 12 -0.221 0.057 0.070 - 1C2056 OB78 13 -0.052 0.259 0.071 - 1C2056 OB58 14 0.035 0.008 0.095 - 1C2056OBT67 15 0.040 0.505 0.070 - 1C2056OBT56 16 0.209 0.707 0.071 - 1C2056OBT76 17 0.296 0.457 0.095 - 1C2056 OB12 18 0.229 0.742 0.730 - 1C2056 OB23 19 0.061 0.539 0.729 - 1C2056 OB21 20 0.490 0.790 0.706 - 1C2056 ST1 21 0.336 0.840 0.668 - 1C2056 ST4 22 -0.170 0.238 0.669 - 1C2056 ST7 23 -0.072 0.407 0.132 - 1C2056 ST8 24 -0.082 0.112 0.131 - 1C2056 ST5 25 0.183 0.856 0.132 - 1C2056 AT6 26 0.179 0.561 0.131 - 1C2056 ST3 27 0.081 0.391 0.668 - 1C2056 ST2 28 0.091 0.686 0.669 - 1C2056 HO3 29 0.084 0.120 0.595 - 1C2056 HO4 30 0.181 0.230 0.205 - 1C2056 HO2 31 0.441 0.679 0.205 - 1C2056 HO1 32 0.344 0.568 0.595 - 1C2056 OH3 33 0.101 0.122 0.499 - 1C2056 OH4 34 0.163 0.228 0.301 - 1C2056 OHS2 35 0.424 0.677 0.301 - 1C2056 OHS1 36 0.362 0.570 0.499 - 1C2056 AO4 37 0.260 0.101 0.400 - 1C2056 AO3 38 0.004 0.249 0.400 - 1C2056 MGO1 39 0.265 0.698 0.400 - 1C2056 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2056.itp b/package/ClayCode/data/data/UCS/CD21/C2056.itp deleted file mode 100644 index 2ba621ae..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2056.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2056 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2056 OBO11 1 -1.186250 16.000000 - 2 ob 1 C2056 OB44 2 -1.055450 16.000000 - 3 ob 1 C2056 OB77 3 -1.055450 16.000000 - 4 ob 1 C2056 OB88 4 -1.055450 16.000000 - 5 obos 1 C2056 OBO55 5 -1.186250 16.000000 - 6 obts 1 C2056 OBT66 6 -1.174250 16.000000 - 7 ob 1 C2056 OB33 7 -1.055450 16.000000 - 8 obos 1 C2056 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2056 OB34 9 -1.055450 16.000000 - 10 ob 1 C2056 OB14 10 -1.055450 16.000000 - 11 ob 1 C2056 OB43 11 -1.055450 16.000000 - 12 ob 1 C2056 OB85 12 -1.055450 16.000000 - 13 ob 1 C2056 OB78 13 -1.055450 16.000000 - 14 ob 1 C2056 OB58 14 -1.055450 16.000000 - 15 obts 1 C2056 OBT67 15 -1.174250 16.000000 - 16 obts 1 C2056 OBT56 16 -1.174250 16.000000 - 17 obts 1 C2056 OBT76 17 -1.174250 16.000000 - 18 ob 1 C2056 OB12 18 -1.055450 16.000000 - 19 ob 1 C2056 OB23 19 -1.055450 16.000000 - 20 ob 1 C2056 OB21 20 -1.055450 16.000000 - 21 st 1 C2056 ST1 21 2.100000 28.090000 - 22 st 1 C2056 ST4 22 2.100000 28.090000 - 23 st 1 C2056 ST7 23 2.100000 28.090000 - 24 st 1 C2056 ST8 24 2.100000 28.090000 - 25 st 1 C2056 ST5 25 2.100000 28.090000 - 26 at 1 C2056 AT6 26 1.575000 26.980000 - 27 st 1 C2056 ST3 27 2.100000 28.090000 - 28 st 1 C2056 ST2 28 2.100000 28.090000 - 29 ho 1 C2056 HO3 29 0.425000 1.008000 - 30 ho 1 C2056 HO4 30 0.425000 1.008000 - 31 ho 1 C2056 HO2 31 0.425000 1.008000 - 32 ho 1 C2056 HO1 32 0.425000 1.008000 - 33 oh 1 C2056 OH3 33 -0.955450 16.000000 - 34 oh 1 C2056 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2056 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2056 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2056 AO4 37 1.575000 26.980000 - 38 ao 1 C2056 AO3 38 1.575000 26.980000 - 39 mgo 1 C2056 MGO1 39 1.360000 24.310000 - 40 ao 1 C2056 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2057.gro b/package/ClayCode/data/data/UCS/CD21/C2057.gro deleted file mode 100644 index e929e0d5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2057.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2057 - 40 - 1C2057OBT11 1 0.317 0.847 0.506 - 1C2057 OB44 2 -0.155 0.225 0.507 - 1C2057 OB77 3 -0.053 0.400 0.294 - 1C2057 OB88 4 -0.097 0.125 0.294 - 1C2057 OB55 5 0.202 0.848 0.294 - 1C2057 OB66 6 0.164 0.574 0.294 - 1C2057OBT33 7 0.062 0.399 0.506 - 1C2057 OB22 8 0.106 0.673 0.507 - 1C2057OBT34 9 -0.031 0.293 0.730 - 1C2057OBT14 10 0.316 0.988 0.729 - 1C2057OBT43 11 0.229 0.342 0.706 - 1C2057 OB85 12 -0.221 0.057 0.070 - 1C2057 OB78 13 -0.052 0.259 0.071 - 1C2057 OB58 14 0.035 0.008 0.095 - 1C2057 OB67 15 0.040 0.505 0.070 - 1C2057 OB56 16 0.209 0.707 0.071 - 1C2057 OB76 17 0.296 0.457 0.095 - 1C2057OBT12 18 0.229 0.742 0.730 - 1C2057OBT23 19 0.061 0.539 0.729 - 1C2057OBT21 20 0.490 0.790 0.706 - 1C2057 FET1 21 0.336 0.840 0.668 - 1C2057 ST4 22 -0.170 0.238 0.669 - 1C2057 ST7 23 -0.072 0.407 0.132 - 1C2057 ST8 24 -0.082 0.112 0.131 - 1C2057 ST5 25 0.183 0.856 0.132 - 1C2057 ST6 26 0.179 0.561 0.131 - 1C2057 FET3 27 0.081 0.391 0.668 - 1C2057 ST2 28 0.091 0.686 0.669 - 1C2057 HO3 29 0.084 0.120 0.595 - 1C2057 HO4 30 0.181 0.230 0.205 - 1C2057 HO2 31 0.441 0.679 0.205 - 1C2057 HO1 32 0.344 0.568 0.595 - 1C2057 OH3 33 0.101 0.122 0.499 - 1C2057 OH4 34 0.163 0.228 0.301 - 1C2057 OH2 35 0.424 0.677 0.301 - 1C2057 OH1 36 0.362 0.570 0.499 - 1C2057 AO4 37 0.260 0.101 0.400 - 1C2057 AO3 38 0.004 0.249 0.400 - 1C2057 AO1 39 0.265 0.698 0.400 - 1C2057 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2057.itp b/package/ClayCode/data/data/UCS/CD21/C2057.itp deleted file mode 100644 index 79de963e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2057.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2057 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2057 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2057 OB44 2 -1.049983 16.000000 - 3 ob 1 C2057 OB77 3 -1.049983 16.000000 - 4 ob 1 C2057 OB88 4 -1.049983 16.000000 - 5 ob 1 C2057 OB55 5 -1.049983 16.000000 - 6 ob 1 C2057 OB66 6 -1.049983 16.000000 - 7 obts 1 C2057 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2057 OB22 8 -1.049983 16.000000 - 9 obts 1 C2057 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2057 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2057 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2057 OB85 12 -1.049983 16.000000 - 13 ob 1 C2057 OB78 13 -1.049983 16.000000 - 14 ob 1 C2057 OB58 14 -1.049983 16.000000 - 15 ob 1 C2057 OB67 15 -1.049983 16.000000 - 16 ob 1 C2057 OB56 16 -1.049983 16.000000 - 17 ob 1 C2057 OB76 17 -1.049983 16.000000 - 18 obts 1 C2057 OBT12 18 -1.168783 16.000000 - 19 obts 1 C2057 OBT23 19 -1.168783 16.000000 - 20 obts 1 C2057 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2057 FET1 21 1.575000 55.850000 - 22 st 1 C2057 ST4 22 2.100000 28.090000 - 23 st 1 C2057 ST7 23 2.100000 28.090000 - 24 st 1 C2057 ST8 24 2.100000 28.090000 - 25 st 1 C2057 ST5 25 2.100000 28.090000 - 26 st 1 C2057 ST6 26 2.100000 28.090000 - 27 fet 1 C2057 FET3 27 1.575000 55.850000 - 28 st 1 C2057 ST2 28 2.100000 28.090000 - 29 ho 1 C2057 HO3 29 0.425000 1.008000 - 30 ho 1 C2057 HO4 30 0.425000 1.008000 - 31 ho 1 C2057 HO2 31 0.425000 1.008000 - 32 ho 1 C2057 HO1 32 0.425000 1.008000 - 33 oh 1 C2057 OH3 33 -0.949985 16.000000 - 34 oh 1 C2057 OH4 34 -0.949985 16.000000 - 35 oh 1 C2057 OH2 35 -0.949985 16.000000 - 36 oh 1 C2057 OH1 36 -0.949985 16.000000 - 37 ao 1 C2057 AO4 37 1.575000 26.980000 - 38 ao 1 C2057 AO3 38 1.575000 26.980000 - 39 ao 1 C2057 AO1 39 1.575000 26.980000 - 40 ao 1 C2057 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2058.gro b/package/ClayCode/data/data/UCS/CD21/C2058.gro deleted file mode 100644 index 2a664e57..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2058.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2058 - 40 - 1C2058OBT11 1 0.317 0.847 0.506 - 1C2058 OB44 2 -0.155 0.225 0.507 - 1C2058 OB77 3 -0.053 0.400 0.294 - 1C2058OBT88 4 -0.097 0.125 0.294 - 1C2058 OB55 5 0.202 0.848 0.294 - 1C2058 OB66 6 0.164 0.574 0.294 - 1C2058 OB33 7 0.062 0.399 0.506 - 1C2058 OB22 8 0.106 0.673 0.507 - 1C2058 OB34 9 -0.031 0.293 0.730 - 1C2058OBT14 10 0.316 0.988 0.729 - 1C2058 OB43 11 0.229 0.342 0.706 - 1C2058OBT85 12 -0.221 0.057 0.070 - 1C2058OBT78 13 -0.052 0.259 0.071 - 1C2058OBT58 14 0.035 0.008 0.095 - 1C2058 OB67 15 0.040 0.505 0.070 - 1C2058 OB56 16 0.209 0.707 0.071 - 1C2058 OB76 17 0.296 0.457 0.095 - 1C2058OBT12 18 0.229 0.742 0.730 - 1C2058 OB23 19 0.061 0.539 0.729 - 1C2058OBT21 20 0.490 0.790 0.706 - 1C2058 FET1 21 0.336 0.840 0.668 - 1C2058 ST4 22 -0.170 0.238 0.669 - 1C2058 ST7 23 -0.072 0.407 0.132 - 1C2058 FET8 24 -0.082 0.112 0.131 - 1C2058 ST5 25 0.183 0.856 0.132 - 1C2058 ST6 26 0.179 0.561 0.131 - 1C2058 ST3 27 0.081 0.391 0.668 - 1C2058 ST2 28 0.091 0.686 0.669 - 1C2058 HO3 29 0.084 0.120 0.595 - 1C2058 HO4 30 0.181 0.230 0.205 - 1C2058 HO2 31 0.441 0.679 0.205 - 1C2058 HO1 32 0.344 0.568 0.595 - 1C2058 OH3 33 0.101 0.122 0.499 - 1C2058 OH4 34 0.163 0.228 0.301 - 1C2058 OH2 35 0.424 0.677 0.301 - 1C2058 OH1 36 0.362 0.570 0.499 - 1C2058 AO4 37 0.260 0.101 0.400 - 1C2058 AO3 38 0.004 0.249 0.400 - 1C2058 AO1 39 0.265 0.698 0.400 - 1C2058 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2058.itp b/package/ClayCode/data/data/UCS/CD21/C2058.itp deleted file mode 100644 index a09a82fd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2058.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2058 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2058 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2058 OB44 2 -1.049983 16.000000 - 3 ob 1 C2058 OB77 3 -1.049983 16.000000 - 4 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28.090000 - 27 st 1 C2058 ST3 27 2.100000 28.090000 - 28 st 1 C2058 ST2 28 2.100000 28.090000 - 29 ho 1 C2058 HO3 29 0.425000 1.008000 - 30 ho 1 C2058 HO4 30 0.425000 1.008000 - 31 ho 1 C2058 HO2 31 0.425000 1.008000 - 32 ho 1 C2058 HO1 32 0.425000 1.008000 - 33 oh 1 C2058 OH3 33 -0.949985 16.000000 - 34 oh 1 C2058 OH4 34 -0.949985 16.000000 - 35 oh 1 C2058 OH2 35 -0.949985 16.000000 - 36 oh 1 C2058 OH1 36 -0.949985 16.000000 - 37 ao 1 C2058 AO4 37 1.575000 26.980000 - 38 ao 1 C2058 AO3 38 1.575000 26.980000 - 39 ao 1 C2058 AO1 39 1.575000 26.980000 - 40 ao 1 C2058 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2059.gro b/package/ClayCode/data/data/UCS/CD21/C2059.gro deleted file mode 100644 index 0eb8fbdb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2059.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2059 - 40 - 1C2059OBT11 1 0.317 0.847 0.506 - 1C2059 OB44 2 -0.155 0.225 0.507 - 1C2059 OB77 3 -0.053 0.400 0.294 - 1C2059 OB88 4 -0.097 0.125 0.294 - 1C2059 OB55 5 0.202 0.848 0.294 - 1C2059OBT66 6 0.164 0.574 0.294 - 1C2059 OB33 7 0.062 0.399 0.506 - 1C2059 OB22 8 0.106 0.673 0.507 - 1C2059 OB34 9 -0.031 0.293 0.730 - 1C2059OBT14 10 0.316 0.988 0.729 - 1C2059 OB43 11 0.229 0.342 0.706 - 1C2059 OB85 12 -0.221 0.057 0.070 - 1C2059 OB78 13 -0.052 0.259 0.071 - 1C2059 OB58 14 0.035 0.008 0.095 - 1C2059OBT67 15 0.040 0.505 0.070 - 1C2059OBT56 16 0.209 0.707 0.071 - 1C2059OBT76 17 0.296 0.457 0.095 - 1C2059OBT12 18 0.229 0.742 0.730 - 1C2059 OB23 19 0.061 0.539 0.729 - 1C2059OBT21 20 0.490 0.790 0.706 - 1C2059 FET1 21 0.336 0.840 0.668 - 1C2059 ST4 22 -0.170 0.238 0.669 - 1C2059 ST7 23 -0.072 0.407 0.132 - 1C2059 ST8 24 -0.082 0.112 0.131 - 1C2059 ST5 25 0.183 0.856 0.132 - 1C2059 FET6 26 0.179 0.561 0.131 - 1C2059 ST3 27 0.081 0.391 0.668 - 1C2059 ST2 28 0.091 0.686 0.669 - 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28 2.100000 28.090000 - 29 ho 1 C2059 HO3 29 0.425000 1.008000 - 30 ho 1 C2059 HO4 30 0.425000 1.008000 - 31 ho 1 C2059 HO2 31 0.425000 1.008000 - 32 ho 1 C2059 HO1 32 0.425000 1.008000 - 33 oh 1 C2059 OH3 33 -0.949985 16.000000 - 34 oh 1 C2059 OH4 34 -0.949985 16.000000 - 35 oh 1 C2059 OH2 35 -0.949985 16.000000 - 36 oh 1 C2059 OH1 36 -0.949985 16.000000 - 37 ao 1 C2059 AO4 37 1.575000 26.980000 - 38 ao 1 C2059 AO3 38 1.575000 26.980000 - 39 ao 1 C2059 AO1 39 1.575000 26.980000 - 40 ao 1 C2059 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2060.gro b/package/ClayCode/data/data/UCS/CD21/C2060.gro deleted file mode 100644 index 9ddf6534..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2060.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2060 - 40 - 1C2060OBT11 1 0.317 0.847 0.506 - 1C2060 OB44 2 -0.155 0.225 0.507 - 1C2060 OB77 3 -0.053 0.400 0.294 - 1C2060 OB88 4 -0.097 0.125 0.294 - 1C2060 OB55 5 0.202 0.848 0.294 - 1C2060 OB66 6 0.164 0.574 0.294 - 1C2060 OB33 7 0.062 0.399 0.506 - 1C2060 OB22 8 0.106 0.673 0.507 - 1C2060 OB34 9 -0.031 0.293 0.730 - 1C2060OBT14 10 0.316 0.988 0.729 - 1C2060 OB43 11 0.229 0.342 0.706 - 1C2060 OB85 12 -0.221 0.057 0.070 - 1C2060 OB78 13 -0.052 0.259 0.071 - 1C2060 OB58 14 0.035 0.008 0.095 - 1C2060 OB67 15 0.040 0.505 0.070 - 1C2060 OB56 16 0.209 0.707 0.071 - 1C2060 OB76 17 0.296 0.457 0.095 - 1C2060OBT12 18 0.229 0.742 0.730 - 1C2060 OB23 19 0.061 0.539 0.729 - 1C2060OBT21 20 0.490 0.790 0.706 - 1C2060 FET1 21 0.336 0.840 0.668 - 1C2060 ST4 22 -0.170 0.238 0.669 - 1C2060 ST7 23 -0.072 0.407 0.132 - 1C2060 ST8 24 -0.082 0.112 0.131 - 1C2060 ST5 25 0.183 0.856 0.132 - 1C2060 ST6 26 0.179 0.561 0.131 - 1C2060 ST3 27 0.081 0.391 0.668 - 1C2060 ST2 28 0.091 0.686 0.669 - 1C2060 HO3 29 0.084 0.120 0.595 - 1C2060 HO4 30 0.181 0.230 0.205 - 1C2060 HO2 31 0.441 0.679 0.205 - 1C2060 HO1 32 0.344 0.568 0.595 - 1C2060 OH3 33 0.101 0.122 0.499 - 1C2060 OH4 34 0.163 0.228 0.301 - 1C2060 OH2 35 0.424 0.677 0.301 - 1C2060 OH1 36 0.362 0.570 0.499 - 1C2060 AO4 37 0.260 0.101 0.400 - 1C2060 FEO3 38 0.004 0.249 0.400 - 1C2060 AO1 39 0.265 0.698 0.400 - 1C2060 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2060.itp b/package/ClayCode/data/data/UCS/CD21/C2060.itp deleted file mode 100644 index a9936eea..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2060.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2060 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2060 OBT11 1 -1.168792 16.000000 - 2 ob 1 C2060 OB44 2 -1.049992 16.000000 - 3 ob 1 C2060 OB77 3 -1.049992 16.000000 - 4 ob 1 C2060 OB88 4 -1.049992 16.000000 - 5 ob 1 C2060 OB55 5 -1.049992 16.000000 - 6 ob 1 C2060 OB66 6 -1.049992 16.000000 - 7 ob 1 C2060 OB33 7 -1.049992 16.000000 - 8 ob 1 C2060 OB22 8 -1.049992 16.000000 - 9 ob 1 C2060 OB34 9 -1.049992 16.000000 - 10 obts 1 C2060 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2060 OB43 11 -1.049992 16.000000 - 12 ob 1 C2060 OB85 12 -1.049992 16.000000 - 13 ob 1 C2060 OB78 13 -1.049992 16.000000 - 14 ob 1 C2060 OB58 14 -1.049992 16.000000 - 15 ob 1 C2060 OB67 15 -1.049992 16.000000 - 16 ob 1 C2060 OB56 16 -1.049992 16.000000 - 17 ob 1 C2060 OB76 17 -1.049992 16.000000 - 18 obts 1 C2060 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2060 OB23 19 -1.049992 16.000000 - 20 obts 1 C2060 OBT21 20 -1.168792 16.000000 - 21 fet 1 C2060 FET1 21 1.575000 55.850000 - 22 st 1 C2060 ST4 22 2.100000 28.090000 - 23 st 1 C2060 ST7 23 2.100000 28.090000 - 24 st 1 C2060 ST8 24 2.100000 28.090000 - 25 st 1 C2060 ST5 25 2.100000 28.090000 - 26 st 1 C2060 ST6 26 2.100000 28.090000 - 27 st 1 C2060 ST3 27 2.100000 28.090000 - 28 st 1 C2060 ST2 28 2.100000 28.090000 - 29 ho 1 C2060 HO3 29 0.425000 1.008000 - 30 ho 1 C2060 HO4 30 0.425000 1.008000 - 31 ho 1 C2060 HO2 31 0.425000 1.008000 - 32 ho 1 C2060 HO1 32 0.425000 1.008000 - 33 oh 1 C2060 OH3 33 -0.949990 16.000000 - 34 oh 1 C2060 OH4 34 -0.949990 16.000000 - 35 oh 1 C2060 OH2 35 -0.949990 16.000000 - 36 oh 1 C2060 OH1 36 -0.949990 16.000000 - 37 ao 1 C2060 AO4 37 1.575000 26.980000 - 38 feo 1 C2060 FEO3 38 1.575000 55.850000 - 39 ao 1 C2060 AO1 39 1.575000 26.980000 - 40 ao 1 C2060 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2061.gro b/package/ClayCode/data/data/UCS/CD21/C2061.gro deleted file mode 100644 index 18b3efc9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2061.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2061 - 40 - 1C2061OBT11 1 0.317 0.847 0.506 - 1C2061 OB44 2 -0.155 0.225 0.507 - 1C2061 OB77 3 -0.053 0.400 0.294 - 1C2061 OB88 4 -0.097 0.125 0.294 - 1C2061 OB55 5 0.202 0.848 0.294 - 1C2061 OB66 6 0.164 0.574 0.294 - 1C2061 OB33 7 0.062 0.399 0.506 - 1C2061 OB22 8 0.106 0.673 0.507 - 1C2061 OB34 9 -0.031 0.293 0.730 - 1C2061OBT14 10 0.316 0.988 0.729 - 1C2061 OB43 11 0.229 0.342 0.706 - 1C2061 OB85 12 -0.221 0.057 0.070 - 1C2061 OB78 13 -0.052 0.259 0.071 - 1C2061 OB58 14 0.035 0.008 0.095 - 1C2061 OB67 15 0.040 0.505 0.070 - 1C2061 OB56 16 0.209 0.707 0.071 - 1C2061 OB76 17 0.296 0.457 0.095 - 1C2061OBT12 18 0.229 0.742 0.730 - 1C2061 OB23 19 0.061 0.539 0.729 - 1C2061OBT21 20 0.490 0.790 0.706 - 1C2061 FET1 21 0.336 0.840 0.668 - 1C2061 ST4 22 -0.170 0.238 0.669 - 1C2061 ST7 23 -0.072 0.407 0.132 - 1C2061 ST8 24 -0.082 0.112 0.131 - 1C2061 ST5 25 0.183 0.856 0.132 - 1C2061 ST6 26 0.179 0.561 0.131 - 1C2061 ST3 27 0.081 0.391 0.668 - 1C2061 ST2 28 0.091 0.686 0.669 - 1C2061 HO3 29 0.084 0.120 0.595 - 1C2061 HO4 30 0.181 0.230 0.205 - 1C2061 HO2 31 0.441 0.679 0.205 - 1C2061 HO1 32 0.344 0.568 0.595 - 1C2061 OH3 33 0.101 0.122 0.499 - 1C2061 OH4 34 0.163 0.228 0.301 - 1C2061 OH2 35 0.424 0.677 0.301 - 1C2061 OH1 36 0.362 0.570 0.499 - 1C2061 AO4 37 0.260 0.101 0.400 - 1C2061 AO3 38 0.004 0.249 0.400 - 1C2061 FEO1 39 0.265 0.698 0.400 - 1C2061 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2061.itp b/package/ClayCode/data/data/UCS/CD21/C2061.itp deleted file mode 100644 index cb1b9ed4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2061.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2061 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2061 OBT11 1 -1.168792 16.000000 - 2 ob 1 C2061 OB44 2 -1.049992 16.000000 - 3 ob 1 C2061 OB77 3 -1.049992 16.000000 - 4 ob 1 C2061 OB88 4 -1.049992 16.000000 - 5 ob 1 C2061 OB55 5 -1.049992 16.000000 - 6 ob 1 C2061 OB66 6 -1.049992 16.000000 - 7 ob 1 C2061 OB33 7 -1.049992 16.000000 - 8 ob 1 C2061 OB22 8 -1.049992 16.000000 - 9 ob 1 C2061 OB34 9 -1.049992 16.000000 - 10 obts 1 C2061 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2061 OB43 11 -1.049992 16.000000 - 12 ob 1 C2061 OB85 12 -1.049992 16.000000 - 13 ob 1 C2061 OB78 13 -1.049992 16.000000 - 14 ob 1 C2061 OB58 14 -1.049992 16.000000 - 15 ob 1 C2061 OB67 15 -1.049992 16.000000 - 16 ob 1 C2061 OB56 16 -1.049992 16.000000 - 17 ob 1 C2061 OB76 17 -1.049992 16.000000 - 18 obts 1 C2061 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2061 OB23 19 -1.049992 16.000000 - 20 obts 1 C2061 OBT21 20 -1.168792 16.000000 - 21 fet 1 C2061 FET1 21 1.575000 55.850000 - 22 st 1 C2061 ST4 22 2.100000 28.090000 - 23 st 1 C2061 ST7 23 2.100000 28.090000 - 24 st 1 C2061 ST8 24 2.100000 28.090000 - 25 st 1 C2061 ST5 25 2.100000 28.090000 - 26 st 1 C2061 ST6 26 2.100000 28.090000 - 27 st 1 C2061 ST3 27 2.100000 28.090000 - 28 st 1 C2061 ST2 28 2.100000 28.090000 - 29 ho 1 C2061 HO3 29 0.425000 1.008000 - 30 ho 1 C2061 HO4 30 0.425000 1.008000 - 31 ho 1 C2061 HO2 31 0.425000 1.008000 - 32 ho 1 C2061 HO1 32 0.425000 1.008000 - 33 oh 1 C2061 OH3 33 -0.949990 16.000000 - 34 oh 1 C2061 OH4 34 -0.949990 16.000000 - 35 oh 1 C2061 OH2 35 -0.949990 16.000000 - 36 oh 1 C2061 OH1 36 -0.949990 16.000000 - 37 ao 1 C2061 AO4 37 1.575000 26.980000 - 38 ao 1 C2061 AO3 38 1.575000 26.980000 - 39 feo 1 C2061 FEO1 39 1.575000 55.850000 - 40 ao 1 C2061 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2062.gro b/package/ClayCode/data/data/UCS/CD21/C2062.gro deleted file mode 100644 index 0c3bb6ec..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2062.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2062 - 40 - 1C2062OBT11 1 0.317 0.847 0.506 - 1C2062OBO44 2 -0.155 0.225 0.507 - 1C2062OBO77 3 -0.053 0.400 0.294 - 1C2062OBO88 4 -0.097 0.125 0.294 - 1C2062 OB55 5 0.202 0.848 0.294 - 1C2062 OB66 6 0.164 0.574 0.294 - 1C2062OBO33 7 0.062 0.399 0.506 - 1C2062 OB22 8 0.106 0.673 0.507 - 1C2062 OB34 9 -0.031 0.293 0.730 - 1C2062OBT14 10 0.316 0.988 0.729 - 1C2062 OB43 11 0.229 0.342 0.706 - 1C2062 OB85 12 -0.221 0.057 0.070 - 1C2062 OB78 13 -0.052 0.259 0.071 - 1C2062 OB58 14 0.035 0.008 0.095 - 1C2062 OB67 15 0.040 0.505 0.070 - 1C2062 OB56 16 0.209 0.707 0.071 - 1C2062 OB76 17 0.296 0.457 0.095 - 1C2062OBT12 18 0.229 0.742 0.730 - 1C2062 OB23 19 0.061 0.539 0.729 - 1C2062OBT21 20 0.490 0.790 0.706 - 1C2062 FET1 21 0.336 0.840 0.668 - 1C2062 ST4 22 -0.170 0.238 0.669 - 1C2062 ST7 23 -0.072 0.407 0.132 - 1C2062 ST8 24 -0.082 0.112 0.131 - 1C2062 ST5 25 0.183 0.856 0.132 - 1C2062 ST6 26 0.179 0.561 0.131 - 1C2062 ST3 27 0.081 0.391 0.668 - 1C2062 ST2 28 0.091 0.686 0.669 - 1C2062 HO3 29 0.084 0.120 0.595 - 1C2062 HO4 30 0.181 0.230 0.205 - 1C2062 HO2 31 0.441 0.679 0.205 - 1C2062 HO1 32 0.344 0.568 0.595 - 1C2062 OHS3 33 0.101 0.122 0.499 - 1C2062 OHS4 34 0.163 0.228 0.301 - 1C2062 OH2 35 0.424 0.677 0.301 - 1C2062 OH1 36 0.362 0.570 0.499 - 1C2062 AO4 37 0.260 0.101 0.400 - 1C2062 FE23 38 0.004 0.249 0.400 - 1C2062 AO1 39 0.265 0.698 0.400 - 1C2062 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2062.itp b/package/ClayCode/data/data/UCS/CD21/C2062.itp deleted file mode 100644 index 90e8096b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2062.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2062 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2062 OBT11 1 -1.168800 16.000000 - 2 obos 1 C2062 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2062 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2062 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2062 OB55 5 -1.050000 16.000000 - 6 ob 1 C2062 OB66 6 -1.050000 16.000000 - 7 obos 1 C2062 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2062 OB22 8 -1.050000 16.000000 - 9 ob 1 C2062 OB34 9 -1.050000 16.000000 - 10 obts 1 C2062 OBT14 10 -1.168800 16.000000 - 11 ob 1 C2062 OB43 11 -1.050000 16.000000 - 12 ob 1 C2062 OB85 12 -1.050000 16.000000 - 13 ob 1 C2062 OB78 13 -1.050000 16.000000 - 14 ob 1 C2062 OB58 14 -1.050000 16.000000 - 15 ob 1 C2062 OB67 15 -1.050000 16.000000 - 16 ob 1 C2062 OB56 16 -1.050000 16.000000 - 17 ob 1 C2062 OB76 17 -1.050000 16.000000 - 18 obts 1 C2062 OBT12 18 -1.168800 16.000000 - 19 ob 1 C2062 OB23 19 -1.050000 16.000000 - 20 obts 1 C2062 OBT21 20 -1.168800 16.000000 - 21 fet 1 C2062 FET1 21 1.575000 55.850000 - 22 st 1 C2062 ST4 22 2.100000 28.090000 - 23 st 1 C2062 ST7 23 2.100000 28.090000 - 24 st 1 C2062 ST8 24 2.100000 28.090000 - 25 st 1 C2062 ST5 25 2.100000 28.090000 - 26 st 1 C2062 ST6 26 2.100000 28.090000 - 27 st 1 C2062 ST3 27 2.100000 28.090000 - 28 st 1 C2062 ST2 28 2.100000 28.090000 - 29 ho 1 C2062 HO3 29 0.425000 1.008000 - 30 ho 1 C2062 HO4 30 0.425000 1.008000 - 31 ho 1 C2062 HO2 31 0.425000 1.008000 - 32 ho 1 C2062 HO1 32 0.425000 1.008000 - 33 ohs 1 C2062 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2062 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2062 OH2 35 -0.950000 16.000000 - 36 oh 1 C2062 OH1 36 -0.950000 16.000000 - 37 ao 1 C2062 AO4 37 1.575000 26.980000 - 38 fe2 1 C2062 FE23 38 1.360000 55.850000 - 39 ao 1 C2062 AO1 39 1.575000 26.980000 - 40 ao 1 C2062 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2063.gro b/package/ClayCode/data/data/UCS/CD21/C2063.gro deleted file mode 100644 index 5bbddc44..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2063.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2063 - 40 - 1C2063OBT11 1 0.317 0.847 0.506 - 1C2063 OB44 2 -0.155 0.225 0.507 - 1C2063 OB77 3 -0.053 0.400 0.294 - 1C2063 OB88 4 -0.097 0.125 0.294 - 1C2063OBO55 5 0.202 0.848 0.294 - 1C2063OBO66 6 0.164 0.574 0.294 - 1C2063 OB33 7 0.062 0.399 0.506 - 1C2063OBO22 8 0.106 0.673 0.507 - 1C2063 OB34 9 -0.031 0.293 0.730 - 1C2063OBT14 10 0.316 0.988 0.729 - 1C2063 OB43 11 0.229 0.342 0.706 - 1C2063 OB85 12 -0.221 0.057 0.070 - 1C2063 OB78 13 -0.052 0.259 0.071 - 1C2063 OB58 14 0.035 0.008 0.095 - 1C2063 OB67 15 0.040 0.505 0.070 - 1C2063 OB56 16 0.209 0.707 0.071 - 1C2063 OB76 17 0.296 0.457 0.095 - 1C2063OBT12 18 0.229 0.742 0.730 - 1C2063 OB23 19 0.061 0.539 0.729 - 1C2063OBT21 20 0.490 0.790 0.706 - 1C2063 FET1 21 0.336 0.840 0.668 - 1C2063 ST4 22 -0.170 0.238 0.669 - 1C2063 ST7 23 -0.072 0.407 0.132 - 1C2063 ST8 24 -0.082 0.112 0.131 - 1C2063 ST5 25 0.183 0.856 0.132 - 1C2063 ST6 26 0.179 0.561 0.131 - 1C2063 ST3 27 0.081 0.391 0.668 - 1C2063 ST2 28 0.091 0.686 0.669 - 1C2063 HO3 29 0.084 0.120 0.595 - 1C2063 HO4 30 0.181 0.230 0.205 - 1C2063 HO2 31 0.441 0.679 0.205 - 1C2063 HO1 32 0.344 0.568 0.595 - 1C2063 OH3 33 0.101 0.122 0.499 - 1C2063 OH4 34 0.163 0.228 0.301 - 1C2063 OHS2 35 0.424 0.677 0.301 - 1C2063 OHS1 36 0.362 0.570 0.499 - 1C2063 AO4 37 0.260 0.101 0.400 - 1C2063 AO3 38 0.004 0.249 0.400 - 1C2063 FE21 39 0.265 0.698 0.400 - 1C2063 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2063.itp b/package/ClayCode/data/data/UCS/CD21/C2063.itp deleted file mode 100644 index 165e1bf5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2063.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2063 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2063 OBT11 1 -1.174250 16.000000 - 2 ob 1 C2063 OB44 2 -1.055450 16.000000 - 3 ob 1 C2063 OB77 3 -1.055450 16.000000 - 4 ob 1 C2063 OB88 4 -1.055450 16.000000 - 5 obos 1 C2063 OBO55 5 -1.186250 16.000000 - 6 obos 1 C2063 OBO66 6 -1.186250 16.000000 - 7 ob 1 C2063 OB33 7 -1.055450 16.000000 - 8 obos 1 C2063 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2063 OB34 9 -1.055450 16.000000 - 10 obts 1 C2063 OBT14 10 -1.174250 16.000000 - 11 ob 1 C2063 OB43 11 -1.055450 16.000000 - 12 ob 1 C2063 OB85 12 -1.055450 16.000000 - 13 ob 1 C2063 OB78 13 -1.055450 16.000000 - 14 ob 1 C2063 OB58 14 -1.055450 16.000000 - 15 ob 1 C2063 OB67 15 -1.055450 16.000000 - 16 ob 1 C2063 OB56 16 -1.055450 16.000000 - 17 ob 1 C2063 OB76 17 -1.055450 16.000000 - 18 obts 1 C2063 OBT12 18 -1.174250 16.000000 - 19 ob 1 C2063 OB23 19 -1.055450 16.000000 - 20 obts 1 C2063 OBT21 20 -1.174250 16.000000 - 21 fet 1 C2063 FET1 21 1.575000 55.850000 - 22 st 1 C2063 ST4 22 2.100000 28.090000 - 23 st 1 C2063 ST7 23 2.100000 28.090000 - 24 st 1 C2063 ST8 24 2.100000 28.090000 - 25 st 1 C2063 ST5 25 2.100000 28.090000 - 26 st 1 C2063 ST6 26 2.100000 28.090000 - 27 st 1 C2063 ST3 27 2.100000 28.090000 - 28 st 1 C2063 ST2 28 2.100000 28.090000 - 29 ho 1 C2063 HO3 29 0.425000 1.008000 - 30 ho 1 C2063 HO4 30 0.425000 1.008000 - 31 ho 1 C2063 HO2 31 0.425000 1.008000 - 32 ho 1 C2063 HO1 32 0.425000 1.008000 - 33 oh 1 C2063 OH3 33 -0.955450 16.000000 - 34 oh 1 C2063 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2063 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2063 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2063 AO4 37 1.575000 26.980000 - 38 ao 1 C2063 AO3 38 1.575000 26.980000 - 39 fe2 1 C2063 FE21 39 1.360000 55.850000 - 40 ao 1 C2063 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2064.gro b/package/ClayCode/data/data/UCS/CD21/C2064.gro deleted file mode 100644 index 307f8898..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2064.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2064 - 40 - 1C2064OBT11 1 0.317 0.847 0.506 - 1C2064OBO44 2 -0.155 0.225 0.507 - 1C2064OBO77 3 -0.053 0.400 0.294 - 1C2064OBO88 4 -0.097 0.125 0.294 - 1C2064 OB55 5 0.202 0.848 0.294 - 1C2064 OB66 6 0.164 0.574 0.294 - 1C2064OBO33 7 0.062 0.399 0.506 - 1C2064 OB22 8 0.106 0.673 0.507 - 1C2064 OB34 9 -0.031 0.293 0.730 - 1C2064OBT14 10 0.316 0.988 0.729 - 1C2064 OB43 11 0.229 0.342 0.706 - 1C2064 OB85 12 -0.221 0.057 0.070 - 1C2064 OB78 13 -0.052 0.259 0.071 - 1C2064 OB58 14 0.035 0.008 0.095 - 1C2064 OB67 15 0.040 0.505 0.070 - 1C2064 OB56 16 0.209 0.707 0.071 - 1C2064 OB76 17 0.296 0.457 0.095 - 1C2064OBT12 18 0.229 0.742 0.730 - 1C2064 OB23 19 0.061 0.539 0.729 - 1C2064OBT21 20 0.490 0.790 0.706 - 1C2064 FET1 21 0.336 0.840 0.668 - 1C2064 ST4 22 -0.170 0.238 0.669 - 1C2064 ST7 23 -0.072 0.407 0.132 - 1C2064 ST8 24 -0.082 0.112 0.131 - 1C2064 ST5 25 0.183 0.856 0.132 - 1C2064 ST6 26 0.179 0.561 0.131 - 1C2064 ST3 27 0.081 0.391 0.668 - 1C2064 ST2 28 0.091 0.686 0.669 - 1C2064 HO3 29 0.084 0.120 0.595 - 1C2064 HO4 30 0.181 0.230 0.205 - 1C2064 HO2 31 0.441 0.679 0.205 - 1C2064 HO1 32 0.344 0.568 0.595 - 1C2064 OHS3 33 0.101 0.122 0.499 - 1C2064 OHS4 34 0.163 0.228 0.301 - 1C2064 OH2 35 0.424 0.677 0.301 - 1C2064 OH1 36 0.362 0.570 0.499 - 1C2064 AO4 37 0.260 0.101 0.400 - 1C2064 MGO3 38 0.004 0.249 0.400 - 1C2064 AO1 39 0.265 0.698 0.400 - 1C2064 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2064.itp b/package/ClayCode/data/data/UCS/CD21/C2064.itp deleted file mode 100644 index 26e348eb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2064.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2064 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2064 OBT11 1 -1.168800 16.000000 - 2 obos 1 C2064 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2064 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2064 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2064 OB55 5 -1.050000 16.000000 - 6 ob 1 C2064 OB66 6 -1.050000 16.000000 - 7 obos 1 C2064 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2064 OB22 8 -1.050000 16.000000 - 9 ob 1 C2064 OB34 9 -1.050000 16.000000 - 10 obts 1 C2064 OBT14 10 -1.168800 16.000000 - 11 ob 1 C2064 OB43 11 -1.050000 16.000000 - 12 ob 1 C2064 OB85 12 -1.050000 16.000000 - 13 ob 1 C2064 OB78 13 -1.050000 16.000000 - 14 ob 1 C2064 OB58 14 -1.050000 16.000000 - 15 ob 1 C2064 OB67 15 -1.050000 16.000000 - 16 ob 1 C2064 OB56 16 -1.050000 16.000000 - 17 ob 1 C2064 OB76 17 -1.050000 16.000000 - 18 obts 1 C2064 OBT12 18 -1.168800 16.000000 - 19 ob 1 C2064 OB23 19 -1.050000 16.000000 - 20 obts 1 C2064 OBT21 20 -1.168800 16.000000 - 21 fet 1 C2064 FET1 21 1.575000 55.850000 - 22 st 1 C2064 ST4 22 2.100000 28.090000 - 23 st 1 C2064 ST7 23 2.100000 28.090000 - 24 st 1 C2064 ST8 24 2.100000 28.090000 - 25 st 1 C2064 ST5 25 2.100000 28.090000 - 26 st 1 C2064 ST6 26 2.100000 28.090000 - 27 st 1 C2064 ST3 27 2.100000 28.090000 - 28 st 1 C2064 ST2 28 2.100000 28.090000 - 29 ho 1 C2064 HO3 29 0.425000 1.008000 - 30 ho 1 C2064 HO4 30 0.425000 1.008000 - 31 ho 1 C2064 HO2 31 0.425000 1.008000 - 32 ho 1 C2064 HO1 32 0.425000 1.008000 - 33 ohs 1 C2064 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2064 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2064 OH2 35 -0.950000 16.000000 - 36 oh 1 C2064 OH1 36 -0.950000 16.000000 - 37 ao 1 C2064 AO4 37 1.575000 26.980000 - 38 mgo 1 C2064 MGO3 38 1.360000 24.310000 - 39 ao 1 C2064 AO1 39 1.575000 26.980000 - 40 ao 1 C2064 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2065.gro b/package/ClayCode/data/data/UCS/CD21/C2065.gro deleted file mode 100644 index b800920f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2065.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2065 - 40 - 1C2065OBT11 1 0.317 0.847 0.506 - 1C2065 OB44 2 -0.155 0.225 0.507 - 1C2065 OB77 3 -0.053 0.400 0.294 - 1C2065 OB88 4 -0.097 0.125 0.294 - 1C2065OBO55 5 0.202 0.848 0.294 - 1C2065OBO66 6 0.164 0.574 0.294 - 1C2065 OB33 7 0.062 0.399 0.506 - 1C2065OBO22 8 0.106 0.673 0.507 - 1C2065 OB34 9 -0.031 0.293 0.730 - 1C2065OBT14 10 0.316 0.988 0.729 - 1C2065 OB43 11 0.229 0.342 0.706 - 1C2065 OB85 12 -0.221 0.057 0.070 - 1C2065 OB78 13 -0.052 0.259 0.071 - 1C2065 OB58 14 0.035 0.008 0.095 - 1C2065 OB67 15 0.040 0.505 0.070 - 1C2065 OB56 16 0.209 0.707 0.071 - 1C2065 OB76 17 0.296 0.457 0.095 - 1C2065OBT12 18 0.229 0.742 0.730 - 1C2065 OB23 19 0.061 0.539 0.729 - 1C2065OBT21 20 0.490 0.790 0.706 - 1C2065 FET1 21 0.336 0.840 0.668 - 1C2065 ST4 22 -0.170 0.238 0.669 - 1C2065 ST7 23 -0.072 0.407 0.132 - 1C2065 ST8 24 -0.082 0.112 0.131 - 1C2065 ST5 25 0.183 0.856 0.132 - 1C2065 ST6 26 0.179 0.561 0.131 - 1C2065 ST3 27 0.081 0.391 0.668 - 1C2065 ST2 28 0.091 0.686 0.669 - 1C2065 HO3 29 0.084 0.120 0.595 - 1C2065 HO4 30 0.181 0.230 0.205 - 1C2065 HO2 31 0.441 0.679 0.205 - 1C2065 HO1 32 0.344 0.568 0.595 - 1C2065 OH3 33 0.101 0.122 0.499 - 1C2065 OH4 34 0.163 0.228 0.301 - 1C2065 OHS2 35 0.424 0.677 0.301 - 1C2065 OHS1 36 0.362 0.570 0.499 - 1C2065 AO4 37 0.260 0.101 0.400 - 1C2065 AO3 38 0.004 0.249 0.400 - 1C2065 MGO1 39 0.265 0.698 0.400 - 1C2065 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2065.itp b/package/ClayCode/data/data/UCS/CD21/C2065.itp deleted file mode 100644 index f88ea9a3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2065.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2065 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2065 OBT11 1 -1.174250 16.000000 - 2 ob 1 C2065 OB44 2 -1.055450 16.000000 - 3 ob 1 C2065 OB77 3 -1.055450 16.000000 - 4 ob 1 C2065 OB88 4 -1.055450 16.000000 - 5 obos 1 C2065 OBO55 5 -1.186250 16.000000 - 6 obos 1 C2065 OBO66 6 -1.186250 16.000000 - 7 ob 1 C2065 OB33 7 -1.055450 16.000000 - 8 obos 1 C2065 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2065 OB34 9 -1.055450 16.000000 - 10 obts 1 C2065 OBT14 10 -1.174250 16.000000 - 11 ob 1 C2065 OB43 11 -1.055450 16.000000 - 12 ob 1 C2065 OB85 12 -1.055450 16.000000 - 13 ob 1 C2065 OB78 13 -1.055450 16.000000 - 14 ob 1 C2065 OB58 14 -1.055450 16.000000 - 15 ob 1 C2065 OB67 15 -1.055450 16.000000 - 16 ob 1 C2065 OB56 16 -1.055450 16.000000 - 17 ob 1 C2065 OB76 17 -1.055450 16.000000 - 18 obts 1 C2065 OBT12 18 -1.174250 16.000000 - 19 ob 1 C2065 OB23 19 -1.055450 16.000000 - 20 obts 1 C2065 OBT21 20 -1.174250 16.000000 - 21 fet 1 C2065 FET1 21 1.575000 55.850000 - 22 st 1 C2065 ST4 22 2.100000 28.090000 - 23 st 1 C2065 ST7 23 2.100000 28.090000 - 24 st 1 C2065 ST8 24 2.100000 28.090000 - 25 st 1 C2065 ST5 25 2.100000 28.090000 - 26 st 1 C2065 ST6 26 2.100000 28.090000 - 27 st 1 C2065 ST3 27 2.100000 28.090000 - 28 st 1 C2065 ST2 28 2.100000 28.090000 - 29 ho 1 C2065 HO3 29 0.425000 1.008000 - 30 ho 1 C2065 HO4 30 0.425000 1.008000 - 31 ho 1 C2065 HO2 31 0.425000 1.008000 - 32 ho 1 C2065 HO1 32 0.425000 1.008000 - 33 oh 1 C2065 OH3 33 -0.955450 16.000000 - 34 oh 1 C2065 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2065 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2065 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2065 AO4 37 1.575000 26.980000 - 38 ao 1 C2065 AO3 38 1.575000 26.980000 - 39 mgo 1 C2065 MGO1 39 1.360000 24.310000 - 40 ao 1 C2065 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2066.gro b/package/ClayCode/data/data/UCS/CD21/C2066.gro deleted file mode 100644 index 23c58620..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2066.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2066 - 40 - 1C2066 OB11 1 0.317 0.847 0.506 - 1C2066 OB44 2 -0.155 0.225 0.507 - 1C2066 OB77 3 -0.053 0.400 0.294 - 1C2066OBT88 4 -0.097 0.125 0.294 - 1C2066 OB55 5 0.202 0.848 0.294 - 1C2066 OB66 6 0.164 0.574 0.294 - 1C2066OBT33 7 0.062 0.399 0.506 - 1C2066 OB22 8 0.106 0.673 0.507 - 1C2066OBT34 9 -0.031 0.293 0.730 - 1C2066 OB14 10 0.316 0.988 0.729 - 1C2066OBT43 11 0.229 0.342 0.706 - 1C2066OBT85 12 -0.221 0.057 0.070 - 1C2066OBT78 13 -0.052 0.259 0.071 - 1C2066OBT58 14 0.035 0.008 0.095 - 1C2066 OB67 15 0.040 0.505 0.070 - 1C2066 OB56 16 0.209 0.707 0.071 - 1C2066 OB76 17 0.296 0.457 0.095 - 1C2066 OB12 18 0.229 0.742 0.730 - 1C2066OBT23 19 0.061 0.539 0.729 - 1C2066 OB21 20 0.490 0.790 0.706 - 1C2066 ST1 21 0.336 0.840 0.668 - 1C2066 ST4 22 -0.170 0.238 0.669 - 1C2066 ST7 23 -0.072 0.407 0.132 - 1C2066 FET8 24 -0.082 0.112 0.131 - 1C2066 ST5 25 0.183 0.856 0.132 - 1C2066 ST6 26 0.179 0.561 0.131 - 1C2066 FET3 27 0.081 0.391 0.668 - 1C2066 ST2 28 0.091 0.686 0.669 - 1C2066 HO3 29 0.084 0.120 0.595 - 1C2066 HO4 30 0.181 0.230 0.205 - 1C2066 HO2 31 0.441 0.679 0.205 - 1C2066 HO1 32 0.344 0.568 0.595 - 1C2066 OH3 33 0.101 0.122 0.499 - 1C2066 OH4 34 0.163 0.228 0.301 - 1C2066 OH2 35 0.424 0.677 0.301 - 1C2066 OH1 36 0.362 0.570 0.499 - 1C2066 AO4 37 0.260 0.101 0.400 - 1C2066 AO3 38 0.004 0.249 0.400 - 1C2066 AO1 39 0.265 0.698 0.400 - 1C2066 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2066.itp b/package/ClayCode/data/data/UCS/CD21/C2066.itp deleted file mode 100644 index fdf4e894..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2066.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2066 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2066 OB11 1 -1.049983 16.000000 - 2 ob 1 C2066 OB44 2 -1.049983 16.000000 - 3 ob 1 C2066 OB77 3 -1.049983 16.000000 - 4 obts 1 C2066 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2066 OB55 5 -1.049983 16.000000 - 6 ob 1 C2066 OB66 6 -1.049983 16.000000 - 7 obts 1 C2066 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2066 OB22 8 -1.049983 16.000000 - 9 obts 1 C2066 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2066 OB14 10 -1.049983 16.000000 - 11 obts 1 C2066 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2066 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2066 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2066 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2066 OB67 15 -1.049983 16.000000 - 16 ob 1 C2066 OB56 16 -1.049983 16.000000 - 17 ob 1 C2066 OB76 17 -1.049983 16.000000 - 18 ob 1 C2066 OB12 18 -1.049983 16.000000 - 19 obts 1 C2066 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2066 OB21 20 -1.049983 16.000000 - 21 st 1 C2066 ST1 21 2.100000 28.090000 - 22 st 1 C2066 ST4 22 2.100000 28.090000 - 23 st 1 C2066 ST7 23 2.100000 28.090000 - 24 fet 1 C2066 FET8 24 1.575000 55.850000 - 25 st 1 C2066 ST5 25 2.100000 28.090000 - 26 st 1 C2066 ST6 26 2.100000 28.090000 - 27 fet 1 C2066 FET3 27 1.575000 55.850000 - 28 st 1 C2066 ST2 28 2.100000 28.090000 - 29 ho 1 C2066 HO3 29 0.425000 1.008000 - 30 ho 1 C2066 HO4 30 0.425000 1.008000 - 31 ho 1 C2066 HO2 31 0.425000 1.008000 - 32 ho 1 C2066 HO1 32 0.425000 1.008000 - 33 oh 1 C2066 OH3 33 -0.949985 16.000000 - 34 oh 1 C2066 OH4 34 -0.949985 16.000000 - 35 oh 1 C2066 OH2 35 -0.949985 16.000000 - 36 oh 1 C2066 OH1 36 -0.949985 16.000000 - 37 ao 1 C2066 AO4 37 1.575000 26.980000 - 38 ao 1 C2066 AO3 38 1.575000 26.980000 - 39 ao 1 C2066 AO1 39 1.575000 26.980000 - 40 ao 1 C2066 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2067.gro b/package/ClayCode/data/data/UCS/CD21/C2067.gro deleted file mode 100644 index 70bdc1c3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2067.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2067 - 40 - 1C2067 OB11 1 0.317 0.847 0.506 - 1C2067 OB44 2 -0.155 0.225 0.507 - 1C2067 OB77 3 -0.053 0.400 0.294 - 1C2067 OB88 4 -0.097 0.125 0.294 - 1C2067 OB55 5 0.202 0.848 0.294 - 1C2067OBT66 6 0.164 0.574 0.294 - 1C2067OBT33 7 0.062 0.399 0.506 - 1C2067 OB22 8 0.106 0.673 0.507 - 1C2067OBT34 9 -0.031 0.293 0.730 - 1C2067 OB14 10 0.316 0.988 0.729 - 1C2067OBT43 11 0.229 0.342 0.706 - 1C2067 OB85 12 -0.221 0.057 0.070 - 1C2067 OB78 13 -0.052 0.259 0.071 - 1C2067 OB58 14 0.035 0.008 0.095 - 1C2067OBT67 15 0.040 0.505 0.070 - 1C2067OBT56 16 0.209 0.707 0.071 - 1C2067OBT76 17 0.296 0.457 0.095 - 1C2067 OB12 18 0.229 0.742 0.730 - 1C2067OBT23 19 0.061 0.539 0.729 - 1C2067 OB21 20 0.490 0.790 0.706 - 1C2067 ST1 21 0.336 0.840 0.668 - 1C2067 ST4 22 -0.170 0.238 0.669 - 1C2067 ST7 23 -0.072 0.407 0.132 - 1C2067 ST8 24 -0.082 0.112 0.131 - 1C2067 ST5 25 0.183 0.856 0.132 - 1C2067 FET6 26 0.179 0.561 0.131 - 1C2067 FET3 27 0.081 0.391 0.668 - 1C2067 ST2 28 0.091 0.686 0.669 - 1C2067 HO3 29 0.084 0.120 0.595 - 1C2067 HO4 30 0.181 0.230 0.205 - 1C2067 HO2 31 0.441 0.679 0.205 - 1C2067 HO1 32 0.344 0.568 0.595 - 1C2067 OH3 33 0.101 0.122 0.499 - 1C2067 OH4 34 0.163 0.228 0.301 - 1C2067 OH2 35 0.424 0.677 0.301 - 1C2067 OH1 36 0.362 0.570 0.499 - 1C2067 AO4 37 0.260 0.101 0.400 - 1C2067 AO3 38 0.004 0.249 0.400 - 1C2067 AO1 39 0.265 0.698 0.400 - 1C2067 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2067.itp b/package/ClayCode/data/data/UCS/CD21/C2067.itp deleted file mode 100644 index fb571d39..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2067.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2067 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2067 OB11 1 -1.049983 16.000000 - 2 ob 1 C2067 OB44 2 -1.049983 16.000000 - 3 ob 1 C2067 OB77 3 -1.049983 16.000000 - 4 ob 1 C2067 OB88 4 -1.049983 16.000000 - 5 ob 1 C2067 OB55 5 -1.049983 16.000000 - 6 obts 1 C2067 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2067 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2067 OB22 8 -1.049983 16.000000 - 9 obts 1 C2067 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2067 OB14 10 -1.049983 16.000000 - 11 obts 1 C2067 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2067 OB85 12 -1.049983 16.000000 - 13 ob 1 C2067 OB78 13 -1.049983 16.000000 - 14 ob 1 C2067 OB58 14 -1.049983 16.000000 - 15 obts 1 C2067 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2067 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2067 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2067 OB12 18 -1.049983 16.000000 - 19 obts 1 C2067 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2067 OB21 20 -1.049983 16.000000 - 21 st 1 C2067 ST1 21 2.100000 28.090000 - 22 st 1 C2067 ST4 22 2.100000 28.090000 - 23 st 1 C2067 ST7 23 2.100000 28.090000 - 24 st 1 C2067 ST8 24 2.100000 28.090000 - 25 st 1 C2067 ST5 25 2.100000 28.090000 - 26 fet 1 C2067 FET6 26 1.575000 55.850000 - 27 fet 1 C2067 FET3 27 1.575000 55.850000 - 28 st 1 C2067 ST2 28 2.100000 28.090000 - 29 ho 1 C2067 HO3 29 0.425000 1.008000 - 30 ho 1 C2067 HO4 30 0.425000 1.008000 - 31 ho 1 C2067 HO2 31 0.425000 1.008000 - 32 ho 1 C2067 HO1 32 0.425000 1.008000 - 33 oh 1 C2067 OH3 33 -0.949985 16.000000 - 34 oh 1 C2067 OH4 34 -0.949985 16.000000 - 35 oh 1 C2067 OH2 35 -0.949985 16.000000 - 36 oh 1 C2067 OH1 36 -0.949985 16.000000 - 37 ao 1 C2067 AO4 37 1.575000 26.980000 - 38 ao 1 C2067 AO3 38 1.575000 26.980000 - 39 ao 1 C2067 AO1 39 1.575000 26.980000 - 40 ao 1 C2067 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2068.gro b/package/ClayCode/data/data/UCS/CD21/C2068.gro deleted file mode 100644 index 95251e71..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2068.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2068 - 40 - 1C2068 OB11 1 0.317 0.847 0.506 - 1C2068 OB44 2 -0.155 0.225 0.507 - 1C2068 OB77 3 -0.053 0.400 0.294 - 1C2068 OB88 4 -0.097 0.125 0.294 - 1C2068 OB55 5 0.202 0.848 0.294 - 1C2068 OB66 6 0.164 0.574 0.294 - 1C2068OBT33 7 0.062 0.399 0.506 - 1C2068 OB22 8 0.106 0.673 0.507 - 1C2068OBT34 9 -0.031 0.293 0.730 - 1C2068 OB14 10 0.316 0.988 0.729 - 1C2068OBT43 11 0.229 0.342 0.706 - 1C2068 OB85 12 -0.221 0.057 0.070 - 1C2068 OB78 13 -0.052 0.259 0.071 - 1C2068 OB58 14 0.035 0.008 0.095 - 1C2068 OB67 15 0.040 0.505 0.070 - 1C2068 OB56 16 0.209 0.707 0.071 - 1C2068 OB76 17 0.296 0.457 0.095 - 1C2068 OB12 18 0.229 0.742 0.730 - 1C2068OBT23 19 0.061 0.539 0.729 - 1C2068 OB21 20 0.490 0.790 0.706 - 1C2068 ST1 21 0.336 0.840 0.668 - 1C2068 ST4 22 -0.170 0.238 0.669 - 1C2068 ST7 23 -0.072 0.407 0.132 - 1C2068 ST8 24 -0.082 0.112 0.131 - 1C2068 ST5 25 0.183 0.856 0.132 - 1C2068 ST6 26 0.179 0.561 0.131 - 1C2068 FET3 27 0.081 0.391 0.668 - 1C2068 ST2 28 0.091 0.686 0.669 - 1C2068 HO3 29 0.084 0.120 0.595 - 1C2068 HO4 30 0.181 0.230 0.205 - 1C2068 HO2 31 0.441 0.679 0.205 - 1C2068 HO1 32 0.344 0.568 0.595 - 1C2068 OH3 33 0.101 0.122 0.499 - 1C2068 OH4 34 0.163 0.228 0.301 - 1C2068 OH2 35 0.424 0.677 0.301 - 1C2068 OH1 36 0.362 0.570 0.499 - 1C2068 AO4 37 0.260 0.101 0.400 - 1C2068 FEO3 38 0.004 0.249 0.400 - 1C2068 AO1 39 0.265 0.698 0.400 - 1C2068 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2068.itp b/package/ClayCode/data/data/UCS/CD21/C2068.itp deleted file mode 100644 index 0918bbc6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2068.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2068 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2068 OB11 1 -1.049992 16.000000 - 2 ob 1 C2068 OB44 2 -1.049992 16.000000 - 3 ob 1 C2068 OB77 3 -1.049992 16.000000 - 4 ob 1 C2068 OB88 4 -1.049992 16.000000 - 5 ob 1 C2068 OB55 5 -1.049992 16.000000 - 6 ob 1 C2068 OB66 6 -1.049992 16.000000 - 7 obts 1 C2068 OBT33 7 -1.168792 16.000000 - 8 ob 1 C2068 OB22 8 -1.049992 16.000000 - 9 obts 1 C2068 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2068 OB14 10 -1.049992 16.000000 - 11 obts 1 C2068 OBT43 11 -1.168792 16.000000 - 12 ob 1 C2068 OB85 12 -1.049992 16.000000 - 13 ob 1 C2068 OB78 13 -1.049992 16.000000 - 14 ob 1 C2068 OB58 14 -1.049992 16.000000 - 15 ob 1 C2068 OB67 15 -1.049992 16.000000 - 16 ob 1 C2068 OB56 16 -1.049992 16.000000 - 17 ob 1 C2068 OB76 17 -1.049992 16.000000 - 18 ob 1 C2068 OB12 18 -1.049992 16.000000 - 19 obts 1 C2068 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2068 OB21 20 -1.049992 16.000000 - 21 st 1 C2068 ST1 21 2.100000 28.090000 - 22 st 1 C2068 ST4 22 2.100000 28.090000 - 23 st 1 C2068 ST7 23 2.100000 28.090000 - 24 st 1 C2068 ST8 24 2.100000 28.090000 - 25 st 1 C2068 ST5 25 2.100000 28.090000 - 26 st 1 C2068 ST6 26 2.100000 28.090000 - 27 fet 1 C2068 FET3 27 1.575000 55.850000 - 28 st 1 C2068 ST2 28 2.100000 28.090000 - 29 ho 1 C2068 HO3 29 0.425000 1.008000 - 30 ho 1 C2068 HO4 30 0.425000 1.008000 - 31 ho 1 C2068 HO2 31 0.425000 1.008000 - 32 ho 1 C2068 HO1 32 0.425000 1.008000 - 33 oh 1 C2068 OH3 33 -0.949990 16.000000 - 34 oh 1 C2068 OH4 34 -0.949990 16.000000 - 35 oh 1 C2068 OH2 35 -0.949990 16.000000 - 36 oh 1 C2068 OH1 36 -0.949990 16.000000 - 37 ao 1 C2068 AO4 37 1.575000 26.980000 - 38 feo 1 C2068 FEO3 38 1.575000 55.850000 - 39 ao 1 C2068 AO1 39 1.575000 26.980000 - 40 ao 1 C2068 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2069.gro b/package/ClayCode/data/data/UCS/CD21/C2069.gro deleted file mode 100644 index 1419b43e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2069.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2069 - 40 - 1C2069 OB11 1 0.317 0.847 0.506 - 1C2069 OB44 2 -0.155 0.225 0.507 - 1C2069 OB77 3 -0.053 0.400 0.294 - 1C2069 OB88 4 -0.097 0.125 0.294 - 1C2069 OB55 5 0.202 0.848 0.294 - 1C2069 OB66 6 0.164 0.574 0.294 - 1C2069OBT33 7 0.062 0.399 0.506 - 1C2069 OB22 8 0.106 0.673 0.507 - 1C2069OBT34 9 -0.031 0.293 0.730 - 1C2069 OB14 10 0.316 0.988 0.729 - 1C2069OBT43 11 0.229 0.342 0.706 - 1C2069 OB85 12 -0.221 0.057 0.070 - 1C2069 OB78 13 -0.052 0.259 0.071 - 1C2069 OB58 14 0.035 0.008 0.095 - 1C2069 OB67 15 0.040 0.505 0.070 - 1C2069 OB56 16 0.209 0.707 0.071 - 1C2069 OB76 17 0.296 0.457 0.095 - 1C2069 OB12 18 0.229 0.742 0.730 - 1C2069OBT23 19 0.061 0.539 0.729 - 1C2069 OB21 20 0.490 0.790 0.706 - 1C2069 ST1 21 0.336 0.840 0.668 - 1C2069 ST4 22 -0.170 0.238 0.669 - 1C2069 ST7 23 -0.072 0.407 0.132 - 1C2069 ST8 24 -0.082 0.112 0.131 - 1C2069 ST5 25 0.183 0.856 0.132 - 1C2069 ST6 26 0.179 0.561 0.131 - 1C2069 FET3 27 0.081 0.391 0.668 - 1C2069 ST2 28 0.091 0.686 0.669 - 1C2069 HO3 29 0.084 0.120 0.595 - 1C2069 HO4 30 0.181 0.230 0.205 - 1C2069 HO2 31 0.441 0.679 0.205 - 1C2069 HO1 32 0.344 0.568 0.595 - 1C2069 OH3 33 0.101 0.122 0.499 - 1C2069 OH4 34 0.163 0.228 0.301 - 1C2069 OH2 35 0.424 0.677 0.301 - 1C2069 OH1 36 0.362 0.570 0.499 - 1C2069 AO4 37 0.260 0.101 0.400 - 1C2069 AO3 38 0.004 0.249 0.400 - 1C2069 FEO1 39 0.265 0.698 0.400 - 1C2069 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2069.itp b/package/ClayCode/data/data/UCS/CD21/C2069.itp deleted file mode 100644 index 3b313cd8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2069.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2069 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2069 OB11 1 -1.049992 16.000000 - 2 ob 1 C2069 OB44 2 -1.049992 16.000000 - 3 ob 1 C2069 OB77 3 -1.049992 16.000000 - 4 ob 1 C2069 OB88 4 -1.049992 16.000000 - 5 ob 1 C2069 OB55 5 -1.049992 16.000000 - 6 ob 1 C2069 OB66 6 -1.049992 16.000000 - 7 obts 1 C2069 OBT33 7 -1.168792 16.000000 - 8 ob 1 C2069 OB22 8 -1.049992 16.000000 - 9 obts 1 C2069 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2069 OB14 10 -1.049992 16.000000 - 11 obts 1 C2069 OBT43 11 -1.168792 16.000000 - 12 ob 1 C2069 OB85 12 -1.049992 16.000000 - 13 ob 1 C2069 OB78 13 -1.049992 16.000000 - 14 ob 1 C2069 OB58 14 -1.049992 16.000000 - 15 ob 1 C2069 OB67 15 -1.049992 16.000000 - 16 ob 1 C2069 OB56 16 -1.049992 16.000000 - 17 ob 1 C2069 OB76 17 -1.049992 16.000000 - 18 ob 1 C2069 OB12 18 -1.049992 16.000000 - 19 obts 1 C2069 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2069 OB21 20 -1.049992 16.000000 - 21 st 1 C2069 ST1 21 2.100000 28.090000 - 22 st 1 C2069 ST4 22 2.100000 28.090000 - 23 st 1 C2069 ST7 23 2.100000 28.090000 - 24 st 1 C2069 ST8 24 2.100000 28.090000 - 25 st 1 C2069 ST5 25 2.100000 28.090000 - 26 st 1 C2069 ST6 26 2.100000 28.090000 - 27 fet 1 C2069 FET3 27 1.575000 55.850000 - 28 st 1 C2069 ST2 28 2.100000 28.090000 - 29 ho 1 C2069 HO3 29 0.425000 1.008000 - 30 ho 1 C2069 HO4 30 0.425000 1.008000 - 31 ho 1 C2069 HO2 31 0.425000 1.008000 - 32 ho 1 C2069 HO1 32 0.425000 1.008000 - 33 oh 1 C2069 OH3 33 -0.949990 16.000000 - 34 oh 1 C2069 OH4 34 -0.949990 16.000000 - 35 oh 1 C2069 OH2 35 -0.949990 16.000000 - 36 oh 1 C2069 OH1 36 -0.949990 16.000000 - 37 ao 1 C2069 AO4 37 1.575000 26.980000 - 38 ao 1 C2069 AO3 38 1.575000 26.980000 - 39 feo 1 C2069 FEO1 39 1.575000 55.850000 - 40 ao 1 C2069 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2070.gro b/package/ClayCode/data/data/UCS/CD21/C2070.gro deleted file mode 100644 index 9af3603c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2070.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2070 - 40 - 1C2070 OB11 1 0.317 0.847 0.506 - 1C2070OBO44 2 -0.155 0.225 0.507 - 1C2070OBO77 3 -0.053 0.400 0.294 - 1C2070OBO88 4 -0.097 0.125 0.294 - 1C2070 OB55 5 0.202 0.848 0.294 - 1C2070 OB66 6 0.164 0.574 0.294 - 1C2070OBT33 7 0.062 0.399 0.506 - 1C2070 OB22 8 0.106 0.673 0.507 - 1C2070OBT34 9 -0.031 0.293 0.730 - 1C2070 OB14 10 0.316 0.988 0.729 - 1C2070OBT43 11 0.229 0.342 0.706 - 1C2070 OB85 12 -0.221 0.057 0.070 - 1C2070 OB78 13 -0.052 0.259 0.071 - 1C2070 OB58 14 0.035 0.008 0.095 - 1C2070 OB67 15 0.040 0.505 0.070 - 1C2070 OB56 16 0.209 0.707 0.071 - 1C2070 OB76 17 0.296 0.457 0.095 - 1C2070 OB12 18 0.229 0.742 0.730 - 1C2070OBT23 19 0.061 0.539 0.729 - 1C2070 OB21 20 0.490 0.790 0.706 - 1C2070 ST1 21 0.336 0.840 0.668 - 1C2070 ST4 22 -0.170 0.238 0.669 - 1C2070 ST7 23 -0.072 0.407 0.132 - 1C2070 ST8 24 -0.082 0.112 0.131 - 1C2070 ST5 25 0.183 0.856 0.132 - 1C2070 ST6 26 0.179 0.561 0.131 - 1C2070 FET3 27 0.081 0.391 0.668 - 1C2070 ST2 28 0.091 0.686 0.669 - 1C2070 HO3 29 0.084 0.120 0.595 - 1C2070 HO4 30 0.181 0.230 0.205 - 1C2070 HO2 31 0.441 0.679 0.205 - 1C2070 HO1 32 0.344 0.568 0.595 - 1C2070 OHS3 33 0.101 0.122 0.499 - 1C2070 OHS4 34 0.163 0.228 0.301 - 1C2070 OH2 35 0.424 0.677 0.301 - 1C2070 OH1 36 0.362 0.570 0.499 - 1C2070 AO4 37 0.260 0.101 0.400 - 1C2070 FE23 38 0.004 0.249 0.400 - 1C2070 AO1 39 0.265 0.698 0.400 - 1C2070 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2070.itp b/package/ClayCode/data/data/UCS/CD21/C2070.itp deleted file mode 100644 index 0e7edb22..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2070.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2070 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2070 OB11 1 -1.055450 16.000000 - 2 obos 1 C2070 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2070 OBO77 3 -1.186250 16.000000 - 4 obos 1 C2070 OBO88 4 -1.186250 16.000000 - 5 ob 1 C2070 OB55 5 -1.055450 16.000000 - 6 ob 1 C2070 OB66 6 -1.055450 16.000000 - 7 obts 1 C2070 OBT33 7 -1.174250 16.000000 - 8 ob 1 C2070 OB22 8 -1.055450 16.000000 - 9 obts 1 C2070 OBT34 9 -1.174250 16.000000 - 10 ob 1 C2070 OB14 10 -1.055450 16.000000 - 11 obts 1 C2070 OBT43 11 -1.174250 16.000000 - 12 ob 1 C2070 OB85 12 -1.055450 16.000000 - 13 ob 1 C2070 OB78 13 -1.055450 16.000000 - 14 ob 1 C2070 OB58 14 -1.055450 16.000000 - 15 ob 1 C2070 OB67 15 -1.055450 16.000000 - 16 ob 1 C2070 OB56 16 -1.055450 16.000000 - 17 ob 1 C2070 OB76 17 -1.055450 16.000000 - 18 ob 1 C2070 OB12 18 -1.055450 16.000000 - 19 obts 1 C2070 OBT23 19 -1.174250 16.000000 - 20 ob 1 C2070 OB21 20 -1.055450 16.000000 - 21 st 1 C2070 ST1 21 2.100000 28.090000 - 22 st 1 C2070 ST4 22 2.100000 28.090000 - 23 st 1 C2070 ST7 23 2.100000 28.090000 - 24 st 1 C2070 ST8 24 2.100000 28.090000 - 25 st 1 C2070 ST5 25 2.100000 28.090000 - 26 st 1 C2070 ST6 26 2.100000 28.090000 - 27 fet 1 C2070 FET3 27 1.575000 55.850000 - 28 st 1 C2070 ST2 28 2.100000 28.090000 - 29 ho 1 C2070 HO3 29 0.425000 1.008000 - 30 ho 1 C2070 HO4 30 0.425000 1.008000 - 31 ho 1 C2070 HO2 31 0.425000 1.008000 - 32 ho 1 C2070 HO1 32 0.425000 1.008000 - 33 ohs 1 C2070 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2070 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2070 OH2 35 -0.955450 16.000000 - 36 oh 1 C2070 OH1 36 -0.955450 16.000000 - 37 ao 1 C2070 AO4 37 1.575000 26.980000 - 38 fe2 1 C2070 FE23 38 1.360000 55.850000 - 39 ao 1 C2070 AO1 39 1.575000 26.980000 - 40 ao 1 C2070 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2071.gro b/package/ClayCode/data/data/UCS/CD21/C2071.gro deleted file mode 100644 index 6850a309..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2071.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2071 - 40 - 1C2071OBO11 1 0.317 0.847 0.506 - 1C2071 OB44 2 -0.155 0.225 0.507 - 1C2071 OB77 3 -0.053 0.400 0.294 - 1C2071 OB88 4 -0.097 0.125 0.294 - 1C2071OBO55 5 0.202 0.848 0.294 - 1C2071OBO66 6 0.164 0.574 0.294 - 1C2071OBT33 7 0.062 0.399 0.506 - 1C2071OBO22 8 0.106 0.673 0.507 - 1C2071OBT34 9 -0.031 0.293 0.730 - 1C2071 OB14 10 0.316 0.988 0.729 - 1C2071OBT43 11 0.229 0.342 0.706 - 1C2071 OB85 12 -0.221 0.057 0.070 - 1C2071 OB78 13 -0.052 0.259 0.071 - 1C2071 OB58 14 0.035 0.008 0.095 - 1C2071 OB67 15 0.040 0.505 0.070 - 1C2071 OB56 16 0.209 0.707 0.071 - 1C2071 OB76 17 0.296 0.457 0.095 - 1C2071 OB12 18 0.229 0.742 0.730 - 1C2071OBT23 19 0.061 0.539 0.729 - 1C2071 OB21 20 0.490 0.790 0.706 - 1C2071 ST1 21 0.336 0.840 0.668 - 1C2071 ST4 22 -0.170 0.238 0.669 - 1C2071 ST7 23 -0.072 0.407 0.132 - 1C2071 ST8 24 -0.082 0.112 0.131 - 1C2071 ST5 25 0.183 0.856 0.132 - 1C2071 ST6 26 0.179 0.561 0.131 - 1C2071 FET3 27 0.081 0.391 0.668 - 1C2071 ST2 28 0.091 0.686 0.669 - 1C2071 HO3 29 0.084 0.120 0.595 - 1C2071 HO4 30 0.181 0.230 0.205 - 1C2071 HO2 31 0.441 0.679 0.205 - 1C2071 HO1 32 0.344 0.568 0.595 - 1C2071 OH3 33 0.101 0.122 0.499 - 1C2071 OH4 34 0.163 0.228 0.301 - 1C2071 OHS2 35 0.424 0.677 0.301 - 1C2071 OHS1 36 0.362 0.570 0.499 - 1C2071 AO4 37 0.260 0.101 0.400 - 1C2071 AO3 38 0.004 0.249 0.400 - 1C2071 FE21 39 0.265 0.698 0.400 - 1C2071 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2071.itp b/package/ClayCode/data/data/UCS/CD21/C2071.itp deleted file mode 100644 index b5d5bf62..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2071.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2071 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2071 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2071 OB44 2 -1.050000 16.000000 - 3 ob 1 C2071 OB77 3 -1.050000 16.000000 - 4 ob 1 C2071 OB88 4 -1.050000 16.000000 - 5 obos 1 C2071 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2071 OBO66 6 -1.180800 16.000000 - 7 obts 1 C2071 OBT33 7 -1.168800 16.000000 - 8 obos 1 C2071 OBO22 8 -1.180800 16.000000 - 9 obts 1 C2071 OBT34 9 -1.168800 16.000000 - 10 ob 1 C2071 OB14 10 -1.050000 16.000000 - 11 obts 1 C2071 OBT43 11 -1.168800 16.000000 - 12 ob 1 C2071 OB85 12 -1.050000 16.000000 - 13 ob 1 C2071 OB78 13 -1.050000 16.000000 - 14 ob 1 C2071 OB58 14 -1.050000 16.000000 - 15 ob 1 C2071 OB67 15 -1.050000 16.000000 - 16 ob 1 C2071 OB56 16 -1.050000 16.000000 - 17 ob 1 C2071 OB76 17 -1.050000 16.000000 - 18 ob 1 C2071 OB12 18 -1.050000 16.000000 - 19 obts 1 C2071 OBT23 19 -1.168800 16.000000 - 20 ob 1 C2071 OB21 20 -1.050000 16.000000 - 21 st 1 C2071 ST1 21 2.100000 28.090000 - 22 st 1 C2071 ST4 22 2.100000 28.090000 - 23 st 1 C2071 ST7 23 2.100000 28.090000 - 24 st 1 C2071 ST8 24 2.100000 28.090000 - 25 st 1 C2071 ST5 25 2.100000 28.090000 - 26 st 1 C2071 ST6 26 2.100000 28.090000 - 27 fet 1 C2071 FET3 27 1.575000 55.850000 - 28 st 1 C2071 ST2 28 2.100000 28.090000 - 29 ho 1 C2071 HO3 29 0.425000 1.008000 - 30 ho 1 C2071 HO4 30 0.425000 1.008000 - 31 ho 1 C2071 HO2 31 0.425000 1.008000 - 32 ho 1 C2071 HO1 32 0.425000 1.008000 - 33 oh 1 C2071 OH3 33 -0.950000 16.000000 - 34 oh 1 C2071 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2071 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2071 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2071 AO4 37 1.575000 26.980000 - 38 ao 1 C2071 AO3 38 1.575000 26.980000 - 39 fe2 1 C2071 FE21 39 1.360000 55.850000 - 40 ao 1 C2071 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2072.gro b/package/ClayCode/data/data/UCS/CD21/C2072.gro deleted file mode 100644 index fd3015eb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2072.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2072 - 40 - 1C2072 OB11 1 0.317 0.847 0.506 - 1C2072OBO44 2 -0.155 0.225 0.507 - 1C2072OBO77 3 -0.053 0.400 0.294 - 1C2072OBO88 4 -0.097 0.125 0.294 - 1C2072 OB55 5 0.202 0.848 0.294 - 1C2072 OB66 6 0.164 0.574 0.294 - 1C2072OBT33 7 0.062 0.399 0.506 - 1C2072 OB22 8 0.106 0.673 0.507 - 1C2072OBT34 9 -0.031 0.293 0.730 - 1C2072 OB14 10 0.316 0.988 0.729 - 1C2072OBT43 11 0.229 0.342 0.706 - 1C2072 OB85 12 -0.221 0.057 0.070 - 1C2072 OB78 13 -0.052 0.259 0.071 - 1C2072 OB58 14 0.035 0.008 0.095 - 1C2072 OB67 15 0.040 0.505 0.070 - 1C2072 OB56 16 0.209 0.707 0.071 - 1C2072 OB76 17 0.296 0.457 0.095 - 1C2072 OB12 18 0.229 0.742 0.730 - 1C2072OBT23 19 0.061 0.539 0.729 - 1C2072 OB21 20 0.490 0.790 0.706 - 1C2072 ST1 21 0.336 0.840 0.668 - 1C2072 ST4 22 -0.170 0.238 0.669 - 1C2072 ST7 23 -0.072 0.407 0.132 - 1C2072 ST8 24 -0.082 0.112 0.131 - 1C2072 ST5 25 0.183 0.856 0.132 - 1C2072 ST6 26 0.179 0.561 0.131 - 1C2072 FET3 27 0.081 0.391 0.668 - 1C2072 ST2 28 0.091 0.686 0.669 - 1C2072 HO3 29 0.084 0.120 0.595 - 1C2072 HO4 30 0.181 0.230 0.205 - 1C2072 HO2 31 0.441 0.679 0.205 - 1C2072 HO1 32 0.344 0.568 0.595 - 1C2072 OHS3 33 0.101 0.122 0.499 - 1C2072 OHS4 34 0.163 0.228 0.301 - 1C2072 OH2 35 0.424 0.677 0.301 - 1C2072 OH1 36 0.362 0.570 0.499 - 1C2072 AO4 37 0.260 0.101 0.400 - 1C2072 MGO3 38 0.004 0.249 0.400 - 1C2072 AO1 39 0.265 0.698 0.400 - 1C2072 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2072.itp b/package/ClayCode/data/data/UCS/CD21/C2072.itp deleted file mode 100644 index a45f8fb2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2072.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2072 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2072 OB11 1 -1.055450 16.000000 - 2 obos 1 C2072 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2072 OBO77 3 -1.186250 16.000000 - 4 obos 1 C2072 OBO88 4 -1.186250 16.000000 - 5 ob 1 C2072 OB55 5 -1.055450 16.000000 - 6 ob 1 C2072 OB66 6 -1.055450 16.000000 - 7 obts 1 C2072 OBT33 7 -1.174250 16.000000 - 8 ob 1 C2072 OB22 8 -1.055450 16.000000 - 9 obts 1 C2072 OBT34 9 -1.174250 16.000000 - 10 ob 1 C2072 OB14 10 -1.055450 16.000000 - 11 obts 1 C2072 OBT43 11 -1.174250 16.000000 - 12 ob 1 C2072 OB85 12 -1.055450 16.000000 - 13 ob 1 C2072 OB78 13 -1.055450 16.000000 - 14 ob 1 C2072 OB58 14 -1.055450 16.000000 - 15 ob 1 C2072 OB67 15 -1.055450 16.000000 - 16 ob 1 C2072 OB56 16 -1.055450 16.000000 - 17 ob 1 C2072 OB76 17 -1.055450 16.000000 - 18 ob 1 C2072 OB12 18 -1.055450 16.000000 - 19 obts 1 C2072 OBT23 19 -1.174250 16.000000 - 20 ob 1 C2072 OB21 20 -1.055450 16.000000 - 21 st 1 C2072 ST1 21 2.100000 28.090000 - 22 st 1 C2072 ST4 22 2.100000 28.090000 - 23 st 1 C2072 ST7 23 2.100000 28.090000 - 24 st 1 C2072 ST8 24 2.100000 28.090000 - 25 st 1 C2072 ST5 25 2.100000 28.090000 - 26 st 1 C2072 ST6 26 2.100000 28.090000 - 27 fet 1 C2072 FET3 27 1.575000 55.850000 - 28 st 1 C2072 ST2 28 2.100000 28.090000 - 29 ho 1 C2072 HO3 29 0.425000 1.008000 - 30 ho 1 C2072 HO4 30 0.425000 1.008000 - 31 ho 1 C2072 HO2 31 0.425000 1.008000 - 32 ho 1 C2072 HO1 32 0.425000 1.008000 - 33 ohs 1 C2072 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2072 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2072 OH2 35 -0.955450 16.000000 - 36 oh 1 C2072 OH1 36 -0.955450 16.000000 - 37 ao 1 C2072 AO4 37 1.575000 26.980000 - 38 mgo 1 C2072 MGO3 38 1.360000 24.310000 - 39 ao 1 C2072 AO1 39 1.575000 26.980000 - 40 ao 1 C2072 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2073.gro b/package/ClayCode/data/data/UCS/CD21/C2073.gro deleted file mode 100644 index e8f35339..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2073.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2073 - 40 - 1C2073OBO11 1 0.317 0.847 0.506 - 1C2073 OB44 2 -0.155 0.225 0.507 - 1C2073 OB77 3 -0.053 0.400 0.294 - 1C2073 OB88 4 -0.097 0.125 0.294 - 1C2073OBO55 5 0.202 0.848 0.294 - 1C2073OBO66 6 0.164 0.574 0.294 - 1C2073OBT33 7 0.062 0.399 0.506 - 1C2073OBO22 8 0.106 0.673 0.507 - 1C2073OBT34 9 -0.031 0.293 0.730 - 1C2073 OB14 10 0.316 0.988 0.729 - 1C2073OBT43 11 0.229 0.342 0.706 - 1C2073 OB85 12 -0.221 0.057 0.070 - 1C2073 OB78 13 -0.052 0.259 0.071 - 1C2073 OB58 14 0.035 0.008 0.095 - 1C2073 OB67 15 0.040 0.505 0.070 - 1C2073 OB56 16 0.209 0.707 0.071 - 1C2073 OB76 17 0.296 0.457 0.095 - 1C2073 OB12 18 0.229 0.742 0.730 - 1C2073OBT23 19 0.061 0.539 0.729 - 1C2073 OB21 20 0.490 0.790 0.706 - 1C2073 ST1 21 0.336 0.840 0.668 - 1C2073 ST4 22 -0.170 0.238 0.669 - 1C2073 ST7 23 -0.072 0.407 0.132 - 1C2073 ST8 24 -0.082 0.112 0.131 - 1C2073 ST5 25 0.183 0.856 0.132 - 1C2073 ST6 26 0.179 0.561 0.131 - 1C2073 FET3 27 0.081 0.391 0.668 - 1C2073 ST2 28 0.091 0.686 0.669 - 1C2073 HO3 29 0.084 0.120 0.595 - 1C2073 HO4 30 0.181 0.230 0.205 - 1C2073 HO2 31 0.441 0.679 0.205 - 1C2073 HO1 32 0.344 0.568 0.595 - 1C2073 OH3 33 0.101 0.122 0.499 - 1C2073 OH4 34 0.163 0.228 0.301 - 1C2073 OHS2 35 0.424 0.677 0.301 - 1C2073 OHS1 36 0.362 0.570 0.499 - 1C2073 AO4 37 0.260 0.101 0.400 - 1C2073 AO3 38 0.004 0.249 0.400 - 1C2073 MGO1 39 0.265 0.698 0.400 - 1C2073 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2073.itp b/package/ClayCode/data/data/UCS/CD21/C2073.itp deleted file mode 100644 index 6c512450..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2073.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2073 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2073 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2073 OB44 2 -1.050000 16.000000 - 3 ob 1 C2073 OB77 3 -1.050000 16.000000 - 4 ob 1 C2073 OB88 4 -1.050000 16.000000 - 5 obos 1 C2073 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2073 OBO66 6 -1.180800 16.000000 - 7 obts 1 C2073 OBT33 7 -1.168800 16.000000 - 8 obos 1 C2073 OBO22 8 -1.180800 16.000000 - 9 obts 1 C2073 OBT34 9 -1.168800 16.000000 - 10 ob 1 C2073 OB14 10 -1.050000 16.000000 - 11 obts 1 C2073 OBT43 11 -1.168800 16.000000 - 12 ob 1 C2073 OB85 12 -1.050000 16.000000 - 13 ob 1 C2073 OB78 13 -1.050000 16.000000 - 14 ob 1 C2073 OB58 14 -1.050000 16.000000 - 15 ob 1 C2073 OB67 15 -1.050000 16.000000 - 16 ob 1 C2073 OB56 16 -1.050000 16.000000 - 17 ob 1 C2073 OB76 17 -1.050000 16.000000 - 18 ob 1 C2073 OB12 18 -1.050000 16.000000 - 19 obts 1 C2073 OBT23 19 -1.168800 16.000000 - 20 ob 1 C2073 OB21 20 -1.050000 16.000000 - 21 st 1 C2073 ST1 21 2.100000 28.090000 - 22 st 1 C2073 ST4 22 2.100000 28.090000 - 23 st 1 C2073 ST7 23 2.100000 28.090000 - 24 st 1 C2073 ST8 24 2.100000 28.090000 - 25 st 1 C2073 ST5 25 2.100000 28.090000 - 26 st 1 C2073 ST6 26 2.100000 28.090000 - 27 fet 1 C2073 FET3 27 1.575000 55.850000 - 28 st 1 C2073 ST2 28 2.100000 28.090000 - 29 ho 1 C2073 HO3 29 0.425000 1.008000 - 30 ho 1 C2073 HO4 30 0.425000 1.008000 - 31 ho 1 C2073 HO2 31 0.425000 1.008000 - 32 ho 1 C2073 HO1 32 0.425000 1.008000 - 33 oh 1 C2073 OH3 33 -0.950000 16.000000 - 34 oh 1 C2073 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2073 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2073 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2073 AO4 37 1.575000 26.980000 - 38 ao 1 C2073 AO3 38 1.575000 26.980000 - 39 mgo 1 C2073 MGO1 39 1.360000 24.310000 - 40 ao 1 C2073 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2074.gro b/package/ClayCode/data/data/UCS/CD21/C2074.gro deleted file mode 100644 index b391c64a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2074.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2074 - 40 - 1C2074 OB11 1 0.317 0.847 0.506 - 1C2074 OB44 2 -0.155 0.225 0.507 - 1C2074 OB77 3 -0.053 0.400 0.294 - 1C2074OBT88 4 -0.097 0.125 0.294 - 1C2074 OB55 5 0.202 0.848 0.294 - 1C2074OBT66 6 0.164 0.574 0.294 - 1C2074 OB33 7 0.062 0.399 0.506 - 1C2074 OB22 8 0.106 0.673 0.507 - 1C2074 OB34 9 -0.031 0.293 0.730 - 1C2074 OB14 10 0.316 0.988 0.729 - 1C2074 OB43 11 0.229 0.342 0.706 - 1C2074OBT85 12 -0.221 0.057 0.070 - 1C2074OBT78 13 -0.052 0.259 0.071 - 1C2074OBT58 14 0.035 0.008 0.095 - 1C2074OBT67 15 0.040 0.505 0.070 - 1C2074OBT56 16 0.209 0.707 0.071 - 1C2074OBT76 17 0.296 0.457 0.095 - 1C2074 OB12 18 0.229 0.742 0.730 - 1C2074 OB23 19 0.061 0.539 0.729 - 1C2074 OB21 20 0.490 0.790 0.706 - 1C2074 ST1 21 0.336 0.840 0.668 - 1C2074 ST4 22 -0.170 0.238 0.669 - 1C2074 ST7 23 -0.072 0.407 0.132 - 1C2074 FET8 24 -0.082 0.112 0.131 - 1C2074 ST5 25 0.183 0.856 0.132 - 1C2074 FET6 26 0.179 0.561 0.131 - 1C2074 ST3 27 0.081 0.391 0.668 - 1C2074 ST2 28 0.091 0.686 0.669 - 1C2074 HO3 29 0.084 0.120 0.595 - 1C2074 HO4 30 0.181 0.230 0.205 - 1C2074 HO2 31 0.441 0.679 0.205 - 1C2074 HO1 32 0.344 0.568 0.595 - 1C2074 OH3 33 0.101 0.122 0.499 - 1C2074 OH4 34 0.163 0.228 0.301 - 1C2074 OH2 35 0.424 0.677 0.301 - 1C2074 OH1 36 0.362 0.570 0.499 - 1C2074 AO4 37 0.260 0.101 0.400 - 1C2074 AO3 38 0.004 0.249 0.400 - 1C2074 AO1 39 0.265 0.698 0.400 - 1C2074 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2074.itp b/package/ClayCode/data/data/UCS/CD21/C2074.itp deleted file mode 100644 index 022cb5ce..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2074.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2074 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2074 OB11 1 -1.049983 16.000000 - 2 ob 1 C2074 OB44 2 -1.049983 16.000000 - 3 ob 1 C2074 OB77 3 -1.049983 16.000000 - 4 obts 1 C2074 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2074 OB55 5 -1.049983 16.000000 - 6 obts 1 C2074 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2074 OB33 7 -1.049983 16.000000 - 8 ob 1 C2074 OB22 8 -1.049983 16.000000 - 9 ob 1 C2074 OB34 9 -1.049983 16.000000 - 10 ob 1 C2074 OB14 10 -1.049983 16.000000 - 11 ob 1 C2074 OB43 11 -1.049983 16.000000 - 12 obts 1 C2074 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2074 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2074 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2074 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2074 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2074 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2074 OB12 18 -1.049983 16.000000 - 19 ob 1 C2074 OB23 19 -1.049983 16.000000 - 20 ob 1 C2074 OB21 20 -1.049983 16.000000 - 21 st 1 C2074 ST1 21 2.100000 28.090000 - 22 st 1 C2074 ST4 22 2.100000 28.090000 - 23 st 1 C2074 ST7 23 2.100000 28.090000 - 24 fet 1 C2074 FET8 24 1.575000 55.850000 - 25 st 1 C2074 ST5 25 2.100000 28.090000 - 26 fet 1 C2074 FET6 26 1.575000 55.850000 - 27 st 1 C2074 ST3 27 2.100000 28.090000 - 28 st 1 C2074 ST2 28 2.100000 28.090000 - 29 ho 1 C2074 HO3 29 0.425000 1.008000 - 30 ho 1 C2074 HO4 30 0.425000 1.008000 - 31 ho 1 C2074 HO2 31 0.425000 1.008000 - 32 ho 1 C2074 HO1 32 0.425000 1.008000 - 33 oh 1 C2074 OH3 33 -0.949985 16.000000 - 34 oh 1 C2074 OH4 34 -0.949985 16.000000 - 35 oh 1 C2074 OH2 35 -0.949985 16.000000 - 36 oh 1 C2074 OH1 36 -0.949985 16.000000 - 37 ao 1 C2074 AO4 37 1.575000 26.980000 - 38 ao 1 C2074 AO3 38 1.575000 26.980000 - 39 ao 1 C2074 AO1 39 1.575000 26.980000 - 40 ao 1 C2074 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2075.gro b/package/ClayCode/data/data/UCS/CD21/C2075.gro deleted file mode 100644 index 198897e8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2075.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2075 - 40 - 1C2075 OB11 1 0.317 0.847 0.506 - 1C2075 OB44 2 -0.155 0.225 0.507 - 1C2075 OB77 3 -0.053 0.400 0.294 - 1C2075OBT88 4 -0.097 0.125 0.294 - 1C2075 OB55 5 0.202 0.848 0.294 - 1C2075 OB66 6 0.164 0.574 0.294 - 1C2075 OB33 7 0.062 0.399 0.506 - 1C2075 OB22 8 0.106 0.673 0.507 - 1C2075 OB34 9 -0.031 0.293 0.730 - 1C2075 OB14 10 0.316 0.988 0.729 - 1C2075 OB43 11 0.229 0.342 0.706 - 1C2075OBT85 12 -0.221 0.057 0.070 - 1C2075OBT78 13 -0.052 0.259 0.071 - 1C2075OBT58 14 0.035 0.008 0.095 - 1C2075 OB67 15 0.040 0.505 0.070 - 1C2075 OB56 16 0.209 0.707 0.071 - 1C2075 OB76 17 0.296 0.457 0.095 - 1C2075 OB12 18 0.229 0.742 0.730 - 1C2075 OB23 19 0.061 0.539 0.729 - 1C2075 OB21 20 0.490 0.790 0.706 - 1C2075 ST1 21 0.336 0.840 0.668 - 1C2075 ST4 22 -0.170 0.238 0.669 - 1C2075 ST7 23 -0.072 0.407 0.132 - 1C2075 FET8 24 -0.082 0.112 0.131 - 1C2075 ST5 25 0.183 0.856 0.132 - 1C2075 ST6 26 0.179 0.561 0.131 - 1C2075 ST3 27 0.081 0.391 0.668 - 1C2075 ST2 28 0.091 0.686 0.669 - 1C2075 HO3 29 0.084 0.120 0.595 - 1C2075 HO4 30 0.181 0.230 0.205 - 1C2075 HO2 31 0.441 0.679 0.205 - 1C2075 HO1 32 0.344 0.568 0.595 - 1C2075 OH3 33 0.101 0.122 0.499 - 1C2075 OH4 34 0.163 0.228 0.301 - 1C2075 OH2 35 0.424 0.677 0.301 - 1C2075 OH1 36 0.362 0.570 0.499 - 1C2075 AO4 37 0.260 0.101 0.400 - 1C2075 FEO3 38 0.004 0.249 0.400 - 1C2075 AO1 39 0.265 0.698 0.400 - 1C2075 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2075.itp b/package/ClayCode/data/data/UCS/CD21/C2075.itp deleted file mode 100644 index ec85d2d1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2075.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2075 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2075 OB11 1 -1.049992 16.000000 - 2 ob 1 C2075 OB44 2 -1.049992 16.000000 - 3 ob 1 C2075 OB77 3 -1.049992 16.000000 - 4 obts 1 C2075 OBT88 4 -1.168792 16.000000 - 5 ob 1 C2075 OB55 5 -1.049992 16.000000 - 6 ob 1 C2075 OB66 6 -1.049992 16.000000 - 7 ob 1 C2075 OB33 7 -1.049992 16.000000 - 8 ob 1 C2075 OB22 8 -1.049992 16.000000 - 9 ob 1 C2075 OB34 9 -1.049992 16.000000 - 10 ob 1 C2075 OB14 10 -1.049992 16.000000 - 11 ob 1 C2075 OB43 11 -1.049992 16.000000 - 12 obts 1 C2075 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2075 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2075 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2075 OB67 15 -1.049992 16.000000 - 16 ob 1 C2075 OB56 16 -1.049992 16.000000 - 17 ob 1 C2075 OB76 17 -1.049992 16.000000 - 18 ob 1 C2075 OB12 18 -1.049992 16.000000 - 19 ob 1 C2075 OB23 19 -1.049992 16.000000 - 20 ob 1 C2075 OB21 20 -1.049992 16.000000 - 21 st 1 C2075 ST1 21 2.100000 28.090000 - 22 st 1 C2075 ST4 22 2.100000 28.090000 - 23 st 1 C2075 ST7 23 2.100000 28.090000 - 24 fet 1 C2075 FET8 24 1.575000 55.850000 - 25 st 1 C2075 ST5 25 2.100000 28.090000 - 26 st 1 C2075 ST6 26 2.100000 28.090000 - 27 st 1 C2075 ST3 27 2.100000 28.090000 - 28 st 1 C2075 ST2 28 2.100000 28.090000 - 29 ho 1 C2075 HO3 29 0.425000 1.008000 - 30 ho 1 C2075 HO4 30 0.425000 1.008000 - 31 ho 1 C2075 HO2 31 0.425000 1.008000 - 32 ho 1 C2075 HO1 32 0.425000 1.008000 - 33 oh 1 C2075 OH3 33 -0.949990 16.000000 - 34 oh 1 C2075 OH4 34 -0.949990 16.000000 - 35 oh 1 C2075 OH2 35 -0.949990 16.000000 - 36 oh 1 C2075 OH1 36 -0.949990 16.000000 - 37 ao 1 C2075 AO4 37 1.575000 26.980000 - 38 feo 1 C2075 FEO3 38 1.575000 55.850000 - 39 ao 1 C2075 AO1 39 1.575000 26.980000 - 40 ao 1 C2075 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2076.gro b/package/ClayCode/data/data/UCS/CD21/C2076.gro deleted file mode 100644 index 34853f90..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2076.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2076 - 40 - 1C2076 OB11 1 0.317 0.847 0.506 - 1C2076 OB44 2 -0.155 0.225 0.507 - 1C2076 OB77 3 -0.053 0.400 0.294 - 1C2076OBT88 4 -0.097 0.125 0.294 - 1C2076 OB55 5 0.202 0.848 0.294 - 1C2076 OB66 6 0.164 0.574 0.294 - 1C2076 OB33 7 0.062 0.399 0.506 - 1C2076 OB22 8 0.106 0.673 0.507 - 1C2076 OB34 9 -0.031 0.293 0.730 - 1C2076 OB14 10 0.316 0.988 0.729 - 1C2076 OB43 11 0.229 0.342 0.706 - 1C2076OBT85 12 -0.221 0.057 0.070 - 1C2076OBT78 13 -0.052 0.259 0.071 - 1C2076OBT58 14 0.035 0.008 0.095 - 1C2076 OB67 15 0.040 0.505 0.070 - 1C2076 OB56 16 0.209 0.707 0.071 - 1C2076 OB76 17 0.296 0.457 0.095 - 1C2076 OB12 18 0.229 0.742 0.730 - 1C2076 OB23 19 0.061 0.539 0.729 - 1C2076 OB21 20 0.490 0.790 0.706 - 1C2076 ST1 21 0.336 0.840 0.668 - 1C2076 ST4 22 -0.170 0.238 0.669 - 1C2076 ST7 23 -0.072 0.407 0.132 - 1C2076 FET8 24 -0.082 0.112 0.131 - 1C2076 ST5 25 0.183 0.856 0.132 - 1C2076 ST6 26 0.179 0.561 0.131 - 1C2076 ST3 27 0.081 0.391 0.668 - 1C2076 ST2 28 0.091 0.686 0.669 - 1C2076 HO3 29 0.084 0.120 0.595 - 1C2076 HO4 30 0.181 0.230 0.205 - 1C2076 HO2 31 0.441 0.679 0.205 - 1C2076 HO1 32 0.344 0.568 0.595 - 1C2076 OH3 33 0.101 0.122 0.499 - 1C2076 OH4 34 0.163 0.228 0.301 - 1C2076 OH2 35 0.424 0.677 0.301 - 1C2076 OH1 36 0.362 0.570 0.499 - 1C2076 AO4 37 0.260 0.101 0.400 - 1C2076 AO3 38 0.004 0.249 0.400 - 1C2076 FEO1 39 0.265 0.698 0.400 - 1C2076 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2076.itp b/package/ClayCode/data/data/UCS/CD21/C2076.itp deleted file mode 100644 index f23246cf..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2076.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2076 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2076 OB11 1 -1.049992 16.000000 - 2 ob 1 C2076 OB44 2 -1.049992 16.000000 - 3 ob 1 C2076 OB77 3 -1.049992 16.000000 - 4 obts 1 C2076 OBT88 4 -1.168792 16.000000 - 5 ob 1 C2076 OB55 5 -1.049992 16.000000 - 6 ob 1 C2076 OB66 6 -1.049992 16.000000 - 7 ob 1 C2076 OB33 7 -1.049992 16.000000 - 8 ob 1 C2076 OB22 8 -1.049992 16.000000 - 9 ob 1 C2076 OB34 9 -1.049992 16.000000 - 10 ob 1 C2076 OB14 10 -1.049992 16.000000 - 11 ob 1 C2076 OB43 11 -1.049992 16.000000 - 12 obts 1 C2076 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2076 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2076 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2076 OB67 15 -1.049992 16.000000 - 16 ob 1 C2076 OB56 16 -1.049992 16.000000 - 17 ob 1 C2076 OB76 17 -1.049992 16.000000 - 18 ob 1 C2076 OB12 18 -1.049992 16.000000 - 19 ob 1 C2076 OB23 19 -1.049992 16.000000 - 20 ob 1 C2076 OB21 20 -1.049992 16.000000 - 21 st 1 C2076 ST1 21 2.100000 28.090000 - 22 st 1 C2076 ST4 22 2.100000 28.090000 - 23 st 1 C2076 ST7 23 2.100000 28.090000 - 24 fet 1 C2076 FET8 24 1.575000 55.850000 - 25 st 1 C2076 ST5 25 2.100000 28.090000 - 26 st 1 C2076 ST6 26 2.100000 28.090000 - 27 st 1 C2076 ST3 27 2.100000 28.090000 - 28 st 1 C2076 ST2 28 2.100000 28.090000 - 29 ho 1 C2076 HO3 29 0.425000 1.008000 - 30 ho 1 C2076 HO4 30 0.425000 1.008000 - 31 ho 1 C2076 HO2 31 0.425000 1.008000 - 32 ho 1 C2076 HO1 32 0.425000 1.008000 - 33 oh 1 C2076 OH3 33 -0.949990 16.000000 - 34 oh 1 C2076 OH4 34 -0.949990 16.000000 - 35 oh 1 C2076 OH2 35 -0.949990 16.000000 - 36 oh 1 C2076 OH1 36 -0.949990 16.000000 - 37 ao 1 C2076 AO4 37 1.575000 26.980000 - 38 ao 1 C2076 AO3 38 1.575000 26.980000 - 39 feo 1 C2076 FEO1 39 1.575000 55.850000 - 40 ao 1 C2076 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2077.gro b/package/ClayCode/data/data/UCS/CD21/C2077.gro deleted file mode 100644 index 1cdbeebc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2077.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2077 - 40 - 1C2077 OB11 1 0.317 0.847 0.506 - 1C2077OBO44 2 -0.155 0.225 0.507 - 1C2077OBO77 3 -0.053 0.400 0.294 - 1C2077OBT88 4 -0.097 0.125 0.294 - 1C2077 OB55 5 0.202 0.848 0.294 - 1C2077 OB66 6 0.164 0.574 0.294 - 1C2077OBO33 7 0.062 0.399 0.506 - 1C2077 OB22 8 0.106 0.673 0.507 - 1C2077 OB34 9 -0.031 0.293 0.730 - 1C2077 OB14 10 0.316 0.988 0.729 - 1C2077 OB43 11 0.229 0.342 0.706 - 1C2077OBT85 12 -0.221 0.057 0.070 - 1C2077OBT78 13 -0.052 0.259 0.071 - 1C2077OBT58 14 0.035 0.008 0.095 - 1C2077 OB67 15 0.040 0.505 0.070 - 1C2077 OB56 16 0.209 0.707 0.071 - 1C2077 OB76 17 0.296 0.457 0.095 - 1C2077 OB12 18 0.229 0.742 0.730 - 1C2077 OB23 19 0.061 0.539 0.729 - 1C2077 OB21 20 0.490 0.790 0.706 - 1C2077 ST1 21 0.336 0.840 0.668 - 1C2077 ST4 22 -0.170 0.238 0.669 - 1C2077 ST7 23 -0.072 0.407 0.132 - 1C2077 FET8 24 -0.082 0.112 0.131 - 1C2077 ST5 25 0.183 0.856 0.132 - 1C2077 ST6 26 0.179 0.561 0.131 - 1C2077 ST3 27 0.081 0.391 0.668 - 1C2077 ST2 28 0.091 0.686 0.669 - 1C2077 HO3 29 0.084 0.120 0.595 - 1C2077 HO4 30 0.181 0.230 0.205 - 1C2077 HO2 31 0.441 0.679 0.205 - 1C2077 HO1 32 0.344 0.568 0.595 - 1C2077 OHS3 33 0.101 0.122 0.499 - 1C2077 OHS4 34 0.163 0.228 0.301 - 1C2077 OH2 35 0.424 0.677 0.301 - 1C2077 OH1 36 0.362 0.570 0.499 - 1C2077 AO4 37 0.260 0.101 0.400 - 1C2077 FE23 38 0.004 0.249 0.400 - 1C2077 AO1 39 0.265 0.698 0.400 - 1C2077 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2077.itp b/package/ClayCode/data/data/UCS/CD21/C2077.itp deleted file mode 100644 index 503c8e8c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2077.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2077 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2077 OB11 1 -1.055450 16.000000 - 2 obos 1 C2077 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2077 OBO77 3 -1.186250 16.000000 - 4 obts 1 C2077 OBT88 4 -1.174250 16.000000 - 5 ob 1 C2077 OB55 5 -1.055450 16.000000 - 6 ob 1 C2077 OB66 6 -1.055450 16.000000 - 7 obos 1 C2077 OBO33 7 -1.186250 16.000000 - 8 ob 1 C2077 OB22 8 -1.055450 16.000000 - 9 ob 1 C2077 OB34 9 -1.055450 16.000000 - 10 ob 1 C2077 OB14 10 -1.055450 16.000000 - 11 ob 1 C2077 OB43 11 -1.055450 16.000000 - 12 obts 1 C2077 OBT85 12 -1.174250 16.000000 - 13 obts 1 C2077 OBT78 13 -1.174250 16.000000 - 14 obts 1 C2077 OBT58 14 -1.174250 16.000000 - 15 ob 1 C2077 OB67 15 -1.055450 16.000000 - 16 ob 1 C2077 OB56 16 -1.055450 16.000000 - 17 ob 1 C2077 OB76 17 -1.055450 16.000000 - 18 ob 1 C2077 OB12 18 -1.055450 16.000000 - 19 ob 1 C2077 OB23 19 -1.055450 16.000000 - 20 ob 1 C2077 OB21 20 -1.055450 16.000000 - 21 st 1 C2077 ST1 21 2.100000 28.090000 - 22 st 1 C2077 ST4 22 2.100000 28.090000 - 23 st 1 C2077 ST7 23 2.100000 28.090000 - 24 fet 1 C2077 FET8 24 1.575000 55.850000 - 25 st 1 C2077 ST5 25 2.100000 28.090000 - 26 st 1 C2077 ST6 26 2.100000 28.090000 - 27 st 1 C2077 ST3 27 2.100000 28.090000 - 28 st 1 C2077 ST2 28 2.100000 28.090000 - 29 ho 1 C2077 HO3 29 0.425000 1.008000 - 30 ho 1 C2077 HO4 30 0.425000 1.008000 - 31 ho 1 C2077 HO2 31 0.425000 1.008000 - 32 ho 1 C2077 HO1 32 0.425000 1.008000 - 33 ohs 1 C2077 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2077 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2077 OH2 35 -0.955450 16.000000 - 36 oh 1 C2077 OH1 36 -0.955450 16.000000 - 37 ao 1 C2077 AO4 37 1.575000 26.980000 - 38 fe2 1 C2077 FE23 38 1.360000 55.850000 - 39 ao 1 C2077 AO1 39 1.575000 26.980000 - 40 ao 1 C2077 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2078.gro b/package/ClayCode/data/data/UCS/CD21/C2078.gro deleted file mode 100644 index 591eb5f1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2078.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2078 - 40 - 1C2078OBO11 1 0.317 0.847 0.506 - 1C2078 OB44 2 -0.155 0.225 0.507 - 1C2078 OB77 3 -0.053 0.400 0.294 - 1C2078OBT88 4 -0.097 0.125 0.294 - 1C2078OBO55 5 0.202 0.848 0.294 - 1C2078OBO66 6 0.164 0.574 0.294 - 1C2078 OB33 7 0.062 0.399 0.506 - 1C2078OBO22 8 0.106 0.673 0.507 - 1C2078 OB34 9 -0.031 0.293 0.730 - 1C2078 OB14 10 0.316 0.988 0.729 - 1C2078 OB43 11 0.229 0.342 0.706 - 1C2078OBT85 12 -0.221 0.057 0.070 - 1C2078OBT78 13 -0.052 0.259 0.071 - 1C2078OBT58 14 0.035 0.008 0.095 - 1C2078 OB67 15 0.040 0.505 0.070 - 1C2078 OB56 16 0.209 0.707 0.071 - 1C2078 OB76 17 0.296 0.457 0.095 - 1C2078 OB12 18 0.229 0.742 0.730 - 1C2078 OB23 19 0.061 0.539 0.729 - 1C2078 OB21 20 0.490 0.790 0.706 - 1C2078 ST1 21 0.336 0.840 0.668 - 1C2078 ST4 22 -0.170 0.238 0.669 - 1C2078 ST7 23 -0.072 0.407 0.132 - 1C2078 FET8 24 -0.082 0.112 0.131 - 1C2078 ST5 25 0.183 0.856 0.132 - 1C2078 ST6 26 0.179 0.561 0.131 - 1C2078 ST3 27 0.081 0.391 0.668 - 1C2078 ST2 28 0.091 0.686 0.669 - 1C2078 HO3 29 0.084 0.120 0.595 - 1C2078 HO4 30 0.181 0.230 0.205 - 1C2078 HO2 31 0.441 0.679 0.205 - 1C2078 HO1 32 0.344 0.568 0.595 - 1C2078 OH3 33 0.101 0.122 0.499 - 1C2078 OH4 34 0.163 0.228 0.301 - 1C2078 OHS2 35 0.424 0.677 0.301 - 1C2078 OHS1 36 0.362 0.570 0.499 - 1C2078 AO4 37 0.260 0.101 0.400 - 1C2078 AO3 38 0.004 0.249 0.400 - 1C2078 FE21 39 0.265 0.698 0.400 - 1C2078 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2078.itp b/package/ClayCode/data/data/UCS/CD21/C2078.itp deleted file mode 100644 index 146fab2b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2078.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2078 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2078 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2078 OB44 2 -1.050000 16.000000 - 3 ob 1 C2078 OB77 3 -1.050000 16.000000 - 4 obts 1 C2078 OBT88 4 -1.168800 16.000000 - 5 obos 1 C2078 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2078 OBO66 6 -1.180800 16.000000 - 7 ob 1 C2078 OB33 7 -1.050000 16.000000 - 8 obos 1 C2078 OBO22 8 -1.180800 16.000000 - 9 ob 1 C2078 OB34 9 -1.050000 16.000000 - 10 ob 1 C2078 OB14 10 -1.050000 16.000000 - 11 ob 1 C2078 OB43 11 -1.050000 16.000000 - 12 obts 1 C2078 OBT85 12 -1.168800 16.000000 - 13 obts 1 C2078 OBT78 13 -1.168800 16.000000 - 14 obts 1 C2078 OBT58 14 -1.168800 16.000000 - 15 ob 1 C2078 OB67 15 -1.050000 16.000000 - 16 ob 1 C2078 OB56 16 -1.050000 16.000000 - 17 ob 1 C2078 OB76 17 -1.050000 16.000000 - 18 ob 1 C2078 OB12 18 -1.050000 16.000000 - 19 ob 1 C2078 OB23 19 -1.050000 16.000000 - 20 ob 1 C2078 OB21 20 -1.050000 16.000000 - 21 st 1 C2078 ST1 21 2.100000 28.090000 - 22 st 1 C2078 ST4 22 2.100000 28.090000 - 23 st 1 C2078 ST7 23 2.100000 28.090000 - 24 fet 1 C2078 FET8 24 1.575000 55.850000 - 25 st 1 C2078 ST5 25 2.100000 28.090000 - 26 st 1 C2078 ST6 26 2.100000 28.090000 - 27 st 1 C2078 ST3 27 2.100000 28.090000 - 28 st 1 C2078 ST2 28 2.100000 28.090000 - 29 ho 1 C2078 HO3 29 0.425000 1.008000 - 30 ho 1 C2078 HO4 30 0.425000 1.008000 - 31 ho 1 C2078 HO2 31 0.425000 1.008000 - 32 ho 1 C2078 HO1 32 0.425000 1.008000 - 33 oh 1 C2078 OH3 33 -0.950000 16.000000 - 34 oh 1 C2078 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2078 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2078 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2078 AO4 37 1.575000 26.980000 - 38 ao 1 C2078 AO3 38 1.575000 26.980000 - 39 fe2 1 C2078 FE21 39 1.360000 55.850000 - 40 ao 1 C2078 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2079.gro b/package/ClayCode/data/data/UCS/CD21/C2079.gro deleted file mode 100644 index 9311e083..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2079.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2079 - 40 - 1C2079 OB11 1 0.317 0.847 0.506 - 1C2079OBO44 2 -0.155 0.225 0.507 - 1C2079OBO77 3 -0.053 0.400 0.294 - 1C2079OBT88 4 -0.097 0.125 0.294 - 1C2079 OB55 5 0.202 0.848 0.294 - 1C2079 OB66 6 0.164 0.574 0.294 - 1C2079OBO33 7 0.062 0.399 0.506 - 1C2079 OB22 8 0.106 0.673 0.507 - 1C2079 OB34 9 -0.031 0.293 0.730 - 1C2079 OB14 10 0.316 0.988 0.729 - 1C2079 OB43 11 0.229 0.342 0.706 - 1C2079OBT85 12 -0.221 0.057 0.070 - 1C2079OBT78 13 -0.052 0.259 0.071 - 1C2079OBT58 14 0.035 0.008 0.095 - 1C2079 OB67 15 0.040 0.505 0.070 - 1C2079 OB56 16 0.209 0.707 0.071 - 1C2079 OB76 17 0.296 0.457 0.095 - 1C2079 OB12 18 0.229 0.742 0.730 - 1C2079 OB23 19 0.061 0.539 0.729 - 1C2079 OB21 20 0.490 0.790 0.706 - 1C2079 ST1 21 0.336 0.840 0.668 - 1C2079 ST4 22 -0.170 0.238 0.669 - 1C2079 ST7 23 -0.072 0.407 0.132 - 1C2079 FET8 24 -0.082 0.112 0.131 - 1C2079 ST5 25 0.183 0.856 0.132 - 1C2079 ST6 26 0.179 0.561 0.131 - 1C2079 ST3 27 0.081 0.391 0.668 - 1C2079 ST2 28 0.091 0.686 0.669 - 1C2079 HO3 29 0.084 0.120 0.595 - 1C2079 HO4 30 0.181 0.230 0.205 - 1C2079 HO2 31 0.441 0.679 0.205 - 1C2079 HO1 32 0.344 0.568 0.595 - 1C2079 OHS3 33 0.101 0.122 0.499 - 1C2079 OHS4 34 0.163 0.228 0.301 - 1C2079 OH2 35 0.424 0.677 0.301 - 1C2079 OH1 36 0.362 0.570 0.499 - 1C2079 AO4 37 0.260 0.101 0.400 - 1C2079 MGO3 38 0.004 0.249 0.400 - 1C2079 AO1 39 0.265 0.698 0.400 - 1C2079 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2079.itp b/package/ClayCode/data/data/UCS/CD21/C2079.itp deleted file mode 100644 index 4f929988..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2079.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2079 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2079 OB11 1 -1.055450 16.000000 - 2 obos 1 C2079 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2079 OBO77 3 -1.186250 16.000000 - 4 obts 1 C2079 OBT88 4 -1.174250 16.000000 - 5 ob 1 C2079 OB55 5 -1.055450 16.000000 - 6 ob 1 C2079 OB66 6 -1.055450 16.000000 - 7 obos 1 C2079 OBO33 7 -1.186250 16.000000 - 8 ob 1 C2079 OB22 8 -1.055450 16.000000 - 9 ob 1 C2079 OB34 9 -1.055450 16.000000 - 10 ob 1 C2079 OB14 10 -1.055450 16.000000 - 11 ob 1 C2079 OB43 11 -1.055450 16.000000 - 12 obts 1 C2079 OBT85 12 -1.174250 16.000000 - 13 obts 1 C2079 OBT78 13 -1.174250 16.000000 - 14 obts 1 C2079 OBT58 14 -1.174250 16.000000 - 15 ob 1 C2079 OB67 15 -1.055450 16.000000 - 16 ob 1 C2079 OB56 16 -1.055450 16.000000 - 17 ob 1 C2079 OB76 17 -1.055450 16.000000 - 18 ob 1 C2079 OB12 18 -1.055450 16.000000 - 19 ob 1 C2079 OB23 19 -1.055450 16.000000 - 20 ob 1 C2079 OB21 20 -1.055450 16.000000 - 21 st 1 C2079 ST1 21 2.100000 28.090000 - 22 st 1 C2079 ST4 22 2.100000 28.090000 - 23 st 1 C2079 ST7 23 2.100000 28.090000 - 24 fet 1 C2079 FET8 24 1.575000 55.850000 - 25 st 1 C2079 ST5 25 2.100000 28.090000 - 26 st 1 C2079 ST6 26 2.100000 28.090000 - 27 st 1 C2079 ST3 27 2.100000 28.090000 - 28 st 1 C2079 ST2 28 2.100000 28.090000 - 29 ho 1 C2079 HO3 29 0.425000 1.008000 - 30 ho 1 C2079 HO4 30 0.425000 1.008000 - 31 ho 1 C2079 HO2 31 0.425000 1.008000 - 32 ho 1 C2079 HO1 32 0.425000 1.008000 - 33 ohs 1 C2079 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2079 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2079 OH2 35 -0.955450 16.000000 - 36 oh 1 C2079 OH1 36 -0.955450 16.000000 - 37 ao 1 C2079 AO4 37 1.575000 26.980000 - 38 mgo 1 C2079 MGO3 38 1.360000 24.310000 - 39 ao 1 C2079 AO1 39 1.575000 26.980000 - 40 ao 1 C2079 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2080.gro b/package/ClayCode/data/data/UCS/CD21/C2080.gro deleted file mode 100644 index 8fe71ca8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2080.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2080 - 40 - 1C2080OBO11 1 0.317 0.847 0.506 - 1C2080 OB44 2 -0.155 0.225 0.507 - 1C2080 OB77 3 -0.053 0.400 0.294 - 1C2080OBT88 4 -0.097 0.125 0.294 - 1C2080OBO55 5 0.202 0.848 0.294 - 1C2080OBO66 6 0.164 0.574 0.294 - 1C2080 OB33 7 0.062 0.399 0.506 - 1C2080OBO22 8 0.106 0.673 0.507 - 1C2080 OB34 9 -0.031 0.293 0.730 - 1C2080 OB14 10 0.316 0.988 0.729 - 1C2080 OB43 11 0.229 0.342 0.706 - 1C2080OBT85 12 -0.221 0.057 0.070 - 1C2080OBT78 13 -0.052 0.259 0.071 - 1C2080OBT58 14 0.035 0.008 0.095 - 1C2080 OB67 15 0.040 0.505 0.070 - 1C2080 OB56 16 0.209 0.707 0.071 - 1C2080 OB76 17 0.296 0.457 0.095 - 1C2080 OB12 18 0.229 0.742 0.730 - 1C2080 OB23 19 0.061 0.539 0.729 - 1C2080 OB21 20 0.490 0.790 0.706 - 1C2080 ST1 21 0.336 0.840 0.668 - 1C2080 ST4 22 -0.170 0.238 0.669 - 1C2080 ST7 23 -0.072 0.407 0.132 - 1C2080 FET8 24 -0.082 0.112 0.131 - 1C2080 ST5 25 0.183 0.856 0.132 - 1C2080 ST6 26 0.179 0.561 0.131 - 1C2080 ST3 27 0.081 0.391 0.668 - 1C2080 ST2 28 0.091 0.686 0.669 - 1C2080 HO3 29 0.084 0.120 0.595 - 1C2080 HO4 30 0.181 0.230 0.205 - 1C2080 HO2 31 0.441 0.679 0.205 - 1C2080 HO1 32 0.344 0.568 0.595 - 1C2080 OH3 33 0.101 0.122 0.499 - 1C2080 OH4 34 0.163 0.228 0.301 - 1C2080 OHS2 35 0.424 0.677 0.301 - 1C2080 OHS1 36 0.362 0.570 0.499 - 1C2080 AO4 37 0.260 0.101 0.400 - 1C2080 AO3 38 0.004 0.249 0.400 - 1C2080 MGO1 39 0.265 0.698 0.400 - 1C2080 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2080.itp b/package/ClayCode/data/data/UCS/CD21/C2080.itp deleted file mode 100644 index e668e326..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2080.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2080 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2080 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2080 OB44 2 -1.050000 16.000000 - 3 ob 1 C2080 OB77 3 -1.050000 16.000000 - 4 obts 1 C2080 OBT88 4 -1.168800 16.000000 - 5 obos 1 C2080 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2080 OBO66 6 -1.180800 16.000000 - 7 ob 1 C2080 OB33 7 -1.050000 16.000000 - 8 obos 1 C2080 OBO22 8 -1.180800 16.000000 - 9 ob 1 C2080 OB34 9 -1.050000 16.000000 - 10 ob 1 C2080 OB14 10 -1.050000 16.000000 - 11 ob 1 C2080 OB43 11 -1.050000 16.000000 - 12 obts 1 C2080 OBT85 12 -1.168800 16.000000 - 13 obts 1 C2080 OBT78 13 -1.168800 16.000000 - 14 obts 1 C2080 OBT58 14 -1.168800 16.000000 - 15 ob 1 C2080 OB67 15 -1.050000 16.000000 - 16 ob 1 C2080 OB56 16 -1.050000 16.000000 - 17 ob 1 C2080 OB76 17 -1.050000 16.000000 - 18 ob 1 C2080 OB12 18 -1.050000 16.000000 - 19 ob 1 C2080 OB23 19 -1.050000 16.000000 - 20 ob 1 C2080 OB21 20 -1.050000 16.000000 - 21 st 1 C2080 ST1 21 2.100000 28.090000 - 22 st 1 C2080 ST4 22 2.100000 28.090000 - 23 st 1 C2080 ST7 23 2.100000 28.090000 - 24 fet 1 C2080 FET8 24 1.575000 55.850000 - 25 st 1 C2080 ST5 25 2.100000 28.090000 - 26 st 1 C2080 ST6 26 2.100000 28.090000 - 27 st 1 C2080 ST3 27 2.100000 28.090000 - 28 st 1 C2080 ST2 28 2.100000 28.090000 - 29 ho 1 C2080 HO3 29 0.425000 1.008000 - 30 ho 1 C2080 HO4 30 0.425000 1.008000 - 31 ho 1 C2080 HO2 31 0.425000 1.008000 - 32 ho 1 C2080 HO1 32 0.425000 1.008000 - 33 oh 1 C2080 OH3 33 -0.950000 16.000000 - 34 oh 1 C2080 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2080 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2080 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2080 AO4 37 1.575000 26.980000 - 38 ao 1 C2080 AO3 38 1.575000 26.980000 - 39 mgo 1 C2080 MGO1 39 1.360000 24.310000 - 40 ao 1 C2080 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2081.gro b/package/ClayCode/data/data/UCS/CD21/C2081.gro deleted file mode 100644 index 1ac31894..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2081.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2081 - 40 - 1C2081 OB11 1 0.317 0.847 0.506 - 1C2081 OB44 2 -0.155 0.225 0.507 - 1C2081 OB77 3 -0.053 0.400 0.294 - 1C2081 OB88 4 -0.097 0.125 0.294 - 1C2081 OB55 5 0.202 0.848 0.294 - 1C2081OBT66 6 0.164 0.574 0.294 - 1C2081 OB33 7 0.062 0.399 0.506 - 1C2081 OB22 8 0.106 0.673 0.507 - 1C2081 OB34 9 -0.031 0.293 0.730 - 1C2081 OB14 10 0.316 0.988 0.729 - 1C2081 OB43 11 0.229 0.342 0.706 - 1C2081 OB85 12 -0.221 0.057 0.070 - 1C2081 OB78 13 -0.052 0.259 0.071 - 1C2081 OB58 14 0.035 0.008 0.095 - 1C2081OBT67 15 0.040 0.505 0.070 - 1C2081OBT56 16 0.209 0.707 0.071 - 1C2081OBT76 17 0.296 0.457 0.095 - 1C2081 OB12 18 0.229 0.742 0.730 - 1C2081 OB23 19 0.061 0.539 0.729 - 1C2081 OB21 20 0.490 0.790 0.706 - 1C2081 ST1 21 0.336 0.840 0.668 - 1C2081 ST4 22 -0.170 0.238 0.669 - 1C2081 ST7 23 -0.072 0.407 0.132 - 1C2081 ST8 24 -0.082 0.112 0.131 - 1C2081 ST5 25 0.183 0.856 0.132 - 1C2081 FET6 26 0.179 0.561 0.131 - 1C2081 ST3 27 0.081 0.391 0.668 - 1C2081 ST2 28 0.091 0.686 0.669 - 1C2081 HO3 29 0.084 0.120 0.595 - 1C2081 HO4 30 0.181 0.230 0.205 - 1C2081 HO2 31 0.441 0.679 0.205 - 1C2081 HO1 32 0.344 0.568 0.595 - 1C2081 OH3 33 0.101 0.122 0.499 - 1C2081 OH4 34 0.163 0.228 0.301 - 1C2081 OH2 35 0.424 0.677 0.301 - 1C2081 OH1 36 0.362 0.570 0.499 - 1C2081 AO4 37 0.260 0.101 0.400 - 1C2081 FEO3 38 0.004 0.249 0.400 - 1C2081 AO1 39 0.265 0.698 0.400 - 1C2081 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2081.itp b/package/ClayCode/data/data/UCS/CD21/C2081.itp deleted file mode 100644 index f647c056..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2081.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2081 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2081 OB11 1 -1.049992 16.000000 - 2 ob 1 C2081 OB44 2 -1.049992 16.000000 - 3 ob 1 C2081 OB77 3 -1.049992 16.000000 - 4 ob 1 C2081 OB88 4 -1.049992 16.000000 - 5 ob 1 C2081 OB55 5 -1.049992 16.000000 - 6 obts 1 C2081 OBT66 6 -1.168792 16.000000 - 7 ob 1 C2081 OB33 7 -1.049992 16.000000 - 8 ob 1 C2081 OB22 8 -1.049992 16.000000 - 9 ob 1 C2081 OB34 9 -1.049992 16.000000 - 10 ob 1 C2081 OB14 10 -1.049992 16.000000 - 11 ob 1 C2081 OB43 11 -1.049992 16.000000 - 12 ob 1 C2081 OB85 12 -1.049992 16.000000 - 13 ob 1 C2081 OB78 13 -1.049992 16.000000 - 14 ob 1 C2081 OB58 14 -1.049992 16.000000 - 15 obts 1 C2081 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2081 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2081 OBT76 17 -1.168792 16.000000 - 18 ob 1 C2081 OB12 18 -1.049992 16.000000 - 19 ob 1 C2081 OB23 19 -1.049992 16.000000 - 20 ob 1 C2081 OB21 20 -1.049992 16.000000 - 21 st 1 C2081 ST1 21 2.100000 28.090000 - 22 st 1 C2081 ST4 22 2.100000 28.090000 - 23 st 1 C2081 ST7 23 2.100000 28.090000 - 24 st 1 C2081 ST8 24 2.100000 28.090000 - 25 st 1 C2081 ST5 25 2.100000 28.090000 - 26 fet 1 C2081 FET6 26 1.575000 55.850000 - 27 st 1 C2081 ST3 27 2.100000 28.090000 - 28 st 1 C2081 ST2 28 2.100000 28.090000 - 29 ho 1 C2081 HO3 29 0.425000 1.008000 - 30 ho 1 C2081 HO4 30 0.425000 1.008000 - 31 ho 1 C2081 HO2 31 0.425000 1.008000 - 32 ho 1 C2081 HO1 32 0.425000 1.008000 - 33 oh 1 C2081 OH3 33 -0.949990 16.000000 - 34 oh 1 C2081 OH4 34 -0.949990 16.000000 - 35 oh 1 C2081 OH2 35 -0.949990 16.000000 - 36 oh 1 C2081 OH1 36 -0.949990 16.000000 - 37 ao 1 C2081 AO4 37 1.575000 26.980000 - 38 feo 1 C2081 FEO3 38 1.575000 55.850000 - 39 ao 1 C2081 AO1 39 1.575000 26.980000 - 40 ao 1 C2081 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2082.gro b/package/ClayCode/data/data/UCS/CD21/C2082.gro deleted file mode 100644 index 85fbb100..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2082.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2082 - 40 - 1C2082 OB11 1 0.317 0.847 0.506 - 1C2082 OB44 2 -0.155 0.225 0.507 - 1C2082 OB77 3 -0.053 0.400 0.294 - 1C2082 OB88 4 -0.097 0.125 0.294 - 1C2082 OB55 5 0.202 0.848 0.294 - 1C2082OBT66 6 0.164 0.574 0.294 - 1C2082 OB33 7 0.062 0.399 0.506 - 1C2082 OB22 8 0.106 0.673 0.507 - 1C2082 OB34 9 -0.031 0.293 0.730 - 1C2082 OB14 10 0.316 0.988 0.729 - 1C2082 OB43 11 0.229 0.342 0.706 - 1C2082 OB85 12 -0.221 0.057 0.070 - 1C2082 OB78 13 -0.052 0.259 0.071 - 1C2082 OB58 14 0.035 0.008 0.095 - 1C2082OBT67 15 0.040 0.505 0.070 - 1C2082OBT56 16 0.209 0.707 0.071 - 1C2082OBT76 17 0.296 0.457 0.095 - 1C2082 OB12 18 0.229 0.742 0.730 - 1C2082 OB23 19 0.061 0.539 0.729 - 1C2082 OB21 20 0.490 0.790 0.706 - 1C2082 ST1 21 0.336 0.840 0.668 - 1C2082 ST4 22 -0.170 0.238 0.669 - 1C2082 ST7 23 -0.072 0.407 0.132 - 1C2082 ST8 24 -0.082 0.112 0.131 - 1C2082 ST5 25 0.183 0.856 0.132 - 1C2082 FET6 26 0.179 0.561 0.131 - 1C2082 ST3 27 0.081 0.391 0.668 - 1C2082 ST2 28 0.091 0.686 0.669 - 1C2082 HO3 29 0.084 0.120 0.595 - 1C2082 HO4 30 0.181 0.230 0.205 - 1C2082 HO2 31 0.441 0.679 0.205 - 1C2082 HO1 32 0.344 0.568 0.595 - 1C2082 OH3 33 0.101 0.122 0.499 - 1C2082 OH4 34 0.163 0.228 0.301 - 1C2082 OH2 35 0.424 0.677 0.301 - 1C2082 OH1 36 0.362 0.570 0.499 - 1C2082 AO4 37 0.260 0.101 0.400 - 1C2082 AO3 38 0.004 0.249 0.400 - 1C2082 FEO1 39 0.265 0.698 0.400 - 1C2082 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2082.itp b/package/ClayCode/data/data/UCS/CD21/C2082.itp deleted file mode 100644 index 32f44262..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2082.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2082 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2082 OB11 1 -1.049992 16.000000 - 2 ob 1 C2082 OB44 2 -1.049992 16.000000 - 3 ob 1 C2082 OB77 3 -1.049992 16.000000 - 4 ob 1 C2082 OB88 4 -1.049992 16.000000 - 5 ob 1 C2082 OB55 5 -1.049992 16.000000 - 6 obts 1 C2082 OBT66 6 -1.168792 16.000000 - 7 ob 1 C2082 OB33 7 -1.049992 16.000000 - 8 ob 1 C2082 OB22 8 -1.049992 16.000000 - 9 ob 1 C2082 OB34 9 -1.049992 16.000000 - 10 ob 1 C2082 OB14 10 -1.049992 16.000000 - 11 ob 1 C2082 OB43 11 -1.049992 16.000000 - 12 ob 1 C2082 OB85 12 -1.049992 16.000000 - 13 ob 1 C2082 OB78 13 -1.049992 16.000000 - 14 ob 1 C2082 OB58 14 -1.049992 16.000000 - 15 obts 1 C2082 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2082 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2082 OBT76 17 -1.168792 16.000000 - 18 ob 1 C2082 OB12 18 -1.049992 16.000000 - 19 ob 1 C2082 OB23 19 -1.049992 16.000000 - 20 ob 1 C2082 OB21 20 -1.049992 16.000000 - 21 st 1 C2082 ST1 21 2.100000 28.090000 - 22 st 1 C2082 ST4 22 2.100000 28.090000 - 23 st 1 C2082 ST7 23 2.100000 28.090000 - 24 st 1 C2082 ST8 24 2.100000 28.090000 - 25 st 1 C2082 ST5 25 2.100000 28.090000 - 26 fet 1 C2082 FET6 26 1.575000 55.850000 - 27 st 1 C2082 ST3 27 2.100000 28.090000 - 28 st 1 C2082 ST2 28 2.100000 28.090000 - 29 ho 1 C2082 HO3 29 0.425000 1.008000 - 30 ho 1 C2082 HO4 30 0.425000 1.008000 - 31 ho 1 C2082 HO2 31 0.425000 1.008000 - 32 ho 1 C2082 HO1 32 0.425000 1.008000 - 33 oh 1 C2082 OH3 33 -0.949990 16.000000 - 34 oh 1 C2082 OH4 34 -0.949990 16.000000 - 35 oh 1 C2082 OH2 35 -0.949990 16.000000 - 36 oh 1 C2082 OH1 36 -0.949990 16.000000 - 37 ao 1 C2082 AO4 37 1.575000 26.980000 - 38 ao 1 C2082 AO3 38 1.575000 26.980000 - 39 feo 1 C2082 FEO1 39 1.575000 55.850000 - 40 ao 1 C2082 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2083.gro b/package/ClayCode/data/data/UCS/CD21/C2083.gro deleted file mode 100644 index 23f85315..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2083.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2083 - 40 - 1C2083 OB11 1 0.317 0.847 0.506 - 1C2083OBO44 2 -0.155 0.225 0.507 - 1C2083OBO77 3 -0.053 0.400 0.294 - 1C2083OBO88 4 -0.097 0.125 0.294 - 1C2083 OB55 5 0.202 0.848 0.294 - 1C2083OBT66 6 0.164 0.574 0.294 - 1C2083OBO33 7 0.062 0.399 0.506 - 1C2083 OB22 8 0.106 0.673 0.507 - 1C2083 OB34 9 -0.031 0.293 0.730 - 1C2083 OB14 10 0.316 0.988 0.729 - 1C2083 OB43 11 0.229 0.342 0.706 - 1C2083 OB85 12 -0.221 0.057 0.070 - 1C2083 OB78 13 -0.052 0.259 0.071 - 1C2083 OB58 14 0.035 0.008 0.095 - 1C2083OBT67 15 0.040 0.505 0.070 - 1C2083OBT56 16 0.209 0.707 0.071 - 1C2083OBT76 17 0.296 0.457 0.095 - 1C2083 OB12 18 0.229 0.742 0.730 - 1C2083 OB23 19 0.061 0.539 0.729 - 1C2083 OB21 20 0.490 0.790 0.706 - 1C2083 ST1 21 0.336 0.840 0.668 - 1C2083 ST4 22 -0.170 0.238 0.669 - 1C2083 ST7 23 -0.072 0.407 0.132 - 1C2083 ST8 24 -0.082 0.112 0.131 - 1C2083 ST5 25 0.183 0.856 0.132 - 1C2083 FET6 26 0.179 0.561 0.131 - 1C2083 ST3 27 0.081 0.391 0.668 - 1C2083 ST2 28 0.091 0.686 0.669 - 1C2083 HO3 29 0.084 0.120 0.595 - 1C2083 HO4 30 0.181 0.230 0.205 - 1C2083 HO2 31 0.441 0.679 0.205 - 1C2083 HO1 32 0.344 0.568 0.595 - 1C2083 OHS3 33 0.101 0.122 0.499 - 1C2083 OHS4 34 0.163 0.228 0.301 - 1C2083 OH2 35 0.424 0.677 0.301 - 1C2083 OH1 36 0.362 0.570 0.499 - 1C2083 AO4 37 0.260 0.101 0.400 - 1C2083 FE23 38 0.004 0.249 0.400 - 1C2083 AO1 39 0.265 0.698 0.400 - 1C2083 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2083.itp b/package/ClayCode/data/data/UCS/CD21/C2083.itp deleted file mode 100644 index a756cb2d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2083.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2083 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2083 OB11 1 -1.050000 16.000000 - 2 obos 1 C2083 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2083 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2083 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2083 OB55 5 -1.050000 16.000000 - 6 obts 1 C2083 OBT66 6 -1.168800 16.000000 - 7 obos 1 C2083 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2083 OB22 8 -1.050000 16.000000 - 9 ob 1 C2083 OB34 9 -1.050000 16.000000 - 10 ob 1 C2083 OB14 10 -1.050000 16.000000 - 11 ob 1 C2083 OB43 11 -1.050000 16.000000 - 12 ob 1 C2083 OB85 12 -1.050000 16.000000 - 13 ob 1 C2083 OB78 13 -1.050000 16.000000 - 14 ob 1 C2083 OB58 14 -1.050000 16.000000 - 15 obts 1 C2083 OBT67 15 -1.168800 16.000000 - 16 obts 1 C2083 OBT56 16 -1.168800 16.000000 - 17 obts 1 C2083 OBT76 17 -1.168800 16.000000 - 18 ob 1 C2083 OB12 18 -1.050000 16.000000 - 19 ob 1 C2083 OB23 19 -1.050000 16.000000 - 20 ob 1 C2083 OB21 20 -1.050000 16.000000 - 21 st 1 C2083 ST1 21 2.100000 28.090000 - 22 st 1 C2083 ST4 22 2.100000 28.090000 - 23 st 1 C2083 ST7 23 2.100000 28.090000 - 24 st 1 C2083 ST8 24 2.100000 28.090000 - 25 st 1 C2083 ST5 25 2.100000 28.090000 - 26 fet 1 C2083 FET6 26 1.575000 55.850000 - 27 st 1 C2083 ST3 27 2.100000 28.090000 - 28 st 1 C2083 ST2 28 2.100000 28.090000 - 29 ho 1 C2083 HO3 29 0.425000 1.008000 - 30 ho 1 C2083 HO4 30 0.425000 1.008000 - 31 ho 1 C2083 HO2 31 0.425000 1.008000 - 32 ho 1 C2083 HO1 32 0.425000 1.008000 - 33 ohs 1 C2083 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2083 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2083 OH2 35 -0.950000 16.000000 - 36 oh 1 C2083 OH1 36 -0.950000 16.000000 - 37 ao 1 C2083 AO4 37 1.575000 26.980000 - 38 fe2 1 C2083 FE23 38 1.360000 55.850000 - 39 ao 1 C2083 AO1 39 1.575000 26.980000 - 40 ao 1 C2083 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2084.gro b/package/ClayCode/data/data/UCS/CD21/C2084.gro deleted file mode 100644 index 941492ff..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2084.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2084 - 40 - 1C2084OBO11 1 0.317 0.847 0.506 - 1C2084 OB44 2 -0.155 0.225 0.507 - 1C2084 OB77 3 -0.053 0.400 0.294 - 1C2084 OB88 4 -0.097 0.125 0.294 - 1C2084OBO55 5 0.202 0.848 0.294 - 1C2084OBT66 6 0.164 0.574 0.294 - 1C2084 OB33 7 0.062 0.399 0.506 - 1C2084OBO22 8 0.106 0.673 0.507 - 1C2084 OB34 9 -0.031 0.293 0.730 - 1C2084 OB14 10 0.316 0.988 0.729 - 1C2084 OB43 11 0.229 0.342 0.706 - 1C2084 OB85 12 -0.221 0.057 0.070 - 1C2084 OB78 13 -0.052 0.259 0.071 - 1C2084 OB58 14 0.035 0.008 0.095 - 1C2084OBT67 15 0.040 0.505 0.070 - 1C2084OBT56 16 0.209 0.707 0.071 - 1C2084OBT76 17 0.296 0.457 0.095 - 1C2084 OB12 18 0.229 0.742 0.730 - 1C2084 OB23 19 0.061 0.539 0.729 - 1C2084 OB21 20 0.490 0.790 0.706 - 1C2084 ST1 21 0.336 0.840 0.668 - 1C2084 ST4 22 -0.170 0.238 0.669 - 1C2084 ST7 23 -0.072 0.407 0.132 - 1C2084 ST8 24 -0.082 0.112 0.131 - 1C2084 ST5 25 0.183 0.856 0.132 - 1C2084 FET6 26 0.179 0.561 0.131 - 1C2084 ST3 27 0.081 0.391 0.668 - 1C2084 ST2 28 0.091 0.686 0.669 - 1C2084 HO3 29 0.084 0.120 0.595 - 1C2084 HO4 30 0.181 0.230 0.205 - 1C2084 HO2 31 0.441 0.679 0.205 - 1C2084 HO1 32 0.344 0.568 0.595 - 1C2084 OH3 33 0.101 0.122 0.499 - 1C2084 OH4 34 0.163 0.228 0.301 - 1C2084 OHS2 35 0.424 0.677 0.301 - 1C2084 OHS1 36 0.362 0.570 0.499 - 1C2084 AO4 37 0.260 0.101 0.400 - 1C2084 AO3 38 0.004 0.249 0.400 - 1C2084 FE21 39 0.265 0.698 0.400 - 1C2084 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2084.itp b/package/ClayCode/data/data/UCS/CD21/C2084.itp deleted file mode 100644 index 3e12a287..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2084.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2084 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2084 OBO11 1 -1.186250 16.000000 - 2 ob 1 C2084 OB44 2 -1.055450 16.000000 - 3 ob 1 C2084 OB77 3 -1.055450 16.000000 - 4 ob 1 C2084 OB88 4 -1.055450 16.000000 - 5 obos 1 C2084 OBO55 5 -1.186250 16.000000 - 6 obts 1 C2084 OBT66 6 -1.174250 16.000000 - 7 ob 1 C2084 OB33 7 -1.055450 16.000000 - 8 obos 1 C2084 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2084 OB34 9 -1.055450 16.000000 - 10 ob 1 C2084 OB14 10 -1.055450 16.000000 - 11 ob 1 C2084 OB43 11 -1.055450 16.000000 - 12 ob 1 C2084 OB85 12 -1.055450 16.000000 - 13 ob 1 C2084 OB78 13 -1.055450 16.000000 - 14 ob 1 C2084 OB58 14 -1.055450 16.000000 - 15 obts 1 C2084 OBT67 15 -1.174250 16.000000 - 16 obts 1 C2084 OBT56 16 -1.174250 16.000000 - 17 obts 1 C2084 OBT76 17 -1.174250 16.000000 - 18 ob 1 C2084 OB12 18 -1.055450 16.000000 - 19 ob 1 C2084 OB23 19 -1.055450 16.000000 - 20 ob 1 C2084 OB21 20 -1.055450 16.000000 - 21 st 1 C2084 ST1 21 2.100000 28.090000 - 22 st 1 C2084 ST4 22 2.100000 28.090000 - 23 st 1 C2084 ST7 23 2.100000 28.090000 - 24 st 1 C2084 ST8 24 2.100000 28.090000 - 25 st 1 C2084 ST5 25 2.100000 28.090000 - 26 fet 1 C2084 FET6 26 1.575000 55.850000 - 27 st 1 C2084 ST3 27 2.100000 28.090000 - 28 st 1 C2084 ST2 28 2.100000 28.090000 - 29 ho 1 C2084 HO3 29 0.425000 1.008000 - 30 ho 1 C2084 HO4 30 0.425000 1.008000 - 31 ho 1 C2084 HO2 31 0.425000 1.008000 - 32 ho 1 C2084 HO1 32 0.425000 1.008000 - 33 oh 1 C2084 OH3 33 -0.955450 16.000000 - 34 oh 1 C2084 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2084 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2084 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2084 AO4 37 1.575000 26.980000 - 38 ao 1 C2084 AO3 38 1.575000 26.980000 - 39 fe2 1 C2084 FE21 39 1.360000 55.850000 - 40 ao 1 C2084 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2085.gro b/package/ClayCode/data/data/UCS/CD21/C2085.gro deleted file mode 100644 index 3c880cff..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2085.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2085 - 40 - 1C2085 OB11 1 0.317 0.847 0.506 - 1C2085OBO44 2 -0.155 0.225 0.507 - 1C2085OBO77 3 -0.053 0.400 0.294 - 1C2085OBO88 4 -0.097 0.125 0.294 - 1C2085 OB55 5 0.202 0.848 0.294 - 1C2085OBT66 6 0.164 0.574 0.294 - 1C2085OBO33 7 0.062 0.399 0.506 - 1C2085 OB22 8 0.106 0.673 0.507 - 1C2085 OB34 9 -0.031 0.293 0.730 - 1C2085 OB14 10 0.316 0.988 0.729 - 1C2085 OB43 11 0.229 0.342 0.706 - 1C2085 OB85 12 -0.221 0.057 0.070 - 1C2085 OB78 13 -0.052 0.259 0.071 - 1C2085 OB58 14 0.035 0.008 0.095 - 1C2085OBT67 15 0.040 0.505 0.070 - 1C2085OBT56 16 0.209 0.707 0.071 - 1C2085OBT76 17 0.296 0.457 0.095 - 1C2085 OB12 18 0.229 0.742 0.730 - 1C2085 OB23 19 0.061 0.539 0.729 - 1C2085 OB21 20 0.490 0.790 0.706 - 1C2085 ST1 21 0.336 0.840 0.668 - 1C2085 ST4 22 -0.170 0.238 0.669 - 1C2085 ST7 23 -0.072 0.407 0.132 - 1C2085 ST8 24 -0.082 0.112 0.131 - 1C2085 ST5 25 0.183 0.856 0.132 - 1C2085 FET6 26 0.179 0.561 0.131 - 1C2085 ST3 27 0.081 0.391 0.668 - 1C2085 ST2 28 0.091 0.686 0.669 - 1C2085 HO3 29 0.084 0.120 0.595 - 1C2085 HO4 30 0.181 0.230 0.205 - 1C2085 HO2 31 0.441 0.679 0.205 - 1C2085 HO1 32 0.344 0.568 0.595 - 1C2085 OHS3 33 0.101 0.122 0.499 - 1C2085 OHS4 34 0.163 0.228 0.301 - 1C2085 OH2 35 0.424 0.677 0.301 - 1C2085 OH1 36 0.362 0.570 0.499 - 1C2085 AO4 37 0.260 0.101 0.400 - 1C2085 MGO3 38 0.004 0.249 0.400 - 1C2085 AO1 39 0.265 0.698 0.400 - 1C2085 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2085.itp b/package/ClayCode/data/data/UCS/CD21/C2085.itp deleted file mode 100644 index 6cf9e07c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2085.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2085 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2085 OB11 1 -1.050000 16.000000 - 2 obos 1 C2085 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2085 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2085 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2085 OB55 5 -1.050000 16.000000 - 6 obts 1 C2085 OBT66 6 -1.168800 16.000000 - 7 obos 1 C2085 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2085 OB22 8 -1.050000 16.000000 - 9 ob 1 C2085 OB34 9 -1.050000 16.000000 - 10 ob 1 C2085 OB14 10 -1.050000 16.000000 - 11 ob 1 C2085 OB43 11 -1.050000 16.000000 - 12 ob 1 C2085 OB85 12 -1.050000 16.000000 - 13 ob 1 C2085 OB78 13 -1.050000 16.000000 - 14 ob 1 C2085 OB58 14 -1.050000 16.000000 - 15 obts 1 C2085 OBT67 15 -1.168800 16.000000 - 16 obts 1 C2085 OBT56 16 -1.168800 16.000000 - 17 obts 1 C2085 OBT76 17 -1.168800 16.000000 - 18 ob 1 C2085 OB12 18 -1.050000 16.000000 - 19 ob 1 C2085 OB23 19 -1.050000 16.000000 - 20 ob 1 C2085 OB21 20 -1.050000 16.000000 - 21 st 1 C2085 ST1 21 2.100000 28.090000 - 22 st 1 C2085 ST4 22 2.100000 28.090000 - 23 st 1 C2085 ST7 23 2.100000 28.090000 - 24 st 1 C2085 ST8 24 2.100000 28.090000 - 25 st 1 C2085 ST5 25 2.100000 28.090000 - 26 fet 1 C2085 FET6 26 1.575000 55.850000 - 27 st 1 C2085 ST3 27 2.100000 28.090000 - 28 st 1 C2085 ST2 28 2.100000 28.090000 - 29 ho 1 C2085 HO3 29 0.425000 1.008000 - 30 ho 1 C2085 HO4 30 0.425000 1.008000 - 31 ho 1 C2085 HO2 31 0.425000 1.008000 - 32 ho 1 C2085 HO1 32 0.425000 1.008000 - 33 ohs 1 C2085 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2085 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2085 OH2 35 -0.950000 16.000000 - 36 oh 1 C2085 OH1 36 -0.950000 16.000000 - 37 ao 1 C2085 AO4 37 1.575000 26.980000 - 38 mgo 1 C2085 MGO3 38 1.360000 24.310000 - 39 ao 1 C2085 AO1 39 1.575000 26.980000 - 40 ao 1 C2085 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2086.gro b/package/ClayCode/data/data/UCS/CD21/C2086.gro deleted file mode 100644 index 5d1edc60..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2086.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2086 - 40 - 1C2086OBO11 1 0.317 0.847 0.506 - 1C2086 OB44 2 -0.155 0.225 0.507 - 1C2086 OB77 3 -0.053 0.400 0.294 - 1C2086 OB88 4 -0.097 0.125 0.294 - 1C2086OBO55 5 0.202 0.848 0.294 - 1C2086OBT66 6 0.164 0.574 0.294 - 1C2086 OB33 7 0.062 0.399 0.506 - 1C2086OBO22 8 0.106 0.673 0.507 - 1C2086 OB34 9 -0.031 0.293 0.730 - 1C2086 OB14 10 0.316 0.988 0.729 - 1C2086 OB43 11 0.229 0.342 0.706 - 1C2086 OB85 12 -0.221 0.057 0.070 - 1C2086 OB78 13 -0.052 0.259 0.071 - 1C2086 OB58 14 0.035 0.008 0.095 - 1C2086OBT67 15 0.040 0.505 0.070 - 1C2086OBT56 16 0.209 0.707 0.071 - 1C2086OBT76 17 0.296 0.457 0.095 - 1C2086 OB12 18 0.229 0.742 0.730 - 1C2086 OB23 19 0.061 0.539 0.729 - 1C2086 OB21 20 0.490 0.790 0.706 - 1C2086 ST1 21 0.336 0.840 0.668 - 1C2086 ST4 22 -0.170 0.238 0.669 - 1C2086 ST7 23 -0.072 0.407 0.132 - 1C2086 ST8 24 -0.082 0.112 0.131 - 1C2086 ST5 25 0.183 0.856 0.132 - 1C2086 FET6 26 0.179 0.561 0.131 - 1C2086 ST3 27 0.081 0.391 0.668 - 1C2086 ST2 28 0.091 0.686 0.669 - 1C2086 HO3 29 0.084 0.120 0.595 - 1C2086 HO4 30 0.181 0.230 0.205 - 1C2086 HO2 31 0.441 0.679 0.205 - 1C2086 HO1 32 0.344 0.568 0.595 - 1C2086 OH3 33 0.101 0.122 0.499 - 1C2086 OH4 34 0.163 0.228 0.301 - 1C2086 OHS2 35 0.424 0.677 0.301 - 1C2086 OHS1 36 0.362 0.570 0.499 - 1C2086 AO4 37 0.260 0.101 0.400 - 1C2086 AO3 38 0.004 0.249 0.400 - 1C2086 MGO1 39 0.265 0.698 0.400 - 1C2086 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2086.itp b/package/ClayCode/data/data/UCS/CD21/C2086.itp deleted file mode 100644 index 1ac99bdc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2086.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2086 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2086 OBO11 1 -1.186250 16.000000 - 2 ob 1 C2086 OB44 2 -1.055450 16.000000 - 3 ob 1 C2086 OB77 3 -1.055450 16.000000 - 4 ob 1 C2086 OB88 4 -1.055450 16.000000 - 5 obos 1 C2086 OBO55 5 -1.186250 16.000000 - 6 obts 1 C2086 OBT66 6 -1.174250 16.000000 - 7 ob 1 C2086 OB33 7 -1.055450 16.000000 - 8 obos 1 C2086 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2086 OB34 9 -1.055450 16.000000 - 10 ob 1 C2086 OB14 10 -1.055450 16.000000 - 11 ob 1 C2086 OB43 11 -1.055450 16.000000 - 12 ob 1 C2086 OB85 12 -1.055450 16.000000 - 13 ob 1 C2086 OB78 13 -1.055450 16.000000 - 14 ob 1 C2086 OB58 14 -1.055450 16.000000 - 15 obts 1 C2086 OBT67 15 -1.174250 16.000000 - 16 obts 1 C2086 OBT56 16 -1.174250 16.000000 - 17 obts 1 C2086 OBT76 17 -1.174250 16.000000 - 18 ob 1 C2086 OB12 18 -1.055450 16.000000 - 19 ob 1 C2086 OB23 19 -1.055450 16.000000 - 20 ob 1 C2086 OB21 20 -1.055450 16.000000 - 21 st 1 C2086 ST1 21 2.100000 28.090000 - 22 st 1 C2086 ST4 22 2.100000 28.090000 - 23 st 1 C2086 ST7 23 2.100000 28.090000 - 24 st 1 C2086 ST8 24 2.100000 28.090000 - 25 st 1 C2086 ST5 25 2.100000 28.090000 - 26 fet 1 C2086 FET6 26 1.575000 55.850000 - 27 st 1 C2086 ST3 27 2.100000 28.090000 - 28 st 1 C2086 ST2 28 2.100000 28.090000 - 29 ho 1 C2086 HO3 29 0.425000 1.008000 - 30 ho 1 C2086 HO4 30 0.425000 1.008000 - 31 ho 1 C2086 HO2 31 0.425000 1.008000 - 32 ho 1 C2086 HO1 32 0.425000 1.008000 - 33 oh 1 C2086 OH3 33 -0.955450 16.000000 - 34 oh 1 C2086 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2086 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2086 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2086 AO4 37 1.575000 26.980000 - 38 ao 1 C2086 AO3 38 1.575000 26.980000 - 39 mgo 1 C2086 MGO1 39 1.360000 24.310000 - 40 ao 1 C2086 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2087.gro b/package/ClayCode/data/data/UCS/CD21/C2087.gro deleted file mode 100644 index 99e83513..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2087.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2087 - 40 - 1C2087 OB11 1 0.317 0.847 0.506 - 1C2087 OB44 2 -0.155 0.225 0.507 - 1C2087 OB77 3 -0.053 0.400 0.294 - 1C2087 OB88 4 -0.097 0.125 0.294 - 1C2087 OB55 5 0.202 0.848 0.294 - 1C2087 OB66 6 0.164 0.574 0.294 - 1C2087 OB33 7 0.062 0.399 0.506 - 1C2087 OB22 8 0.106 0.673 0.507 - 1C2087 OB34 9 -0.031 0.293 0.730 - 1C2087 OB14 10 0.316 0.988 0.729 - 1C2087 OB43 11 0.229 0.342 0.706 - 1C2087 OB85 12 -0.221 0.057 0.070 - 1C2087 OB78 13 -0.052 0.259 0.071 - 1C2087 OB58 14 0.035 0.008 0.095 - 1C2087 OB67 15 0.040 0.505 0.070 - 1C2087 OB56 16 0.209 0.707 0.071 - 1C2087 OB76 17 0.296 0.457 0.095 - 1C2087 OB12 18 0.229 0.742 0.730 - 1C2087 OB23 19 0.061 0.539 0.729 - 1C2087 OB21 20 0.490 0.790 0.706 - 1C2087 ST1 21 0.336 0.840 0.668 - 1C2087 ST4 22 -0.170 0.238 0.669 - 1C2087 ST7 23 -0.072 0.407 0.132 - 1C2087 ST8 24 -0.082 0.112 0.131 - 1C2087 ST5 25 0.183 0.856 0.132 - 1C2087 ST6 26 0.179 0.561 0.131 - 1C2087 ST3 27 0.081 0.391 0.668 - 1C2087 ST2 28 0.091 0.686 0.669 - 1C2087 HO3 29 0.084 0.120 0.595 - 1C2087 HO4 30 0.181 0.230 0.205 - 1C2087 HO2 31 0.441 0.679 0.205 - 1C2087 HO1 32 0.344 0.568 0.595 - 1C2087 OH3 33 0.101 0.122 0.499 - 1C2087 OH4 34 0.163 0.228 0.301 - 1C2087 OH2 35 0.424 0.677 0.301 - 1C2087 OH1 36 0.362 0.570 0.499 - 1C2087 AO4 37 0.260 0.101 0.400 - 1C2087 FEO3 38 0.004 0.249 0.400 - 1C2087 FEO1 39 0.265 0.698 0.400 - 1C2087 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2087.itp b/package/ClayCode/data/data/UCS/CD21/C2087.itp deleted file mode 100644 index 8f872086..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2087.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2087 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2087 OB11 1 -1.050000 16.000000 - 2 ob 1 C2087 OB44 2 -1.050000 16.000000 - 3 ob 1 C2087 OB77 3 -1.050000 16.000000 - 4 ob 1 C2087 OB88 4 -1.050000 16.000000 - 5 ob 1 C2087 OB55 5 -1.050000 16.000000 - 6 ob 1 C2087 OB66 6 -1.050000 16.000000 - 7 ob 1 C2087 OB33 7 -1.050000 16.000000 - 8 ob 1 C2087 OB22 8 -1.050000 16.000000 - 9 ob 1 C2087 OB34 9 -1.050000 16.000000 - 10 ob 1 C2087 OB14 10 -1.050000 16.000000 - 11 ob 1 C2087 OB43 11 -1.050000 16.000000 - 12 ob 1 C2087 OB85 12 -1.050000 16.000000 - 13 ob 1 C2087 OB78 13 -1.050000 16.000000 - 14 ob 1 C2087 OB58 14 -1.050000 16.000000 - 15 ob 1 C2087 OB67 15 -1.050000 16.000000 - 16 ob 1 C2087 OB56 16 -1.050000 16.000000 - 17 ob 1 C2087 OB76 17 -1.050000 16.000000 - 18 ob 1 C2087 OB12 18 -1.050000 16.000000 - 19 ob 1 C2087 OB23 19 -1.050000 16.000000 - 20 ob 1 C2087 OB21 20 -1.050000 16.000000 - 21 st 1 C2087 ST1 21 2.100000 28.090000 - 22 st 1 C2087 ST4 22 2.100000 28.090000 - 23 st 1 C2087 ST7 23 2.100000 28.090000 - 24 st 1 C2087 ST8 24 2.100000 28.090000 - 25 st 1 C2087 ST5 25 2.100000 28.090000 - 26 st 1 C2087 ST6 26 2.100000 28.090000 - 27 st 1 C2087 ST3 27 2.100000 28.090000 - 28 st 1 C2087 ST2 28 2.100000 28.090000 - 29 ho 1 C2087 HO3 29 0.425000 1.008000 - 30 ho 1 C2087 HO4 30 0.425000 1.008000 - 31 ho 1 C2087 HO2 31 0.425000 1.008000 - 32 ho 1 C2087 HO1 32 0.425000 1.008000 - 33 oh 1 C2087 OH3 33 -0.950000 16.000000 - 34 oh 1 C2087 OH4 34 -0.950000 16.000000 - 35 oh 1 C2087 OH2 35 -0.950000 16.000000 - 36 oh 1 C2087 OH1 36 -0.950000 16.000000 - 37 ao 1 C2087 AO4 37 1.575000 26.980000 - 38 feo 1 C2087 FEO3 38 1.575000 55.850000 - 39 feo 1 C2087 FEO1 39 1.575000 55.850000 - 40 ao 1 C2087 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2088.gro b/package/ClayCode/data/data/UCS/CD21/C2088.gro deleted file mode 100644 index 0f88735b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2088.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2088 - 40 - 1C2088OBO11 1 0.317 0.847 0.506 - 1C2088 OB44 2 -0.155 0.225 0.507 - 1C2088 OB77 3 -0.053 0.400 0.294 - 1C2088 OB88 4 -0.097 0.125 0.294 - 1C2088OBO55 5 0.202 0.848 0.294 - 1C2088OBO66 6 0.164 0.574 0.294 - 1C2088 OB33 7 0.062 0.399 0.506 - 1C2088OBO22 8 0.106 0.673 0.507 - 1C2088 OB34 9 -0.031 0.293 0.730 - 1C2088 OB14 10 0.316 0.988 0.729 - 1C2088 OB43 11 0.229 0.342 0.706 - 1C2088 OB85 12 -0.221 0.057 0.070 - 1C2088 OB78 13 -0.052 0.259 0.071 - 1C2088 OB58 14 0.035 0.008 0.095 - 1C2088 OB67 15 0.040 0.505 0.070 - 1C2088 OB56 16 0.209 0.707 0.071 - 1C2088 OB76 17 0.296 0.457 0.095 - 1C2088 OB12 18 0.229 0.742 0.730 - 1C2088 OB23 19 0.061 0.539 0.729 - 1C2088 OB21 20 0.490 0.790 0.706 - 1C2088 ST1 21 0.336 0.840 0.668 - 1C2088 ST4 22 -0.170 0.238 0.669 - 1C2088 ST7 23 -0.072 0.407 0.132 - 1C2088 ST8 24 -0.082 0.112 0.131 - 1C2088 ST5 25 0.183 0.856 0.132 - 1C2088 ST6 26 0.179 0.561 0.131 - 1C2088 ST3 27 0.081 0.391 0.668 - 1C2088 ST2 28 0.091 0.686 0.669 - 1C2088 HO3 29 0.084 0.120 0.595 - 1C2088 HO4 30 0.181 0.230 0.205 - 1C2088 HO2 31 0.441 0.679 0.205 - 1C2088 HO1 32 0.344 0.568 0.595 - 1C2088 OH3 33 0.101 0.122 0.499 - 1C2088 OH4 34 0.163 0.228 0.301 - 1C2088 OHS2 35 0.424 0.677 0.301 - 1C2088 OHS1 36 0.362 0.570 0.499 - 1C2088 AO4 37 0.260 0.101 0.400 - 1C2088 FEO3 38 0.004 0.249 0.400 - 1C2088 FE21 39 0.265 0.698 0.400 - 1C2088 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2088.itp b/package/ClayCode/data/data/UCS/CD21/C2088.itp deleted file mode 100644 index 77750885..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2088.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2088 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2088 OBO11 1 -1.180808 16.000000 - 2 ob 1 C2088 OB44 2 -1.050008 16.000000 - 3 ob 1 C2088 OB77 3 -1.050008 16.000000 - 4 ob 1 C2088 OB88 4 -1.050008 16.000000 - 5 obos 1 C2088 OBO55 5 -1.180808 16.000000 - 6 obos 1 C2088 OBO66 6 -1.180808 16.000000 - 7 ob 1 C2088 OB33 7 -1.050008 16.000000 - 8 obos 1 C2088 OBO22 8 -1.180808 16.000000 - 9 ob 1 C2088 OB34 9 -1.050008 16.000000 - 10 ob 1 C2088 OB14 10 -1.050008 16.000000 - 11 ob 1 C2088 OB43 11 -1.050008 16.000000 - 12 ob 1 C2088 OB85 12 -1.050008 16.000000 - 13 ob 1 C2088 OB78 13 -1.050008 16.000000 - 14 ob 1 C2088 OB58 14 -1.050008 16.000000 - 15 ob 1 C2088 OB67 15 -1.050008 16.000000 - 16 ob 1 C2088 OB56 16 -1.050008 16.000000 - 17 ob 1 C2088 OB76 17 -1.050008 16.000000 - 18 ob 1 C2088 OB12 18 -1.050008 16.000000 - 19 ob 1 C2088 OB23 19 -1.050008 16.000000 - 20 ob 1 C2088 OB21 20 -1.050008 16.000000 - 21 st 1 C2088 ST1 21 2.100000 28.090000 - 22 st 1 C2088 ST4 22 2.100000 28.090000 - 23 st 1 C2088 ST7 23 2.100000 28.090000 - 24 st 1 C2088 ST8 24 2.100000 28.090000 - 25 st 1 C2088 ST5 25 2.100000 28.090000 - 26 st 1 C2088 ST6 26 2.100000 28.090000 - 27 st 1 C2088 ST3 27 2.100000 28.090000 - 28 st 1 C2088 ST2 28 2.100000 28.090000 - 29 ho 1 C2088 HO3 29 0.425000 1.008000 - 30 ho 1 C2088 HO4 30 0.425000 1.008000 - 31 ho 1 C2088 HO2 31 0.425000 1.008000 - 32 ho 1 C2088 HO1 32 0.425000 1.008000 - 33 oh 1 C2088 OH3 33 -0.950010 16.000000 - 34 oh 1 C2088 OH4 34 -0.950010 16.000000 - 35 ohs 1 C2088 OHS2 35 -1.080810 16.000000 - 36 ohs 1 C2088 OHS1 36 -1.080810 16.000000 - 37 ao 1 C2088 AO4 37 1.575000 26.980000 - 38 feo 1 C2088 FEO3 38 1.575000 55.850000 - 39 fe2 1 C2088 FE21 39 1.360000 55.850000 - 40 ao 1 C2088 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2089.gro b/package/ClayCode/data/data/UCS/CD21/C2089.gro deleted file mode 100644 index 24cf14fe..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2089.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2089 - 40 - 1C2089OBO11 1 0.317 0.847 0.506 - 1C2089 OB44 2 -0.155 0.225 0.507 - 1C2089 OB77 3 -0.053 0.400 0.294 - 1C2089 OB88 4 -0.097 0.125 0.294 - 1C2089OBO55 5 0.202 0.848 0.294 - 1C2089OBO66 6 0.164 0.574 0.294 - 1C2089 OB33 7 0.062 0.399 0.506 - 1C2089OBO22 8 0.106 0.673 0.507 - 1C2089 OB34 9 -0.031 0.293 0.730 - 1C2089 OB14 10 0.316 0.988 0.729 - 1C2089 OB43 11 0.229 0.342 0.706 - 1C2089 OB85 12 -0.221 0.057 0.070 - 1C2089 OB78 13 -0.052 0.259 0.071 - 1C2089 OB58 14 0.035 0.008 0.095 - 1C2089 OB67 15 0.040 0.505 0.070 - 1C2089 OB56 16 0.209 0.707 0.071 - 1C2089 OB76 17 0.296 0.457 0.095 - 1C2089 OB12 18 0.229 0.742 0.730 - 1C2089 OB23 19 0.061 0.539 0.729 - 1C2089 OB21 20 0.490 0.790 0.706 - 1C2089 ST1 21 0.336 0.840 0.668 - 1C2089 ST4 22 -0.170 0.238 0.669 - 1C2089 ST7 23 -0.072 0.407 0.132 - 1C2089 ST8 24 -0.082 0.112 0.131 - 1C2089 ST5 25 0.183 0.856 0.132 - 1C2089 ST6 26 0.179 0.561 0.131 - 1C2089 ST3 27 0.081 0.391 0.668 - 1C2089 ST2 28 0.091 0.686 0.669 - 1C2089 HO3 29 0.084 0.120 0.595 - 1C2089 HO4 30 0.181 0.230 0.205 - 1C2089 HO2 31 0.441 0.679 0.205 - 1C2089 HO1 32 0.344 0.568 0.595 - 1C2089 OH3 33 0.101 0.122 0.499 - 1C2089 OH4 34 0.163 0.228 0.301 - 1C2089 OHS2 35 0.424 0.677 0.301 - 1C2089 OHS1 36 0.362 0.570 0.499 - 1C2089 AO4 37 0.260 0.101 0.400 - 1C2089 FEO3 38 0.004 0.249 0.400 - 1C2089 MGO1 39 0.265 0.698 0.400 - 1C2089 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2089.itp b/package/ClayCode/data/data/UCS/CD21/C2089.itp deleted file mode 100644 index ec5c487a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2089.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2089 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2089 OBO11 1 -1.180808 16.000000 - 2 ob 1 C2089 OB44 2 -1.050008 16.000000 - 3 ob 1 C2089 OB77 3 -1.050008 16.000000 - 4 ob 1 C2089 OB88 4 -1.050008 16.000000 - 5 obos 1 C2089 OBO55 5 -1.180808 16.000000 - 6 obos 1 C2089 OBO66 6 -1.180808 16.000000 - 7 ob 1 C2089 OB33 7 -1.050008 16.000000 - 8 obos 1 C2089 OBO22 8 -1.180808 16.000000 - 9 ob 1 C2089 OB34 9 -1.050008 16.000000 - 10 ob 1 C2089 OB14 10 -1.050008 16.000000 - 11 ob 1 C2089 OB43 11 -1.050008 16.000000 - 12 ob 1 C2089 OB85 12 -1.050008 16.000000 - 13 ob 1 C2089 OB78 13 -1.050008 16.000000 - 14 ob 1 C2089 OB58 14 -1.050008 16.000000 - 15 ob 1 C2089 OB67 15 -1.050008 16.000000 - 16 ob 1 C2089 OB56 16 -1.050008 16.000000 - 17 ob 1 C2089 OB76 17 -1.050008 16.000000 - 18 ob 1 C2089 OB12 18 -1.050008 16.000000 - 19 ob 1 C2089 OB23 19 -1.050008 16.000000 - 20 ob 1 C2089 OB21 20 -1.050008 16.000000 - 21 st 1 C2089 ST1 21 2.100000 28.090000 - 22 st 1 C2089 ST4 22 2.100000 28.090000 - 23 st 1 C2089 ST7 23 2.100000 28.090000 - 24 st 1 C2089 ST8 24 2.100000 28.090000 - 25 st 1 C2089 ST5 25 2.100000 28.090000 - 26 st 1 C2089 ST6 26 2.100000 28.090000 - 27 st 1 C2089 ST3 27 2.100000 28.090000 - 28 st 1 C2089 ST2 28 2.100000 28.090000 - 29 ho 1 C2089 HO3 29 0.425000 1.008000 - 30 ho 1 C2089 HO4 30 0.425000 1.008000 - 31 ho 1 C2089 HO2 31 0.425000 1.008000 - 32 ho 1 C2089 HO1 32 0.425000 1.008000 - 33 oh 1 C2089 OH3 33 -0.950010 16.000000 - 34 oh 1 C2089 OH4 34 -0.950010 16.000000 - 35 ohs 1 C2089 OHS2 35 -1.080810 16.000000 - 36 ohs 1 C2089 OHS1 36 -1.080810 16.000000 - 37 ao 1 C2089 AO4 37 1.575000 26.980000 - 38 feo 1 C2089 FEO3 38 1.575000 55.850000 - 39 mgo 1 C2089 MGO1 39 1.360000 24.310000 - 40 ao 1 C2089 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2090.gro b/package/ClayCode/data/data/UCS/CD21/C2090.gro deleted file mode 100644 index 11726214..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2090.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2090 - 40 - 1C2090 OB11 1 0.317 0.847 0.506 - 1C2090OBO44 2 -0.155 0.225 0.507 - 1C2090OBO77 3 -0.053 0.400 0.294 - 1C2090OBO88 4 -0.097 0.125 0.294 - 1C2090 OB55 5 0.202 0.848 0.294 - 1C2090 OB66 6 0.164 0.574 0.294 - 1C2090OBO33 7 0.062 0.399 0.506 - 1C2090 OB22 8 0.106 0.673 0.507 - 1C2090 OB34 9 -0.031 0.293 0.730 - 1C2090 OB14 10 0.316 0.988 0.729 - 1C2090 OB43 11 0.229 0.342 0.706 - 1C2090 OB85 12 -0.221 0.057 0.070 - 1C2090 OB78 13 -0.052 0.259 0.071 - 1C2090 OB58 14 0.035 0.008 0.095 - 1C2090 OB67 15 0.040 0.505 0.070 - 1C2090 OB56 16 0.209 0.707 0.071 - 1C2090 OB76 17 0.296 0.457 0.095 - 1C2090 OB12 18 0.229 0.742 0.730 - 1C2090 OB23 19 0.061 0.539 0.729 - 1C2090 OB21 20 0.490 0.790 0.706 - 1C2090 ST1 21 0.336 0.840 0.668 - 1C2090 ST4 22 -0.170 0.238 0.669 - 1C2090 ST7 23 -0.072 0.407 0.132 - 1C2090 ST8 24 -0.082 0.112 0.131 - 1C2090 ST5 25 0.183 0.856 0.132 - 1C2090 ST6 26 0.179 0.561 0.131 - 1C2090 ST3 27 0.081 0.391 0.668 - 1C2090 ST2 28 0.091 0.686 0.669 - 1C2090 HO3 29 0.084 0.120 0.595 - 1C2090 HO4 30 0.181 0.230 0.205 - 1C2090 HO2 31 0.441 0.679 0.205 - 1C2090 HO1 32 0.344 0.568 0.595 - 1C2090 OHS3 33 0.101 0.122 0.499 - 1C2090 OHS4 34 0.163 0.228 0.301 - 1C2090 OH2 35 0.424 0.677 0.301 - 1C2090 OH1 36 0.362 0.570 0.499 - 1C2090 AO4 37 0.260 0.101 0.400 - 1C2090 FE23 38 0.004 0.249 0.400 - 1C2090 FEO1 39 0.265 0.698 0.400 - 1C2090 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2090.itp b/package/ClayCode/data/data/UCS/CD21/C2090.itp deleted file mode 100644 index a38776d7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2090.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2090 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2090 OB11 1 -1.050008 16.000000 - 2 obos 1 C2090 OBO44 2 -1.180808 16.000000 - 3 obos 1 C2090 OBO77 3 -1.180808 16.000000 - 4 obos 1 C2090 OBO88 4 -1.180808 16.000000 - 5 ob 1 C2090 OB55 5 -1.050008 16.000000 - 6 ob 1 C2090 OB66 6 -1.050008 16.000000 - 7 obos 1 C2090 OBO33 7 -1.180808 16.000000 - 8 ob 1 C2090 OB22 8 -1.050008 16.000000 - 9 ob 1 C2090 OB34 9 -1.050008 16.000000 - 10 ob 1 C2090 OB14 10 -1.050008 16.000000 - 11 ob 1 C2090 OB43 11 -1.050008 16.000000 - 12 ob 1 C2090 OB85 12 -1.050008 16.000000 - 13 ob 1 C2090 OB78 13 -1.050008 16.000000 - 14 ob 1 C2090 OB58 14 -1.050008 16.000000 - 15 ob 1 C2090 OB67 15 -1.050008 16.000000 - 16 ob 1 C2090 OB56 16 -1.050008 16.000000 - 17 ob 1 C2090 OB76 17 -1.050008 16.000000 - 18 ob 1 C2090 OB12 18 -1.050008 16.000000 - 19 ob 1 C2090 OB23 19 -1.050008 16.000000 - 20 ob 1 C2090 OB21 20 -1.050008 16.000000 - 21 st 1 C2090 ST1 21 2.100000 28.090000 - 22 st 1 C2090 ST4 22 2.100000 28.090000 - 23 st 1 C2090 ST7 23 2.100000 28.090000 - 24 st 1 C2090 ST8 24 2.100000 28.090000 - 25 st 1 C2090 ST5 25 2.100000 28.090000 - 26 st 1 C2090 ST6 26 2.100000 28.090000 - 27 st 1 C2090 ST3 27 2.100000 28.090000 - 28 st 1 C2090 ST2 28 2.100000 28.090000 - 29 ho 1 C2090 HO3 29 0.425000 1.008000 - 30 ho 1 C2090 HO4 30 0.425000 1.008000 - 31 ho 1 C2090 HO2 31 0.425000 1.008000 - 32 ho 1 C2090 HO1 32 0.425000 1.008000 - 33 ohs 1 C2090 OHS3 33 -1.080810 16.000000 - 34 ohs 1 C2090 OHS4 34 -1.080810 16.000000 - 35 oh 1 C2090 OH2 35 -0.950010 16.000000 - 36 oh 1 C2090 OH1 36 -0.950010 16.000000 - 37 ao 1 C2090 AO4 37 1.575000 26.980000 - 38 fe2 1 C2090 FE23 38 1.360000 55.850000 - 39 feo 1 C2090 FEO1 39 1.575000 55.850000 - 40 ao 1 C2090 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2091.gro b/package/ClayCode/data/data/UCS/CD21/C2091.gro deleted file mode 100644 index fcb3bfbc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2091.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2091 - 40 - 1C2091 OB11 1 0.317 0.847 0.506 - 1C2091OBO44 2 -0.155 0.225 0.507 - 1C2091OBO77 3 -0.053 0.400 0.294 - 1C2091OBO88 4 -0.097 0.125 0.294 - 1C2091 OB55 5 0.202 0.848 0.294 - 1C2091 OB66 6 0.164 0.574 0.294 - 1C2091OBO33 7 0.062 0.399 0.506 - 1C2091 OB22 8 0.106 0.673 0.507 - 1C2091 OB34 9 -0.031 0.293 0.730 - 1C2091 OB14 10 0.316 0.988 0.729 - 1C2091 OB43 11 0.229 0.342 0.706 - 1C2091 OB85 12 -0.221 0.057 0.070 - 1C2091 OB78 13 -0.052 0.259 0.071 - 1C2091 OB58 14 0.035 0.008 0.095 - 1C2091 OB67 15 0.040 0.505 0.070 - 1C2091 OB56 16 0.209 0.707 0.071 - 1C2091 OB76 17 0.296 0.457 0.095 - 1C2091 OB12 18 0.229 0.742 0.730 - 1C2091 OB23 19 0.061 0.539 0.729 - 1C2091 OB21 20 0.490 0.790 0.706 - 1C2091 ST1 21 0.336 0.840 0.668 - 1C2091 ST4 22 -0.170 0.238 0.669 - 1C2091 ST7 23 -0.072 0.407 0.132 - 1C2091 ST8 24 -0.082 0.112 0.131 - 1C2091 ST5 25 0.183 0.856 0.132 - 1C2091 ST6 26 0.179 0.561 0.131 - 1C2091 ST3 27 0.081 0.391 0.668 - 1C2091 ST2 28 0.091 0.686 0.669 - 1C2091 HO3 29 0.084 0.120 0.595 - 1C2091 HO4 30 0.181 0.230 0.205 - 1C2091 HO2 31 0.441 0.679 0.205 - 1C2091 HO1 32 0.344 0.568 0.595 - 1C2091 OHS3 33 0.101 0.122 0.499 - 1C2091 OHS4 34 0.163 0.228 0.301 - 1C2091 OH2 35 0.424 0.677 0.301 - 1C2091 OH1 36 0.362 0.570 0.499 - 1C2091 AO4 37 0.260 0.101 0.400 - 1C2091 MGO3 38 0.004 0.249 0.400 - 1C2091 FEO1 39 0.265 0.698 0.400 - 1C2091 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2091.itp b/package/ClayCode/data/data/UCS/CD21/C2091.itp deleted file mode 100644 index 61125540..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2091.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2091 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2091 OB11 1 -1.050008 16.000000 - 2 obos 1 C2091 OBO44 2 -1.180808 16.000000 - 3 obos 1 C2091 OBO77 3 -1.180808 16.000000 - 4 obos 1 C2091 OBO88 4 -1.180808 16.000000 - 5 ob 1 C2091 OB55 5 -1.050008 16.000000 - 6 ob 1 C2091 OB66 6 -1.050008 16.000000 - 7 obos 1 C2091 OBO33 7 -1.180808 16.000000 - 8 ob 1 C2091 OB22 8 -1.050008 16.000000 - 9 ob 1 C2091 OB34 9 -1.050008 16.000000 - 10 ob 1 C2091 OB14 10 -1.050008 16.000000 - 11 ob 1 C2091 OB43 11 -1.050008 16.000000 - 12 ob 1 C2091 OB85 12 -1.050008 16.000000 - 13 ob 1 C2091 OB78 13 -1.050008 16.000000 - 14 ob 1 C2091 OB58 14 -1.050008 16.000000 - 15 ob 1 C2091 OB67 15 -1.050008 16.000000 - 16 ob 1 C2091 OB56 16 -1.050008 16.000000 - 17 ob 1 C2091 OB76 17 -1.050008 16.000000 - 18 ob 1 C2091 OB12 18 -1.050008 16.000000 - 19 ob 1 C2091 OB23 19 -1.050008 16.000000 - 20 ob 1 C2091 OB21 20 -1.050008 16.000000 - 21 st 1 C2091 ST1 21 2.100000 28.090000 - 22 st 1 C2091 ST4 22 2.100000 28.090000 - 23 st 1 C2091 ST7 23 2.100000 28.090000 - 24 st 1 C2091 ST8 24 2.100000 28.090000 - 25 st 1 C2091 ST5 25 2.100000 28.090000 - 26 st 1 C2091 ST6 26 2.100000 28.090000 - 27 st 1 C2091 ST3 27 2.100000 28.090000 - 28 st 1 C2091 ST2 28 2.100000 28.090000 - 29 ho 1 C2091 HO3 29 0.425000 1.008000 - 30 ho 1 C2091 HO4 30 0.425000 1.008000 - 31 ho 1 C2091 HO2 31 0.425000 1.008000 - 32 ho 1 C2091 HO1 32 0.425000 1.008000 - 33 ohs 1 C2091 OHS3 33 -1.080810 16.000000 - 34 ohs 1 C2091 OHS4 34 -1.080810 16.000000 - 35 oh 1 C2091 OH2 35 -0.950010 16.000000 - 36 oh 1 C2091 OH1 36 -0.950010 16.000000 - 37 ao 1 C2091 AO4 37 1.575000 26.980000 - 38 mgo 1 C2091 MGO3 38 1.360000 24.310000 - 39 feo 1 C2091 FEO1 39 1.575000 55.850000 - 40 ao 1 C2091 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2092.gro b/package/ClayCode/data/data/UCS/CD21/C2092.gro deleted file mode 100644 index d8de6a14..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2092.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2092 - 40 - 1C2092OBO11 1 0.317 0.847 0.506 - 1C2092OBO44 2 -0.155 0.225 0.507 - 1C2092OBO77 3 -0.053 0.400 0.294 - 1C2092OBO88 4 -0.097 0.125 0.294 - 1C2092OBO55 5 0.202 0.848 0.294 - 1C2092OBO66 6 0.164 0.574 0.294 - 1C2092OBO33 7 0.062 0.399 0.506 - 1C2092OBO22 8 0.106 0.673 0.507 - 1C2092 OB34 9 -0.031 0.293 0.730 - 1C2092 OB14 10 0.316 0.988 0.729 - 1C2092 OB43 11 0.229 0.342 0.706 - 1C2092 OB85 12 -0.221 0.057 0.070 - 1C2092 OB78 13 -0.052 0.259 0.071 - 1C2092 OB58 14 0.035 0.008 0.095 - 1C2092 OB67 15 0.040 0.505 0.070 - 1C2092 OB56 16 0.209 0.707 0.071 - 1C2092 OB76 17 0.296 0.457 0.095 - 1C2092 OB12 18 0.229 0.742 0.730 - 1C2092 OB23 19 0.061 0.539 0.729 - 1C2092 OB21 20 0.490 0.790 0.706 - 1C2092 ST1 21 0.336 0.840 0.668 - 1C2092 ST4 22 -0.170 0.238 0.669 - 1C2092 ST7 23 -0.072 0.407 0.132 - 1C2092 ST8 24 -0.082 0.112 0.131 - 1C2092 ST5 25 0.183 0.856 0.132 - 1C2092 ST6 26 0.179 0.561 0.131 - 1C2092 ST3 27 0.081 0.391 0.668 - 1C2092 ST2 28 0.091 0.686 0.669 - 1C2092 HO3 29 0.084 0.120 0.595 - 1C2092 HO4 30 0.181 0.230 0.205 - 1C2092 HO2 31 0.441 0.679 0.205 - 1C2092 HO1 32 0.344 0.568 0.595 - 1C2092 OHS3 33 0.101 0.122 0.499 - 1C2092 OHS4 34 0.163 0.228 0.301 - 1C2092 OHS2 35 0.424 0.677 0.301 - 1C2092 OHS1 36 0.362 0.570 0.499 - 1C2092 AO4 37 0.260 0.101 0.400 - 1C2092 FE23 38 0.004 0.249 0.400 - 1C2092 FE21 39 0.265 0.698 0.400 - 1C2092 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2092.itp b/package/ClayCode/data/data/UCS/CD21/C2092.itp deleted file mode 100644 index db4543e5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2092.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2092 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2092 OBO11 1 -1.180817 16.000000 - 2 obos 1 C2092 OBO44 2 -1.180817 16.000000 - 3 obos 1 C2092 OBO77 3 -1.180817 16.000000 - 4 obos 1 C2092 OBO88 4 -1.180817 16.000000 - 5 obos 1 C2092 OBO55 5 -1.180817 16.000000 - 6 obos 1 C2092 OBO66 6 -1.180817 16.000000 - 7 obos 1 C2092 OBO33 7 -1.180817 16.000000 - 8 obos 1 C2092 OBO22 8 -1.180817 16.000000 - 9 ob 1 C2092 OB34 9 -1.050017 16.000000 - 10 ob 1 C2092 OB14 10 -1.050017 16.000000 - 11 ob 1 C2092 OB43 11 -1.050017 16.000000 - 12 ob 1 C2092 OB85 12 -1.050017 16.000000 - 13 ob 1 C2092 OB78 13 -1.050017 16.000000 - 14 ob 1 C2092 OB58 14 -1.050017 16.000000 - 15 ob 1 C2092 OB67 15 -1.050017 16.000000 - 16 ob 1 C2092 OB56 16 -1.050017 16.000000 - 17 ob 1 C2092 OB76 17 -1.050017 16.000000 - 18 ob 1 C2092 OB12 18 -1.050017 16.000000 - 19 ob 1 C2092 OB23 19 -1.050017 16.000000 - 20 ob 1 C2092 OB21 20 -1.050017 16.000000 - 21 st 1 C2092 ST1 21 2.100000 28.090000 - 22 st 1 C2092 ST4 22 2.100000 28.090000 - 23 st 1 C2092 ST7 23 2.100000 28.090000 - 24 st 1 C2092 ST8 24 2.100000 28.090000 - 25 st 1 C2092 ST5 25 2.100000 28.090000 - 26 st 1 C2092 ST6 26 2.100000 28.090000 - 27 st 1 C2092 ST3 27 2.100000 28.090000 - 28 st 1 C2092 ST2 28 2.100000 28.090000 - 29 ho 1 C2092 HO3 29 0.425000 1.008000 - 30 ho 1 C2092 HO4 30 0.425000 1.008000 - 31 ho 1 C2092 HO2 31 0.425000 1.008000 - 32 ho 1 C2092 HO1 32 0.425000 1.008000 - 33 ohs 1 C2092 OHS3 33 -1.080815 16.000000 - 34 ohs 1 C2092 OHS4 34 -1.080815 16.000000 - 35 ohs 1 C2092 OHS2 35 -1.080815 16.000000 - 36 ohs 1 C2092 OHS1 36 -1.080815 16.000000 - 37 ao 1 C2092 AO4 37 1.575000 26.980000 - 38 fe2 1 C2092 FE23 38 1.360000 55.850000 - 39 fe2 1 C2092 FE21 39 1.360000 55.850000 - 40 ao 1 C2092 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2093.gro b/package/ClayCode/data/data/UCS/CD21/C2093.gro deleted file mode 100644 index 11a676f7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2093.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2093 - 40 - 1C2093OBO11 1 0.317 0.847 0.506 - 1C2093OBO44 2 -0.155 0.225 0.507 - 1C2093OBO77 3 -0.053 0.400 0.294 - 1C2093OBO88 4 -0.097 0.125 0.294 - 1C2093OBO55 5 0.202 0.848 0.294 - 1C2093OBO66 6 0.164 0.574 0.294 - 1C2093OBO33 7 0.062 0.399 0.506 - 1C2093OBO22 8 0.106 0.673 0.507 - 1C2093 OB34 9 -0.031 0.293 0.730 - 1C2093 OB14 10 0.316 0.988 0.729 - 1C2093 OB43 11 0.229 0.342 0.706 - 1C2093 OB85 12 -0.221 0.057 0.070 - 1C2093 OB78 13 -0.052 0.259 0.071 - 1C2093 OB58 14 0.035 0.008 0.095 - 1C2093 OB67 15 0.040 0.505 0.070 - 1C2093 OB56 16 0.209 0.707 0.071 - 1C2093 OB76 17 0.296 0.457 0.095 - 1C2093 OB12 18 0.229 0.742 0.730 - 1C2093 OB23 19 0.061 0.539 0.729 - 1C2093 OB21 20 0.490 0.790 0.706 - 1C2093 ST1 21 0.336 0.840 0.668 - 1C2093 ST4 22 -0.170 0.238 0.669 - 1C2093 ST7 23 -0.072 0.407 0.132 - 1C2093 ST8 24 -0.082 0.112 0.131 - 1C2093 ST5 25 0.183 0.856 0.132 - 1C2093 ST6 26 0.179 0.561 0.131 - 1C2093 ST3 27 0.081 0.391 0.668 - 1C2093 ST2 28 0.091 0.686 0.669 - 1C2093 HO3 29 0.084 0.120 0.595 - 1C2093 HO4 30 0.181 0.230 0.205 - 1C2093 HO2 31 0.441 0.679 0.205 - 1C2093 HO1 32 0.344 0.568 0.595 - 1C2093 OHS3 33 0.101 0.122 0.499 - 1C2093 OHS4 34 0.163 0.228 0.301 - 1C2093 OHS2 35 0.424 0.677 0.301 - 1C2093 OHS1 36 0.362 0.570 0.499 - 1C2093 AO4 37 0.260 0.101 0.400 - 1C2093 FE23 38 0.004 0.249 0.400 - 1C2093 MGO1 39 0.265 0.698 0.400 - 1C2093 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2093.itp b/package/ClayCode/data/data/UCS/CD21/C2093.itp deleted file mode 100644 index f385ba6d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2093.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2093 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2093 OBO11 1 -1.180817 16.000000 - 2 obos 1 C2093 OBO44 2 -1.180817 16.000000 - 3 obos 1 C2093 OBO77 3 -1.180817 16.000000 - 4 obos 1 C2093 OBO88 4 -1.180817 16.000000 - 5 obos 1 C2093 OBO55 5 -1.180817 16.000000 - 6 obos 1 C2093 OBO66 6 -1.180817 16.000000 - 7 obos 1 C2093 OBO33 7 -1.180817 16.000000 - 8 obos 1 C2093 OBO22 8 -1.180817 16.000000 - 9 ob 1 C2093 OB34 9 -1.050017 16.000000 - 10 ob 1 C2093 OB14 10 -1.050017 16.000000 - 11 ob 1 C2093 OB43 11 -1.050017 16.000000 - 12 ob 1 C2093 OB85 12 -1.050017 16.000000 - 13 ob 1 C2093 OB78 13 -1.050017 16.000000 - 14 ob 1 C2093 OB58 14 -1.050017 16.000000 - 15 ob 1 C2093 OB67 15 -1.050017 16.000000 - 16 ob 1 C2093 OB56 16 -1.050017 16.000000 - 17 ob 1 C2093 OB76 17 -1.050017 16.000000 - 18 ob 1 C2093 OB12 18 -1.050017 16.000000 - 19 ob 1 C2093 OB23 19 -1.050017 16.000000 - 20 ob 1 C2093 OB21 20 -1.050017 16.000000 - 21 st 1 C2093 ST1 21 2.100000 28.090000 - 22 st 1 C2093 ST4 22 2.100000 28.090000 - 23 st 1 C2093 ST7 23 2.100000 28.090000 - 24 st 1 C2093 ST8 24 2.100000 28.090000 - 25 st 1 C2093 ST5 25 2.100000 28.090000 - 26 st 1 C2093 ST6 26 2.100000 28.090000 - 27 st 1 C2093 ST3 27 2.100000 28.090000 - 28 st 1 C2093 ST2 28 2.100000 28.090000 - 29 ho 1 C2093 HO3 29 0.425000 1.008000 - 30 ho 1 C2093 HO4 30 0.425000 1.008000 - 31 ho 1 C2093 HO2 31 0.425000 1.008000 - 32 ho 1 C2093 HO1 32 0.425000 1.008000 - 33 ohs 1 C2093 OHS3 33 -1.080815 16.000000 - 34 ohs 1 C2093 OHS4 34 -1.080815 16.000000 - 35 ohs 1 C2093 OHS2 35 -1.080815 16.000000 - 36 ohs 1 C2093 OHS1 36 -1.080815 16.000000 - 37 ao 1 C2093 AO4 37 1.575000 26.980000 - 38 fe2 1 C2093 FE23 38 1.360000 55.850000 - 39 mgo 1 C2093 MGO1 39 1.360000 24.310000 - 40 ao 1 C2093 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2093.top b/package/ClayCode/data/data/UCS/CD21/C2093.top deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/data/data/UCS/CD21/C2094.gro b/package/ClayCode/data/data/UCS/CD21/C2094.gro deleted file mode 100644 index 79cca603..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2094.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2094 - 40 - 1C2094OBO11 1 0.317 0.847 0.506 - 1C2094OBO44 2 -0.155 0.225 0.507 - 1C2094OBO77 3 -0.053 0.400 0.294 - 1C2094OBO88 4 -0.097 0.125 0.294 - 1C2094OBO55 5 0.202 0.848 0.294 - 1C2094OBO66 6 0.164 0.574 0.294 - 1C2094OBO33 7 0.062 0.399 0.506 - 1C2094OBO22 8 0.106 0.673 0.507 - 1C2094 OB34 9 -0.031 0.293 0.730 - 1C2094 OB14 10 0.316 0.988 0.729 - 1C2094 OB43 11 0.229 0.342 0.706 - 1C2094 OB85 12 -0.221 0.057 0.070 - 1C2094 OB78 13 -0.052 0.259 0.071 - 1C2094 OB58 14 0.035 0.008 0.095 - 1C2094 OB67 15 0.040 0.505 0.070 - 1C2094 OB56 16 0.209 0.707 0.071 - 1C2094 OB76 17 0.296 0.457 0.095 - 1C2094 OB12 18 0.229 0.742 0.730 - 1C2094 OB23 19 0.061 0.539 0.729 - 1C2094 OB21 20 0.490 0.790 0.706 - 1C2094 ST1 21 0.336 0.840 0.668 - 1C2094 ST4 22 -0.170 0.238 0.669 - 1C2094 ST7 23 -0.072 0.407 0.132 - 1C2094 ST8 24 -0.082 0.112 0.131 - 1C2094 ST5 25 0.183 0.856 0.132 - 1C2094 ST6 26 0.179 0.561 0.131 - 1C2094 ST3 27 0.081 0.391 0.668 - 1C2094 ST2 28 0.091 0.686 0.669 - 1C2094 HO3 29 0.084 0.120 0.595 - 1C2094 HO4 30 0.181 0.230 0.205 - 1C2094 HO2 31 0.441 0.679 0.205 - 1C2094 HO1 32 0.344 0.568 0.595 - 1C2094 OHS3 33 0.101 0.122 0.499 - 1C2094 OHS4 34 0.163 0.228 0.301 - 1C2094 OHS2 35 0.424 0.677 0.301 - 1C2094 OHS1 36 0.362 0.570 0.499 - 1C2094 AO4 37 0.260 0.101 0.400 - 1C2094 MGO3 38 0.004 0.249 0.400 - 1C2094 FE21 39 0.265 0.698 0.400 - 1C2094 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2094.itp b/package/ClayCode/data/data/UCS/CD21/C2094.itp deleted file mode 100644 index 9a5637b4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2094.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2094 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2094 OBO11 1 -1.180817 16.000000 - 2 obos 1 C2094 OBO44 2 -1.180817 16.000000 - 3 obos 1 C2094 OBO77 3 -1.180817 16.000000 - 4 obos 1 C2094 OBO88 4 -1.180817 16.000000 - 5 obos 1 C2094 OBO55 5 -1.180817 16.000000 - 6 obos 1 C2094 OBO66 6 -1.180817 16.000000 - 7 obos 1 C2094 OBO33 7 -1.180817 16.000000 - 8 obos 1 C2094 OBO22 8 -1.180817 16.000000 - 9 ob 1 C2094 OB34 9 -1.050017 16.000000 - 10 ob 1 C2094 OB14 10 -1.050017 16.000000 - 11 ob 1 C2094 OB43 11 -1.050017 16.000000 - 12 ob 1 C2094 OB85 12 -1.050017 16.000000 - 13 ob 1 C2094 OB78 13 -1.050017 16.000000 - 14 ob 1 C2094 OB58 14 -1.050017 16.000000 - 15 ob 1 C2094 OB67 15 -1.050017 16.000000 - 16 ob 1 C2094 OB56 16 -1.050017 16.000000 - 17 ob 1 C2094 OB76 17 -1.050017 16.000000 - 18 ob 1 C2094 OB12 18 -1.050017 16.000000 - 19 ob 1 C2094 OB23 19 -1.050017 16.000000 - 20 ob 1 C2094 OB21 20 -1.050017 16.000000 - 21 st 1 C2094 ST1 21 2.100000 28.090000 - 22 st 1 C2094 ST4 22 2.100000 28.090000 - 23 st 1 C2094 ST7 23 2.100000 28.090000 - 24 st 1 C2094 ST8 24 2.100000 28.090000 - 25 st 1 C2094 ST5 25 2.100000 28.090000 - 26 st 1 C2094 ST6 26 2.100000 28.090000 - 27 st 1 C2094 ST3 27 2.100000 28.090000 - 28 st 1 C2094 ST2 28 2.100000 28.090000 - 29 ho 1 C2094 HO3 29 0.425000 1.008000 - 30 ho 1 C2094 HO4 30 0.425000 1.008000 - 31 ho 1 C2094 HO2 31 0.425000 1.008000 - 32 ho 1 C2094 HO1 32 0.425000 1.008000 - 33 ohs 1 C2094 OHS3 33 -1.080815 16.000000 - 34 ohs 1 C2094 OHS4 34 -1.080815 16.000000 - 35 ohs 1 C2094 OHS2 35 -1.080815 16.000000 - 36 ohs 1 C2094 OHS1 36 -1.080815 16.000000 - 37 ao 1 C2094 AO4 37 1.575000 26.980000 - 38 mgo 1 C2094 MGO3 38 1.360000 24.310000 - 39 fe2 1 C2094 FE21 39 1.360000 55.850000 - 40 ao 1 C2094 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2095.gro b/package/ClayCode/data/data/UCS/CD21/C2095.gro deleted file mode 100644 index 56e9f8c4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2095.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2095 - 40 - 1C2095OBO11 1 0.317 0.847 0.506 - 1C2095OBO44 2 -0.155 0.225 0.507 - 1C2095OBO77 3 -0.053 0.400 0.294 - 1C2095OBO88 4 -0.097 0.125 0.294 - 1C2095OBO55 5 0.202 0.848 0.294 - 1C2095OBO66 6 0.164 0.574 0.294 - 1C2095OBO33 7 0.062 0.399 0.506 - 1C2095OBO22 8 0.106 0.673 0.507 - 1C2095 OB34 9 -0.031 0.293 0.730 - 1C2095 OB14 10 0.316 0.988 0.729 - 1C2095 OB43 11 0.229 0.342 0.706 - 1C2095 OB85 12 -0.221 0.057 0.070 - 1C2095 OB78 13 -0.052 0.259 0.071 - 1C2095 OB58 14 0.035 0.008 0.095 - 1C2095 OB67 15 0.040 0.505 0.070 - 1C2095 OB56 16 0.209 0.707 0.071 - 1C2095 OB76 17 0.296 0.457 0.095 - 1C2095 OB12 18 0.229 0.742 0.730 - 1C2095 OB23 19 0.061 0.539 0.729 - 1C2095 OB21 20 0.490 0.790 0.706 - 1C2095 ST1 21 0.336 0.840 0.668 - 1C2095 ST4 22 -0.170 0.238 0.669 - 1C2095 ST7 23 -0.072 0.407 0.132 - 1C2095 ST8 24 -0.082 0.112 0.131 - 1C2095 ST5 25 0.183 0.856 0.132 - 1C2095 ST6 26 0.179 0.561 0.131 - 1C2095 ST3 27 0.081 0.391 0.668 - 1C2095 ST2 28 0.091 0.686 0.669 - 1C2095 HO3 29 0.084 0.120 0.595 - 1C2095 HO4 30 0.181 0.230 0.205 - 1C2095 HO2 31 0.441 0.679 0.205 - 1C2095 HO1 32 0.344 0.568 0.595 - 1C2095 OHS3 33 0.101 0.122 0.499 - 1C2095 OHS4 34 0.163 0.228 0.301 - 1C2095 OHS2 35 0.424 0.677 0.301 - 1C2095 OHS1 36 0.362 0.570 0.499 - 1C2095 AO4 37 0.260 0.101 0.400 - 1C2095 MGO3 38 0.004 0.249 0.400 - 1C2095 MGO1 39 0.265 0.698 0.400 - 1C2095 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2095.itp b/package/ClayCode/data/data/UCS/CD21/C2095.itp deleted file mode 100644 index 06aa55b3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2095.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2095 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2095 OBO11 1 -1.180817 16.000000 - 2 obos 1 C2095 OBO44 2 -1.180817 16.000000 - 3 obos 1 C2095 OBO77 3 -1.180817 16.000000 - 4 obos 1 C2095 OBO88 4 -1.180817 16.000000 - 5 obos 1 C2095 OBO55 5 -1.180817 16.000000 - 6 obos 1 C2095 OBO66 6 -1.180817 16.000000 - 7 obos 1 C2095 OBO33 7 -1.180817 16.000000 - 8 obos 1 C2095 OBO22 8 -1.180817 16.000000 - 9 ob 1 C2095 OB34 9 -1.050017 16.000000 - 10 ob 1 C2095 OB14 10 -1.050017 16.000000 - 11 ob 1 C2095 OB43 11 -1.050017 16.000000 - 12 ob 1 C2095 OB85 12 -1.050017 16.000000 - 13 ob 1 C2095 OB78 13 -1.050017 16.000000 - 14 ob 1 C2095 OB58 14 -1.050017 16.000000 - 15 ob 1 C2095 OB67 15 -1.050017 16.000000 - 16 ob 1 C2095 OB56 16 -1.050017 16.000000 - 17 ob 1 C2095 OB76 17 -1.050017 16.000000 - 18 ob 1 C2095 OB12 18 -1.050017 16.000000 - 19 ob 1 C2095 OB23 19 -1.050017 16.000000 - 20 ob 1 C2095 OB21 20 -1.050017 16.000000 - 21 st 1 C2095 ST1 21 2.100000 28.090000 - 22 st 1 C2095 ST4 22 2.100000 28.090000 - 23 st 1 C2095 ST7 23 2.100000 28.090000 - 24 st 1 C2095 ST8 24 2.100000 28.090000 - 25 st 1 C2095 ST5 25 2.100000 28.090000 - 26 st 1 C2095 ST6 26 2.100000 28.090000 - 27 st 1 C2095 ST3 27 2.100000 28.090000 - 28 st 1 C2095 ST2 28 2.100000 28.090000 - 29 ho 1 C2095 HO3 29 0.425000 1.008000 - 30 ho 1 C2095 HO4 30 0.425000 1.008000 - 31 ho 1 C2095 HO2 31 0.425000 1.008000 - 32 ho 1 C2095 HO1 32 0.425000 1.008000 - 33 ohs 1 C2095 OHS3 33 -1.080815 16.000000 - 34 ohs 1 C2095 OHS4 34 -1.080815 16.000000 - 35 ohs 1 C2095 OHS2 35 -1.080815 16.000000 - 36 ohs 1 C2095 OHS1 36 -1.080815 16.000000 - 37 ao 1 C2095 AO4 37 1.575000 26.980000 - 38 mgo 1 C2095 MGO3 38 1.360000 24.310000 - 39 mgo 1 C2095 MGO1 39 1.360000 24.310000 - 40 ao 1 C2095 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2096.gro b/package/ClayCode/data/data/UCS/CD21/C2096.gro deleted file mode 100644 index 1d58373a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2096.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2096 - 40 - 1C2096OBT11 1 0.317 0.847 0.506 - 1C2096 OB44 2 -0.155 0.225 0.507 - 1C2096 OB77 3 -0.053 0.400 0.294 - 1C2096OBT88 4 -0.097 0.125 0.294 - 1C2096 OB55 5 0.202 0.848 0.294 - 1C2096 OB66 6 0.164 0.574 0.294 - 1C2096OBT33 7 0.062 0.399 0.506 - 1C2096 OB22 8 0.106 0.673 0.507 - 1C2096OBT34 9 -0.031 0.293 0.730 - 1C2096OBT14 10 0.316 0.988 0.729 - 1C2096OBT43 11 0.229 0.342 0.706 - 1C2096OBT85 12 -0.221 0.057 0.070 - 1C2096OBT78 13 -0.052 0.259 0.071 - 1C2096OBT58 14 0.035 0.008 0.095 - 1C2096 OB67 15 0.040 0.505 0.070 - 1C2096 OB56 16 0.209 0.707 0.071 - 1C2096 OB76 17 0.296 0.457 0.095 - 1C2096OBT12 18 0.229 0.742 0.730 - 1C2096OBT23 19 0.061 0.539 0.729 - 1C2096OBT21 20 0.490 0.790 0.706 - 1C2096 AT1 21 0.336 0.840 0.668 - 1C2096 ST4 22 -0.170 0.238 0.669 - 1C2096 ST7 23 -0.072 0.407 0.132 - 1C2096 AT8 24 -0.082 0.112 0.131 - 1C2096 ST5 25 0.183 0.856 0.132 - 1C2096 ST6 26 0.179 0.561 0.131 - 1C2096 AT3 27 0.081 0.391 0.668 - 1C2096 ST2 28 0.091 0.686 0.669 - 1C2096 HO3 29 0.084 0.120 0.595 - 1C2096 HO4 30 0.181 0.230 0.205 - 1C2096 HO2 31 0.441 0.679 0.205 - 1C2096 HO1 32 0.344 0.568 0.595 - 1C2096 OH3 33 0.101 0.122 0.499 - 1C2096 OH4 34 0.163 0.228 0.301 - 1C2096 OH2 35 0.424 0.677 0.301 - 1C2096 OH1 36 0.362 0.570 0.499 - 1C2096 AO4 37 0.260 0.101 0.400 - 1C2096 AO3 38 0.004 0.249 0.400 - 1C2096 AO1 39 0.265 0.698 0.400 - 1C2096 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2096.itp b/package/ClayCode/data/data/UCS/CD21/C2096.itp deleted file mode 100644 index cb3b2fd9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2096.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2096 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2096 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2096 OB44 2 -1.049975 16.000000 - 3 ob 1 C2096 OB77 3 -1.049975 16.000000 - 4 obts 1 C2096 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2096 OB55 5 -1.049975 16.000000 - 6 ob 1 C2096 OB66 6 -1.049975 16.000000 - 7 obts 1 C2096 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2096 OB22 8 -1.049975 16.000000 - 9 obts 1 C2096 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2096 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2096 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2096 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2096 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2096 OBT58 14 -1.168775 16.000000 - 15 ob 1 C2096 OB67 15 -1.049975 16.000000 - 16 ob 1 C2096 OB56 16 -1.049975 16.000000 - 17 ob 1 C2096 OB76 17 -1.049975 16.000000 - 18 obts 1 C2096 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2096 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2096 OBT21 20 -1.168775 16.000000 - 21 at 1 C2096 AT1 21 1.575000 26.980000 - 22 st 1 C2096 ST4 22 2.100000 28.090000 - 23 st 1 C2096 ST7 23 2.100000 28.090000 - 24 at 1 C2096 AT8 24 1.575000 26.980000 - 25 st 1 C2096 ST5 25 2.100000 28.090000 - 26 st 1 C2096 ST6 26 2.100000 28.090000 - 27 at 1 C2096 AT3 27 1.575000 26.980000 - 28 st 1 C2096 ST2 28 2.100000 28.090000 - 29 ho 1 C2096 HO3 29 0.425000 1.008000 - 30 ho 1 C2096 HO4 30 0.425000 1.008000 - 31 ho 1 C2096 HO2 31 0.425000 1.008000 - 32 ho 1 C2096 HO1 32 0.425000 1.008000 - 33 oh 1 C2096 OH3 33 -0.949975 16.000000 - 34 oh 1 C2096 OH4 34 -0.949975 16.000000 - 35 oh 1 C2096 OH2 35 -0.949975 16.000000 - 36 oh 1 C2096 OH1 36 -0.949975 16.000000 - 37 ao 1 C2096 AO4 37 1.575000 26.980000 - 38 ao 1 C2096 AO3 38 1.575000 26.980000 - 39 ao 1 C2096 AO1 39 1.575000 26.980000 - 40 ao 1 C2096 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2097.gro b/package/ClayCode/data/data/UCS/CD21/C2097.gro deleted file mode 100644 index 60f20fb3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2097.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2097 - 40 - 1C2097OBT11 1 0.317 0.847 0.506 - 1C2097 OB44 2 -0.155 0.225 0.507 - 1C2097 OB77 3 -0.053 0.400 0.294 - 1C2097 OB88 4 -0.097 0.125 0.294 - 1C2097 OB55 5 0.202 0.848 0.294 - 1C2097OBT66 6 0.164 0.574 0.294 - 1C2097OBT33 7 0.062 0.399 0.506 - 1C2097 OB22 8 0.106 0.673 0.507 - 1C2097OBT34 9 -0.031 0.293 0.730 - 1C2097OBT14 10 0.316 0.988 0.729 - 1C2097OBT43 11 0.229 0.342 0.706 - 1C2097 OB85 12 -0.221 0.057 0.070 - 1C2097 OB78 13 -0.052 0.259 0.071 - 1C2097 OB58 14 0.035 0.008 0.095 - 1C2097OBT67 15 0.040 0.505 0.070 - 1C2097OBT56 16 0.209 0.707 0.071 - 1C2097OBT76 17 0.296 0.457 0.095 - 1C2097OBT12 18 0.229 0.742 0.730 - 1C2097OBT23 19 0.061 0.539 0.729 - 1C2097OBT21 20 0.490 0.790 0.706 - 1C2097 AT1 21 0.336 0.840 0.668 - 1C2097 ST4 22 -0.170 0.238 0.669 - 1C2097 ST7 23 -0.072 0.407 0.132 - 1C2097 ST8 24 -0.082 0.112 0.131 - 1C2097 ST5 25 0.183 0.856 0.132 - 1C2097 AT6 26 0.179 0.561 0.131 - 1C2097 AT3 27 0.081 0.391 0.668 - 1C2097 ST2 28 0.091 0.686 0.669 - 1C2097 HO3 29 0.084 0.120 0.595 - 1C2097 HO4 30 0.181 0.230 0.205 - 1C2097 HO2 31 0.441 0.679 0.205 - 1C2097 HO1 32 0.344 0.568 0.595 - 1C2097 OH3 33 0.101 0.122 0.499 - 1C2097 OH4 34 0.163 0.228 0.301 - 1C2097 OH2 35 0.424 0.677 0.301 - 1C2097 OH1 36 0.362 0.570 0.499 - 1C2097 AO4 37 0.260 0.101 0.400 - 1C2097 AO3 38 0.004 0.249 0.400 - 1C2097 AO1 39 0.265 0.698 0.400 - 1C2097 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2097.itp b/package/ClayCode/data/data/UCS/CD21/C2097.itp deleted file mode 100644 index 59728cdf..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2097.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2097 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2097 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2097 OB44 2 -1.049975 16.000000 - 3 ob 1 C2097 OB77 3 -1.049975 16.000000 - 4 ob 1 C2097 OB88 4 -1.049975 16.000000 - 5 ob 1 C2097 OB55 5 -1.049975 16.000000 - 6 obts 1 C2097 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2097 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2097 OB22 8 -1.049975 16.000000 - 9 obts 1 C2097 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2097 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2097 OBT43 11 -1.168775 16.000000 - 12 ob 1 C2097 OB85 12 -1.049975 16.000000 - 13 ob 1 C2097 OB78 13 -1.049975 16.000000 - 14 ob 1 C2097 OB58 14 -1.049975 16.000000 - 15 obts 1 C2097 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2097 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2097 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2097 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2097 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2097 OBT21 20 -1.168775 16.000000 - 21 at 1 C2097 AT1 21 1.575000 26.980000 - 22 st 1 C2097 ST4 22 2.100000 28.090000 - 23 st 1 C2097 ST7 23 2.100000 28.090000 - 24 st 1 C2097 ST8 24 2.100000 28.090000 - 25 st 1 C2097 ST5 25 2.100000 28.090000 - 26 at 1 C2097 AT6 26 1.575000 26.980000 - 27 at 1 C2097 AT3 27 1.575000 26.980000 - 28 st 1 C2097 ST2 28 2.100000 28.090000 - 29 ho 1 C2097 HO3 29 0.425000 1.008000 - 30 ho 1 C2097 HO4 30 0.425000 1.008000 - 31 ho 1 C2097 HO2 31 0.425000 1.008000 - 32 ho 1 C2097 HO1 32 0.425000 1.008000 - 33 oh 1 C2097 OH3 33 -0.949975 16.000000 - 34 oh 1 C2097 OH4 34 -0.949975 16.000000 - 35 oh 1 C2097 OH2 35 -0.949975 16.000000 - 36 oh 1 C2097 OH1 36 -0.949975 16.000000 - 37 ao 1 C2097 AO4 37 1.575000 26.980000 - 38 ao 1 C2097 AO3 38 1.575000 26.980000 - 39 ao 1 C2097 AO1 39 1.575000 26.980000 - 40 ao 1 C2097 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2098.gro b/package/ClayCode/data/data/UCS/CD21/C2098.gro deleted file mode 100644 index 7af23ba8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2098.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2098 - 40 - 1C2098OBT11 1 0.317 0.847 0.506 - 1C2098 OB44 2 -0.155 0.225 0.507 - 1C2098 OB77 3 -0.053 0.400 0.294 - 1C2098OBT88 4 -0.097 0.125 0.294 - 1C2098 OB55 5 0.202 0.848 0.294 - 1C2098 OB66 6 0.164 0.574 0.294 - 1C2098OBT33 7 0.062 0.399 0.506 - 1C2098 OB22 8 0.106 0.673 0.507 - 1C2098OBT34 9 -0.031 0.293 0.730 - 1C2098OBT14 10 0.316 0.988 0.729 - 1C2098OBT43 11 0.229 0.342 0.706 - 1C2098OBT85 12 -0.221 0.057 0.070 - 1C2098OBT78 13 -0.052 0.259 0.071 - 1C2098OBT58 14 0.035 0.008 0.095 - 1C2098 OB67 15 0.040 0.505 0.070 - 1C2098 OB56 16 0.209 0.707 0.071 - 1C2098 OB76 17 0.296 0.457 0.095 - 1C2098OBT12 18 0.229 0.742 0.730 - 1C2098OBT23 19 0.061 0.539 0.729 - 1C2098OBT21 20 0.490 0.790 0.706 - 1C2098 AT1 21 0.336 0.840 0.668 - 1C2098 ST4 22 -0.170 0.238 0.669 - 1C2098 ST7 23 -0.072 0.407 0.132 - 1C2098 FET8 24 -0.082 0.112 0.131 - 1C2098 ST5 25 0.183 0.856 0.132 - 1C2098 ST6 26 0.179 0.561 0.131 - 1C2098 AT3 27 0.081 0.391 0.668 - 1C2098 ST2 28 0.091 0.686 0.669 - 1C2098 HO3 29 0.084 0.120 0.595 - 1C2098 HO4 30 0.181 0.230 0.205 - 1C2098 HO2 31 0.441 0.679 0.205 - 1C2098 HO1 32 0.344 0.568 0.595 - 1C2098 OH3 33 0.101 0.122 0.499 - 1C2098 OH4 34 0.163 0.228 0.301 - 1C2098 OH2 35 0.424 0.677 0.301 - 1C2098 OH1 36 0.362 0.570 0.499 - 1C2098 AO4 37 0.260 0.101 0.400 - 1C2098 AO3 38 0.004 0.249 0.400 - 1C2098 AO1 39 0.265 0.698 0.400 - 1C2098 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2098.itp b/package/ClayCode/data/data/UCS/CD21/C2098.itp deleted file mode 100644 index 18fc9925..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2098.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2098 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2098 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2098 OB44 2 -1.049975 16.000000 - 3 ob 1 C2098 OB77 3 -1.049975 16.000000 - 4 obts 1 C2098 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2098 OB55 5 -1.049975 16.000000 - 6 ob 1 C2098 OB66 6 -1.049975 16.000000 - 7 obts 1 C2098 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2098 OB22 8 -1.049975 16.000000 - 9 obts 1 C2098 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2098 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2098 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2098 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2098 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2098 OBT58 14 -1.168775 16.000000 - 15 ob 1 C2098 OB67 15 -1.049975 16.000000 - 16 ob 1 C2098 OB56 16 -1.049975 16.000000 - 17 ob 1 C2098 OB76 17 -1.049975 16.000000 - 18 obts 1 C2098 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2098 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2098 OBT21 20 -1.168775 16.000000 - 21 at 1 C2098 AT1 21 1.575000 26.980000 - 22 st 1 C2098 ST4 22 2.100000 28.090000 - 23 st 1 C2098 ST7 23 2.100000 28.090000 - 24 fet 1 C2098 FET8 24 1.575000 55.850000 - 25 st 1 C2098 ST5 25 2.100000 28.090000 - 26 st 1 C2098 ST6 26 2.100000 28.090000 - 27 at 1 C2098 AT3 27 1.575000 26.980000 - 28 st 1 C2098 ST2 28 2.100000 28.090000 - 29 ho 1 C2098 HO3 29 0.425000 1.008000 - 30 ho 1 C2098 HO4 30 0.425000 1.008000 - 31 ho 1 C2098 HO2 31 0.425000 1.008000 - 32 ho 1 C2098 HO1 32 0.425000 1.008000 - 33 oh 1 C2098 OH3 33 -0.949975 16.000000 - 34 oh 1 C2098 OH4 34 -0.949975 16.000000 - 35 oh 1 C2098 OH2 35 -0.949975 16.000000 - 36 oh 1 C2098 OH1 36 -0.949975 16.000000 - 37 ao 1 C2098 AO4 37 1.575000 26.980000 - 38 ao 1 C2098 AO3 38 1.575000 26.980000 - 39 ao 1 C2098 AO1 39 1.575000 26.980000 - 40 ao 1 C2098 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2099.gro b/package/ClayCode/data/data/UCS/CD21/C2099.gro deleted file mode 100644 index e07ddbba..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2099.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2099 - 40 - 1C2099OBT11 1 0.317 0.847 0.506 - 1C2099 OB44 2 -0.155 0.225 0.507 - 1C2099 OB77 3 -0.053 0.400 0.294 - 1C2099 OB88 4 -0.097 0.125 0.294 - 1C2099 OB55 5 0.202 0.848 0.294 - 1C2099OBT66 6 0.164 0.574 0.294 - 1C2099OBT33 7 0.062 0.399 0.506 - 1C2099 OB22 8 0.106 0.673 0.507 - 1C2099OBT34 9 -0.031 0.293 0.730 - 1C2099OBT14 10 0.316 0.988 0.729 - 1C2099OBT43 11 0.229 0.342 0.706 - 1C2099 OB85 12 -0.221 0.057 0.070 - 1C2099 OB78 13 -0.052 0.259 0.071 - 1C2099 OB58 14 0.035 0.008 0.095 - 1C2099OBT67 15 0.040 0.505 0.070 - 1C2099OBT56 16 0.209 0.707 0.071 - 1C2099OBT76 17 0.296 0.457 0.095 - 1C2099OBT12 18 0.229 0.742 0.730 - 1C2099OBT23 19 0.061 0.539 0.729 - 1C2099OBT21 20 0.490 0.790 0.706 - 1C2099 AT1 21 0.336 0.840 0.668 - 1C2099 ST4 22 -0.170 0.238 0.669 - 1C2099 ST7 23 -0.072 0.407 0.132 - 1C2099 ST8 24 -0.082 0.112 0.131 - 1C2099 ST5 25 0.183 0.856 0.132 - 1C2099 FET6 26 0.179 0.561 0.131 - 1C2099 AT3 27 0.081 0.391 0.668 - 1C2099 ST2 28 0.091 0.686 0.669 - 1C2099 HO3 29 0.084 0.120 0.595 - 1C2099 HO4 30 0.181 0.230 0.205 - 1C2099 HO2 31 0.441 0.679 0.205 - 1C2099 HO1 32 0.344 0.568 0.595 - 1C2099 OH3 33 0.101 0.122 0.499 - 1C2099 OH4 34 0.163 0.228 0.301 - 1C2099 OH2 35 0.424 0.677 0.301 - 1C2099 OH1 36 0.362 0.570 0.499 - 1C2099 AO4 37 0.260 0.101 0.400 - 1C2099 AO3 38 0.004 0.249 0.400 - 1C2099 AO1 39 0.265 0.698 0.400 - 1C2099 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2099.itp b/package/ClayCode/data/data/UCS/CD21/C2099.itp deleted file mode 100644 index 857aefaf..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2099.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2099 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2099 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2099 OB44 2 -1.049975 16.000000 - 3 ob 1 C2099 OB77 3 -1.049975 16.000000 - 4 ob 1 C2099 OB88 4 -1.049975 16.000000 - 5 ob 1 C2099 OB55 5 -1.049975 16.000000 - 6 obts 1 C2099 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2099 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2099 OB22 8 -1.049975 16.000000 - 9 obts 1 C2099 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2099 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2099 OBT43 11 -1.168775 16.000000 - 12 ob 1 C2099 OB85 12 -1.049975 16.000000 - 13 ob 1 C2099 OB78 13 -1.049975 16.000000 - 14 ob 1 C2099 OB58 14 -1.049975 16.000000 - 15 obts 1 C2099 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2099 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2099 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2099 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2099 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2099 OBT21 20 -1.168775 16.000000 - 21 at 1 C2099 AT1 21 1.575000 26.980000 - 22 st 1 C2099 ST4 22 2.100000 28.090000 - 23 st 1 C2099 ST7 23 2.100000 28.090000 - 24 st 1 C2099 ST8 24 2.100000 28.090000 - 25 st 1 C2099 ST5 25 2.100000 28.090000 - 26 fet 1 C2099 FET6 26 1.575000 55.850000 - 27 at 1 C2099 AT3 27 1.575000 26.980000 - 28 st 1 C2099 ST2 28 2.100000 28.090000 - 29 ho 1 C2099 HO3 29 0.425000 1.008000 - 30 ho 1 C2099 HO4 30 0.425000 1.008000 - 31 ho 1 C2099 HO2 31 0.425000 1.008000 - 32 ho 1 C2099 HO1 32 0.425000 1.008000 - 33 oh 1 C2099 OH3 33 -0.949975 16.000000 - 34 oh 1 C2099 OH4 34 -0.949975 16.000000 - 35 oh 1 C2099 OH2 35 -0.949975 16.000000 - 36 oh 1 C2099 OH1 36 -0.949975 16.000000 - 37 ao 1 C2099 AO4 37 1.575000 26.980000 - 38 ao 1 C2099 AO3 38 1.575000 26.980000 - 39 ao 1 C2099 AO1 39 1.575000 26.980000 - 40 ao 1 C2099 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2100.gro b/package/ClayCode/data/data/UCS/CD21/C2100.gro deleted file mode 100644 index e5f55f6f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2100.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2100 - 40 - 1C2100OBT11 1 0.317 0.847 0.506 - 1C2100 OB44 2 -0.155 0.225 0.507 - 1C2100 OB77 3 -0.053 0.400 0.294 - 1C2100 OB88 4 -0.097 0.125 0.294 - 1C2100 OB55 5 0.202 0.848 0.294 - 1C2100 OB66 6 0.164 0.574 0.294 - 1C2100OBT33 7 0.062 0.399 0.506 - 1C2100 OB22 8 0.106 0.673 0.507 - 1C2100OBT34 9 -0.031 0.293 0.730 - 1C2100OBT14 10 0.316 0.988 0.729 - 1C2100OBT43 11 0.229 0.342 0.706 - 1C2100 OB85 12 -0.221 0.057 0.070 - 1C2100 OB78 13 -0.052 0.259 0.071 - 1C2100 OB58 14 0.035 0.008 0.095 - 1C2100 OB67 15 0.040 0.505 0.070 - 1C2100 OB56 16 0.209 0.707 0.071 - 1C2100 OB76 17 0.296 0.457 0.095 - 1C2100OBT12 18 0.229 0.742 0.730 - 1C2100OBT23 19 0.061 0.539 0.729 - 1C2100OBT21 20 0.490 0.790 0.706 - 1C2100 AT1 21 0.336 0.840 0.668 - 1C2100 ST4 22 -0.170 0.238 0.669 - 1C2100 ST7 23 -0.072 0.407 0.132 - 1C2100 ST8 24 -0.082 0.112 0.131 - 1C2100 ST5 25 0.183 0.856 0.132 - 1C2100 ST6 26 0.179 0.561 0.131 - 1C2100 AT3 27 0.081 0.391 0.668 - 1C2100 ST2 28 0.091 0.686 0.669 - 1C2100 HO3 29 0.084 0.120 0.595 - 1C2100 HO4 30 0.181 0.230 0.205 - 1C2100 HO2 31 0.441 0.679 0.205 - 1C2100 HO1 32 0.344 0.568 0.595 - 1C2100 OH3 33 0.101 0.122 0.499 - 1C2100 OH4 34 0.163 0.228 0.301 - 1C2100 OH2 35 0.424 0.677 0.301 - 1C2100 OH1 36 0.362 0.570 0.499 - 1C2100 AO4 37 0.260 0.101 0.400 - 1C2100 FEO3 38 0.004 0.249 0.400 - 1C2100 AO1 39 0.265 0.698 0.400 - 1C2100 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2100.itp b/package/ClayCode/data/data/UCS/CD21/C2100.itp deleted file mode 100644 index 5927cca2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2100.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2100 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2100 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2100 OB44 2 -1.049983 16.000000 - 3 ob 1 C2100 OB77 3 -1.049983 16.000000 - 4 ob 1 C2100 OB88 4 -1.049983 16.000000 - 5 ob 1 C2100 OB55 5 -1.049983 16.000000 - 6 ob 1 C2100 OB66 6 -1.049983 16.000000 - 7 obts 1 C2100 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2100 OB22 8 -1.049983 16.000000 - 9 obts 1 C2100 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2100 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2100 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2100 OB85 12 -1.049983 16.000000 - 13 ob 1 C2100 OB78 13 -1.049983 16.000000 - 14 ob 1 C2100 OB58 14 -1.049983 16.000000 - 15 ob 1 C2100 OB67 15 -1.049983 16.000000 - 16 ob 1 C2100 OB56 16 -1.049983 16.000000 - 17 ob 1 C2100 OB76 17 -1.049983 16.000000 - 18 obts 1 C2100 OBT12 18 -1.168783 16.000000 - 19 obts 1 C2100 OBT23 19 -1.168783 16.000000 - 20 obts 1 C2100 OBT21 20 -1.168783 16.000000 - 21 at 1 C2100 AT1 21 1.575000 26.980000 - 22 st 1 C2100 ST4 22 2.100000 28.090000 - 23 st 1 C2100 ST7 23 2.100000 28.090000 - 24 st 1 C2100 ST8 24 2.100000 28.090000 - 25 st 1 C2100 ST5 25 2.100000 28.090000 - 26 st 1 C2100 ST6 26 2.100000 28.090000 - 27 at 1 C2100 AT3 27 1.575000 26.980000 - 28 st 1 C2100 ST2 28 2.100000 28.090000 - 29 ho 1 C2100 HO3 29 0.425000 1.008000 - 30 ho 1 C2100 HO4 30 0.425000 1.008000 - 31 ho 1 C2100 HO2 31 0.425000 1.008000 - 32 ho 1 C2100 HO1 32 0.425000 1.008000 - 33 oh 1 C2100 OH3 33 -0.949985 16.000000 - 34 oh 1 C2100 OH4 34 -0.949985 16.000000 - 35 oh 1 C2100 OH2 35 -0.949985 16.000000 - 36 oh 1 C2100 OH1 36 -0.949985 16.000000 - 37 ao 1 C2100 AO4 37 1.575000 26.980000 - 38 feo 1 C2100 FEO3 38 1.575000 55.850000 - 39 ao 1 C2100 AO1 39 1.575000 26.980000 - 40 ao 1 C2100 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2101.gro b/package/ClayCode/data/data/UCS/CD21/C2101.gro deleted file mode 100644 index 2c057681..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2101.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2101 - 40 - 1C2101OBT11 1 0.317 0.847 0.506 - 1C2101 OB44 2 -0.155 0.225 0.507 - 1C2101 OB77 3 -0.053 0.400 0.294 - 1C2101 OB88 4 -0.097 0.125 0.294 - 1C2101 OB55 5 0.202 0.848 0.294 - 1C2101 OB66 6 0.164 0.574 0.294 - 1C2101OBT33 7 0.062 0.399 0.506 - 1C2101 OB22 8 0.106 0.673 0.507 - 1C2101OBT34 9 -0.031 0.293 0.730 - 1C2101OBT14 10 0.316 0.988 0.729 - 1C2101OBT43 11 0.229 0.342 0.706 - 1C2101 OB85 12 -0.221 0.057 0.070 - 1C2101 OB78 13 -0.052 0.259 0.071 - 1C2101 OB58 14 0.035 0.008 0.095 - 1C2101 OB67 15 0.040 0.505 0.070 - 1C2101 OB56 16 0.209 0.707 0.071 - 1C2101 OB76 17 0.296 0.457 0.095 - 1C2101OBT12 18 0.229 0.742 0.730 - 1C2101OBT23 19 0.061 0.539 0.729 - 1C2101OBT21 20 0.490 0.790 0.706 - 1C2101 AT1 21 0.336 0.840 0.668 - 1C2101 ST4 22 -0.170 0.238 0.669 - 1C2101 ST7 23 -0.072 0.407 0.132 - 1C2101 ST8 24 -0.082 0.112 0.131 - 1C2101 ST5 25 0.183 0.856 0.132 - 1C2101 ST6 26 0.179 0.561 0.131 - 1C2101 AT3 27 0.081 0.391 0.668 - 1C2101 ST2 28 0.091 0.686 0.669 - 1C2101 HO3 29 0.084 0.120 0.595 - 1C2101 HO4 30 0.181 0.230 0.205 - 1C2101 HO2 31 0.441 0.679 0.205 - 1C2101 HO1 32 0.344 0.568 0.595 - 1C2101 OH3 33 0.101 0.122 0.499 - 1C2101 OH4 34 0.163 0.228 0.301 - 1C2101 OH2 35 0.424 0.677 0.301 - 1C2101 OH1 36 0.362 0.570 0.499 - 1C2101 AO4 37 0.260 0.101 0.400 - 1C2101 AO3 38 0.004 0.249 0.400 - 1C2101 FEO1 39 0.265 0.698 0.400 - 1C2101 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2101.itp b/package/ClayCode/data/data/UCS/CD21/C2101.itp deleted file mode 100644 index d40a2e46..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2101.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2101 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2101 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2101 OB44 2 -1.049983 16.000000 - 3 ob 1 C2101 OB77 3 -1.049983 16.000000 - 4 ob 1 C2101 OB88 4 -1.049983 16.000000 - 5 ob 1 C2101 OB55 5 -1.049983 16.000000 - 6 ob 1 C2101 OB66 6 -1.049983 16.000000 - 7 obts 1 C2101 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2101 OB22 8 -1.049983 16.000000 - 9 obts 1 C2101 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2101 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2101 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2101 OB85 12 -1.049983 16.000000 - 13 ob 1 C2101 OB78 13 -1.049983 16.000000 - 14 ob 1 C2101 OB58 14 -1.049983 16.000000 - 15 ob 1 C2101 OB67 15 -1.049983 16.000000 - 16 ob 1 C2101 OB56 16 -1.049983 16.000000 - 17 ob 1 C2101 OB76 17 -1.049983 16.000000 - 18 obts 1 C2101 OBT12 18 -1.168783 16.000000 - 19 obts 1 C2101 OBT23 19 -1.168783 16.000000 - 20 obts 1 C2101 OBT21 20 -1.168783 16.000000 - 21 at 1 C2101 AT1 21 1.575000 26.980000 - 22 st 1 C2101 ST4 22 2.100000 28.090000 - 23 st 1 C2101 ST7 23 2.100000 28.090000 - 24 st 1 C2101 ST8 24 2.100000 28.090000 - 25 st 1 C2101 ST5 25 2.100000 28.090000 - 26 st 1 C2101 ST6 26 2.100000 28.090000 - 27 at 1 C2101 AT3 27 1.575000 26.980000 - 28 st 1 C2101 ST2 28 2.100000 28.090000 - 29 ho 1 C2101 HO3 29 0.425000 1.008000 - 30 ho 1 C2101 HO4 30 0.425000 1.008000 - 31 ho 1 C2101 HO2 31 0.425000 1.008000 - 32 ho 1 C2101 HO1 32 0.425000 1.008000 - 33 oh 1 C2101 OH3 33 -0.949985 16.000000 - 34 oh 1 C2101 OH4 34 -0.949985 16.000000 - 35 oh 1 C2101 OH2 35 -0.949985 16.000000 - 36 oh 1 C2101 OH1 36 -0.949985 16.000000 - 37 ao 1 C2101 AO4 37 1.575000 26.980000 - 38 ao 1 C2101 AO3 38 1.575000 26.980000 - 39 feo 1 C2101 FEO1 39 1.575000 55.850000 - 40 ao 1 C2101 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2102.gro b/package/ClayCode/data/data/UCS/CD21/C2102.gro deleted file mode 100644 index 1938e0fc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2102.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2102 - 40 - 1C2102OBT11 1 0.317 0.847 0.506 - 1C2102OBO44 2 -0.155 0.225 0.507 - 1C2102OBO77 3 -0.053 0.400 0.294 - 1C2102OBO88 4 -0.097 0.125 0.294 - 1C2102 OB55 5 0.202 0.848 0.294 - 1C2102 OB66 6 0.164 0.574 0.294 - 1C2102OBT33 7 0.062 0.399 0.506 - 1C2102 OB22 8 0.106 0.673 0.507 - 1C2102OBT34 9 -0.031 0.293 0.730 - 1C2102OBT14 10 0.316 0.988 0.729 - 1C2102OBT43 11 0.229 0.342 0.706 - 1C2102 OB85 12 -0.221 0.057 0.070 - 1C2102 OB78 13 -0.052 0.259 0.071 - 1C2102 OB58 14 0.035 0.008 0.095 - 1C2102 OB67 15 0.040 0.505 0.070 - 1C2102 OB56 16 0.209 0.707 0.071 - 1C2102 OB76 17 0.296 0.457 0.095 - 1C2102OBT12 18 0.229 0.742 0.730 - 1C2102OBT23 19 0.061 0.539 0.729 - 1C2102OBT21 20 0.490 0.790 0.706 - 1C2102 AT1 21 0.336 0.840 0.668 - 1C2102 ST4 22 -0.170 0.238 0.669 - 1C2102 ST7 23 -0.072 0.407 0.132 - 1C2102 ST8 24 -0.082 0.112 0.131 - 1C2102 ST5 25 0.183 0.856 0.132 - 1C2102 ST6 26 0.179 0.561 0.131 - 1C2102 AT3 27 0.081 0.391 0.668 - 1C2102 ST2 28 0.091 0.686 0.669 - 1C2102 HO3 29 0.084 0.120 0.595 - 1C2102 HO4 30 0.181 0.230 0.205 - 1C2102 HO2 31 0.441 0.679 0.205 - 1C2102 HO1 32 0.344 0.568 0.595 - 1C2102 OHS3 33 0.101 0.122 0.499 - 1C2102 OHS4 34 0.163 0.228 0.301 - 1C2102 OH2 35 0.424 0.677 0.301 - 1C2102 OH1 36 0.362 0.570 0.499 - 1C2102 AO4 37 0.260 0.101 0.400 - 1C2102 FE23 38 0.004 0.249 0.400 - 1C2102 AO1 39 0.265 0.698 0.400 - 1C2102 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2102.itp b/package/ClayCode/data/data/UCS/CD21/C2102.itp deleted file mode 100644 index 338e4eae..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2102.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2102 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2102 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2102 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2102 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2102 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2102 OB55 5 -1.055442 16.000000 - 6 ob 1 C2102 OB66 6 -1.055442 16.000000 - 7 obts 1 C2102 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2102 OB22 8 -1.055442 16.000000 - 9 obts 1 C2102 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2102 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2102 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2102 OB85 12 -1.055442 16.000000 - 13 ob 1 C2102 OB78 13 -1.055442 16.000000 - 14 ob 1 C2102 OB58 14 -1.055442 16.000000 - 15 ob 1 C2102 OB67 15 -1.055442 16.000000 - 16 ob 1 C2102 OB56 16 -1.055442 16.000000 - 17 ob 1 C2102 OB76 17 -1.055442 16.000000 - 18 obts 1 C2102 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2102 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2102 OBT21 20 -1.174242 16.000000 - 21 at 1 C2102 AT1 21 1.575000 26.980000 - 22 st 1 C2102 ST4 22 2.100000 28.090000 - 23 st 1 C2102 ST7 23 2.100000 28.090000 - 24 st 1 C2102 ST8 24 2.100000 28.090000 - 25 st 1 C2102 ST5 25 2.100000 28.090000 - 26 st 1 C2102 ST6 26 2.100000 28.090000 - 27 at 1 C2102 AT3 27 1.575000 26.980000 - 28 st 1 C2102 ST2 28 2.100000 28.090000 - 29 ho 1 C2102 HO3 29 0.425000 1.008000 - 30 ho 1 C2102 HO4 30 0.425000 1.008000 - 31 ho 1 C2102 HO2 31 0.425000 1.008000 - 32 ho 1 C2102 HO1 32 0.425000 1.008000 - 33 ohs 1 C2102 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2102 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2102 OH2 35 -0.955440 16.000000 - 36 oh 1 C2102 OH1 36 -0.955440 16.000000 - 37 ao 1 C2102 AO4 37 1.575000 26.980000 - 38 fe2 1 C2102 FE23 38 1.360000 55.850000 - 39 ao 1 C2102 AO1 39 1.575000 26.980000 - 40 ao 1 C2102 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2103.gro b/package/ClayCode/data/data/UCS/CD21/C2103.gro deleted file mode 100644 index cdbc43aa..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2103.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2103 - 40 - 1C2103OBT11 1 0.317 0.847 0.506 - 1C2103 OB44 2 -0.155 0.225 0.507 - 1C2103 OB77 3 -0.053 0.400 0.294 - 1C2103 OB88 4 -0.097 0.125 0.294 - 1C2103OBO55 5 0.202 0.848 0.294 - 1C2103OBO66 6 0.164 0.574 0.294 - 1C2103OBT33 7 0.062 0.399 0.506 - 1C2103OBO22 8 0.106 0.673 0.507 - 1C2103OBT34 9 -0.031 0.293 0.730 - 1C2103OBT14 10 0.316 0.988 0.729 - 1C2103OBT43 11 0.229 0.342 0.706 - 1C2103 OB85 12 -0.221 0.057 0.070 - 1C2103 OB78 13 -0.052 0.259 0.071 - 1C2103 OB58 14 0.035 0.008 0.095 - 1C2103 OB67 15 0.040 0.505 0.070 - 1C2103 OB56 16 0.209 0.707 0.071 - 1C2103 OB76 17 0.296 0.457 0.095 - 1C2103OBT12 18 0.229 0.742 0.730 - 1C2103OBT23 19 0.061 0.539 0.729 - 1C2103OBT21 20 0.490 0.790 0.706 - 1C2103 AT1 21 0.336 0.840 0.668 - 1C2103 ST4 22 -0.170 0.238 0.669 - 1C2103 ST7 23 -0.072 0.407 0.132 - 1C2103 ST8 24 -0.082 0.112 0.131 - 1C2103 ST5 25 0.183 0.856 0.132 - 1C2103 ST6 26 0.179 0.561 0.131 - 1C2103 AT3 27 0.081 0.391 0.668 - 1C2103 ST2 28 0.091 0.686 0.669 - 1C2103 HO3 29 0.084 0.120 0.595 - 1C2103 HO4 30 0.181 0.230 0.205 - 1C2103 HO2 31 0.441 0.679 0.205 - 1C2103 HO1 32 0.344 0.568 0.595 - 1C2103 OH3 33 0.101 0.122 0.499 - 1C2103 OH4 34 0.163 0.228 0.301 - 1C2103 OHS2 35 0.424 0.677 0.301 - 1C2103 OHS1 36 0.362 0.570 0.499 - 1C2103 AO4 37 0.260 0.101 0.400 - 1C2103 AO3 38 0.004 0.249 0.400 - 1C2103 FE21 39 0.265 0.698 0.400 - 1C2103 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2103.itp b/package/ClayCode/data/data/UCS/CD21/C2103.itp deleted file mode 100644 index cea01ea5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2103.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2103 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2103 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2103 OB44 2 -1.055442 16.000000 - 3 ob 1 C2103 OB77 3 -1.055442 16.000000 - 4 ob 1 C2103 OB88 4 -1.055442 16.000000 - 5 obos 1 C2103 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2103 OBO66 6 -1.186242 16.000000 - 7 obts 1 C2103 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2103 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2103 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2103 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2103 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2103 OB85 12 -1.055442 16.000000 - 13 ob 1 C2103 OB78 13 -1.055442 16.000000 - 14 ob 1 C2103 OB58 14 -1.055442 16.000000 - 15 ob 1 C2103 OB67 15 -1.055442 16.000000 - 16 ob 1 C2103 OB56 16 -1.055442 16.000000 - 17 ob 1 C2103 OB76 17 -1.055442 16.000000 - 18 obts 1 C2103 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2103 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2103 OBT21 20 -1.174242 16.000000 - 21 at 1 C2103 AT1 21 1.575000 26.980000 - 22 st 1 C2103 ST4 22 2.100000 28.090000 - 23 st 1 C2103 ST7 23 2.100000 28.090000 - 24 st 1 C2103 ST8 24 2.100000 28.090000 - 25 st 1 C2103 ST5 25 2.100000 28.090000 - 26 st 1 C2103 ST6 26 2.100000 28.090000 - 27 at 1 C2103 AT3 27 1.575000 26.980000 - 28 st 1 C2103 ST2 28 2.100000 28.090000 - 29 ho 1 C2103 HO3 29 0.425000 1.008000 - 30 ho 1 C2103 HO4 30 0.425000 1.008000 - 31 ho 1 C2103 HO2 31 0.425000 1.008000 - 32 ho 1 C2103 HO1 32 0.425000 1.008000 - 33 oh 1 C2103 OH3 33 -0.955440 16.000000 - 34 oh 1 C2103 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2103 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2103 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2103 AO4 37 1.575000 26.980000 - 38 ao 1 C2103 AO3 38 1.575000 26.980000 - 39 fe2 1 C2103 FE21 39 1.360000 55.850000 - 40 ao 1 C2103 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2104.gro b/package/ClayCode/data/data/UCS/CD21/C2104.gro deleted file mode 100644 index bb11c2c3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2104.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2104 - 40 - 1C2104OBT11 1 0.317 0.847 0.506 - 1C2104OBO44 2 -0.155 0.225 0.507 - 1C2104OBO77 3 -0.053 0.400 0.294 - 1C2104OBO88 4 -0.097 0.125 0.294 - 1C2104 OB55 5 0.202 0.848 0.294 - 1C2104 OB66 6 0.164 0.574 0.294 - 1C2104OBT33 7 0.062 0.399 0.506 - 1C2104 OB22 8 0.106 0.673 0.507 - 1C2104OBT34 9 -0.031 0.293 0.730 - 1C2104OBT14 10 0.316 0.988 0.729 - 1C2104OBT43 11 0.229 0.342 0.706 - 1C2104 OB85 12 -0.221 0.057 0.070 - 1C2104 OB78 13 -0.052 0.259 0.071 - 1C2104 OB58 14 0.035 0.008 0.095 - 1C2104 OB67 15 0.040 0.505 0.070 - 1C2104 OB56 16 0.209 0.707 0.071 - 1C2104 OB76 17 0.296 0.457 0.095 - 1C2104OBT12 18 0.229 0.742 0.730 - 1C2104OBT23 19 0.061 0.539 0.729 - 1C2104OBT21 20 0.490 0.790 0.706 - 1C2104 AT1 21 0.336 0.840 0.668 - 1C2104 ST4 22 -0.170 0.238 0.669 - 1C2104 ST7 23 -0.072 0.407 0.132 - 1C2104 ST8 24 -0.082 0.112 0.131 - 1C2104 ST5 25 0.183 0.856 0.132 - 1C2104 ST6 26 0.179 0.561 0.131 - 1C2104 AT3 27 0.081 0.391 0.668 - 1C2104 ST2 28 0.091 0.686 0.669 - 1C2104 HO3 29 0.084 0.120 0.595 - 1C2104 HO4 30 0.181 0.230 0.205 - 1C2104 HO2 31 0.441 0.679 0.205 - 1C2104 HO1 32 0.344 0.568 0.595 - 1C2104 OHS3 33 0.101 0.122 0.499 - 1C2104 OHS4 34 0.163 0.228 0.301 - 1C2104 OH2 35 0.424 0.677 0.301 - 1C2104 OH1 36 0.362 0.570 0.499 - 1C2104 AO4 37 0.260 0.101 0.400 - 1C2104 MGO3 38 0.004 0.249 0.400 - 1C2104 AO1 39 0.265 0.698 0.400 - 1C2104 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2104.itp b/package/ClayCode/data/data/UCS/CD21/C2104.itp deleted file mode 100644 index 404a5f1b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2104.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2104 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2104 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2104 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2104 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2104 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2104 OB55 5 -1.055442 16.000000 - 6 ob 1 C2104 OB66 6 -1.055442 16.000000 - 7 obts 1 C2104 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2104 OB22 8 -1.055442 16.000000 - 9 obts 1 C2104 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2104 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2104 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2104 OB85 12 -1.055442 16.000000 - 13 ob 1 C2104 OB78 13 -1.055442 16.000000 - 14 ob 1 C2104 OB58 14 -1.055442 16.000000 - 15 ob 1 C2104 OB67 15 -1.055442 16.000000 - 16 ob 1 C2104 OB56 16 -1.055442 16.000000 - 17 ob 1 C2104 OB76 17 -1.055442 16.000000 - 18 obts 1 C2104 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2104 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2104 OBT21 20 -1.174242 16.000000 - 21 at 1 C2104 AT1 21 1.575000 26.980000 - 22 st 1 C2104 ST4 22 2.100000 28.090000 - 23 st 1 C2104 ST7 23 2.100000 28.090000 - 24 st 1 C2104 ST8 24 2.100000 28.090000 - 25 st 1 C2104 ST5 25 2.100000 28.090000 - 26 st 1 C2104 ST6 26 2.100000 28.090000 - 27 at 1 C2104 AT3 27 1.575000 26.980000 - 28 st 1 C2104 ST2 28 2.100000 28.090000 - 29 ho 1 C2104 HO3 29 0.425000 1.008000 - 30 ho 1 C2104 HO4 30 0.425000 1.008000 - 31 ho 1 C2104 HO2 31 0.425000 1.008000 - 32 ho 1 C2104 HO1 32 0.425000 1.008000 - 33 ohs 1 C2104 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2104 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2104 OH2 35 -0.955440 16.000000 - 36 oh 1 C2104 OH1 36 -0.955440 16.000000 - 37 ao 1 C2104 AO4 37 1.575000 26.980000 - 38 mgo 1 C2104 MGO3 38 1.360000 24.310000 - 39 ao 1 C2104 AO1 39 1.575000 26.980000 - 40 ao 1 C2104 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2105.gro b/package/ClayCode/data/data/UCS/CD21/C2105.gro deleted file mode 100644 index 46ca73e7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2105.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2105 - 40 - 1C2105OBT11 1 0.317 0.847 0.506 - 1C2105 OB44 2 -0.155 0.225 0.507 - 1C2105 OB77 3 -0.053 0.400 0.294 - 1C2105 OB88 4 -0.097 0.125 0.294 - 1C2105OBO55 5 0.202 0.848 0.294 - 1C2105OBO66 6 0.164 0.574 0.294 - 1C2105OBT33 7 0.062 0.399 0.506 - 1C2105OBO22 8 0.106 0.673 0.507 - 1C2105OBT34 9 -0.031 0.293 0.730 - 1C2105OBT14 10 0.316 0.988 0.729 - 1C2105OBT43 11 0.229 0.342 0.706 - 1C2105 OB85 12 -0.221 0.057 0.070 - 1C2105 OB78 13 -0.052 0.259 0.071 - 1C2105 OB58 14 0.035 0.008 0.095 - 1C2105 OB67 15 0.040 0.505 0.070 - 1C2105 OB56 16 0.209 0.707 0.071 - 1C2105 OB76 17 0.296 0.457 0.095 - 1C2105OBT12 18 0.229 0.742 0.730 - 1C2105OBT23 19 0.061 0.539 0.729 - 1C2105OBT21 20 0.490 0.790 0.706 - 1C2105 AT1 21 0.336 0.840 0.668 - 1C2105 ST4 22 -0.170 0.238 0.669 - 1C2105 ST7 23 -0.072 0.407 0.132 - 1C2105 ST8 24 -0.082 0.112 0.131 - 1C2105 ST5 25 0.183 0.856 0.132 - 1C2105 ST6 26 0.179 0.561 0.131 - 1C2105 AT3 27 0.081 0.391 0.668 - 1C2105 ST2 28 0.091 0.686 0.669 - 1C2105 HO3 29 0.084 0.120 0.595 - 1C2105 HO4 30 0.181 0.230 0.205 - 1C2105 HO2 31 0.441 0.679 0.205 - 1C2105 HO1 32 0.344 0.568 0.595 - 1C2105 OH3 33 0.101 0.122 0.499 - 1C2105 OH4 34 0.163 0.228 0.301 - 1C2105 OHS2 35 0.424 0.677 0.301 - 1C2105 OHS1 36 0.362 0.570 0.499 - 1C2105 AO4 37 0.260 0.101 0.400 - 1C2105 AO3 38 0.004 0.249 0.400 - 1C2105 MGO1 39 0.265 0.698 0.400 - 1C2105 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2105.itp b/package/ClayCode/data/data/UCS/CD21/C2105.itp deleted file mode 100644 index e5a191be..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2105.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2105 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2105 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2105 OB44 2 -1.055442 16.000000 - 3 ob 1 C2105 OB77 3 -1.055442 16.000000 - 4 ob 1 C2105 OB88 4 -1.055442 16.000000 - 5 obos 1 C2105 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2105 OBO66 6 -1.186242 16.000000 - 7 obts 1 C2105 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2105 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2105 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2105 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2105 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2105 OB85 12 -1.055442 16.000000 - 13 ob 1 C2105 OB78 13 -1.055442 16.000000 - 14 ob 1 C2105 OB58 14 -1.055442 16.000000 - 15 ob 1 C2105 OB67 15 -1.055442 16.000000 - 16 ob 1 C2105 OB56 16 -1.055442 16.000000 - 17 ob 1 C2105 OB76 17 -1.055442 16.000000 - 18 obts 1 C2105 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2105 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2105 OBT21 20 -1.174242 16.000000 - 21 at 1 C2105 AT1 21 1.575000 26.980000 - 22 st 1 C2105 ST4 22 2.100000 28.090000 - 23 st 1 C2105 ST7 23 2.100000 28.090000 - 24 st 1 C2105 ST8 24 2.100000 28.090000 - 25 st 1 C2105 ST5 25 2.100000 28.090000 - 26 st 1 C2105 ST6 26 2.100000 28.090000 - 27 at 1 C2105 AT3 27 1.575000 26.980000 - 28 st 1 C2105 ST2 28 2.100000 28.090000 - 29 ho 1 C2105 HO3 29 0.425000 1.008000 - 30 ho 1 C2105 HO4 30 0.425000 1.008000 - 31 ho 1 C2105 HO2 31 0.425000 1.008000 - 32 ho 1 C2105 HO1 32 0.425000 1.008000 - 33 oh 1 C2105 OH3 33 -0.955440 16.000000 - 34 oh 1 C2105 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2105 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2105 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2105 AO4 37 1.575000 26.980000 - 38 ao 1 C2105 AO3 38 1.575000 26.980000 - 39 mgo 1 C2105 MGO1 39 1.360000 24.310000 - 40 ao 1 C2105 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2106.gro b/package/ClayCode/data/data/UCS/CD21/C2106.gro deleted file mode 100644 index 9f88c421..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2106.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2106 - 40 - 1C2106OBT11 1 0.317 0.847 0.506 - 1C2106 OB44 2 -0.155 0.225 0.507 - 1C2106 OB77 3 -0.053 0.400 0.294 - 1C2106OBT88 4 -0.097 0.125 0.294 - 1C2106 OB55 5 0.202 0.848 0.294 - 1C2106OBT66 6 0.164 0.574 0.294 - 1C2106 OB33 7 0.062 0.399 0.506 - 1C2106 OB22 8 0.106 0.673 0.507 - 1C2106 OB34 9 -0.031 0.293 0.730 - 1C2106OBT14 10 0.316 0.988 0.729 - 1C2106 OB43 11 0.229 0.342 0.706 - 1C2106OBT85 12 -0.221 0.057 0.070 - 1C2106OBT78 13 -0.052 0.259 0.071 - 1C2106OBT58 14 0.035 0.008 0.095 - 1C2106OBT67 15 0.040 0.505 0.070 - 1C2106OBT56 16 0.209 0.707 0.071 - 1C2106OBT76 17 0.296 0.457 0.095 - 1C2106OBT12 18 0.229 0.742 0.730 - 1C2106 OB23 19 0.061 0.539 0.729 - 1C2106OBT21 20 0.490 0.790 0.706 - 1C2106 AT1 21 0.336 0.840 0.668 - 1C2106 ST4 22 -0.170 0.238 0.669 - 1C2106 ST7 23 -0.072 0.407 0.132 - 1C2106 AT8 24 -0.082 0.112 0.131 - 1C2106 ST5 25 0.183 0.856 0.132 - 1C2106 AT6 26 0.179 0.561 0.131 - 1C2106 ST3 27 0.081 0.391 0.668 - 1C2106 ST2 28 0.091 0.686 0.669 - 1C2106 HO3 29 0.084 0.120 0.595 - 1C2106 HO4 30 0.181 0.230 0.205 - 1C2106 HO2 31 0.441 0.679 0.205 - 1C2106 HO1 32 0.344 0.568 0.595 - 1C2106 OH3 33 0.101 0.122 0.499 - 1C2106 OH4 34 0.163 0.228 0.301 - 1C2106 OH2 35 0.424 0.677 0.301 - 1C2106 OH1 36 0.362 0.570 0.499 - 1C2106 AO4 37 0.260 0.101 0.400 - 1C2106 AO3 38 0.004 0.249 0.400 - 1C2106 AO1 39 0.265 0.698 0.400 - 1C2106 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2106.itp b/package/ClayCode/data/data/UCS/CD21/C2106.itp deleted file mode 100644 index 6581c5be..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2106.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2106 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2106 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2106 OB44 2 -1.049975 16.000000 - 3 ob 1 C2106 OB77 3 -1.049975 16.000000 - 4 obts 1 C2106 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2106 OB55 5 -1.049975 16.000000 - 6 obts 1 C2106 OBT66 6 -1.168775 16.000000 - 7 ob 1 C2106 OB33 7 -1.049975 16.000000 - 8 ob 1 C2106 OB22 8 -1.049975 16.000000 - 9 ob 1 C2106 OB34 9 -1.049975 16.000000 - 10 obts 1 C2106 OBT14 10 -1.168775 16.000000 - 11 ob 1 C2106 OB43 11 -1.049975 16.000000 - 12 obts 1 C2106 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2106 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2106 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2106 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2106 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2106 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2106 OBT12 18 -1.168775 16.000000 - 19 ob 1 C2106 OB23 19 -1.049975 16.000000 - 20 obts 1 C2106 OBT21 20 -1.168775 16.000000 - 21 at 1 C2106 AT1 21 1.575000 26.980000 - 22 st 1 C2106 ST4 22 2.100000 28.090000 - 23 st 1 C2106 ST7 23 2.100000 28.090000 - 24 at 1 C2106 AT8 24 1.575000 26.980000 - 25 st 1 C2106 ST5 25 2.100000 28.090000 - 26 at 1 C2106 AT6 26 1.575000 26.980000 - 27 st 1 C2106 ST3 27 2.100000 28.090000 - 28 st 1 C2106 ST2 28 2.100000 28.090000 - 29 ho 1 C2106 HO3 29 0.425000 1.008000 - 30 ho 1 C2106 HO4 30 0.425000 1.008000 - 31 ho 1 C2106 HO2 31 0.425000 1.008000 - 32 ho 1 C2106 HO1 32 0.425000 1.008000 - 33 oh 1 C2106 OH3 33 -0.949975 16.000000 - 34 oh 1 C2106 OH4 34 -0.949975 16.000000 - 35 oh 1 C2106 OH2 35 -0.949975 16.000000 - 36 oh 1 C2106 OH1 36 -0.949975 16.000000 - 37 ao 1 C2106 AO4 37 1.575000 26.980000 - 38 ao 1 C2106 AO3 38 1.575000 26.980000 - 39 ao 1 C2106 AO1 39 1.575000 26.980000 - 40 ao 1 C2106 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2107.gro b/package/ClayCode/data/data/UCS/CD21/C2107.gro deleted file mode 100644 index c56f7936..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2107.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2107 - 40 - 1C2107OBT11 1 0.317 0.847 0.506 - 1C2107 OB44 2 -0.155 0.225 0.507 - 1C2107 OB77 3 -0.053 0.400 0.294 - 1C2107OBT88 4 -0.097 0.125 0.294 - 1C2107 OB55 5 0.202 0.848 0.294 - 1C2107 OB66 6 0.164 0.574 0.294 - 1C2107OBT33 7 0.062 0.399 0.506 - 1C2107 OB22 8 0.106 0.673 0.507 - 1C2107OBT34 9 -0.031 0.293 0.730 - 1C2107OBT14 10 0.316 0.988 0.729 - 1C2107OBT43 11 0.229 0.342 0.706 - 1C2107OBT85 12 -0.221 0.057 0.070 - 1C2107OBT78 13 -0.052 0.259 0.071 - 1C2107OBT58 14 0.035 0.008 0.095 - 1C2107 OB67 15 0.040 0.505 0.070 - 1C2107 OB56 16 0.209 0.707 0.071 - 1C2107 OB76 17 0.296 0.457 0.095 - 1C2107OBT12 18 0.229 0.742 0.730 - 1C2107OBT23 19 0.061 0.539 0.729 - 1C2107OBT21 20 0.490 0.790 0.706 - 1C2107 AT1 21 0.336 0.840 0.668 - 1C2107 ST4 22 -0.170 0.238 0.669 - 1C2107 ST7 23 -0.072 0.407 0.132 - 1C2107 AT8 24 -0.082 0.112 0.131 - 1C2107 ST5 25 0.183 0.856 0.132 - 1C2107 ST6 26 0.179 0.561 0.131 - 1C2107 FET3 27 0.081 0.391 0.668 - 1C2107 ST2 28 0.091 0.686 0.669 - 1C2107 HO3 29 0.084 0.120 0.595 - 1C2107 HO4 30 0.181 0.230 0.205 - 1C2107 HO2 31 0.441 0.679 0.205 - 1C2107 HO1 32 0.344 0.568 0.595 - 1C2107 OH3 33 0.101 0.122 0.499 - 1C2107 OH4 34 0.163 0.228 0.301 - 1C2107 OH2 35 0.424 0.677 0.301 - 1C2107 OH1 36 0.362 0.570 0.499 - 1C2107 AO4 37 0.260 0.101 0.400 - 1C2107 AO3 38 0.004 0.249 0.400 - 1C2107 AO1 39 0.265 0.698 0.400 - 1C2107 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2107.itp b/package/ClayCode/data/data/UCS/CD21/C2107.itp deleted file mode 100644 index 439f90ad..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2107.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2107 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2107 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2107 OB44 2 -1.049975 16.000000 - 3 ob 1 C2107 OB77 3 -1.049975 16.000000 - 4 obts 1 C2107 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2107 OB55 5 -1.049975 16.000000 - 6 ob 1 C2107 OB66 6 -1.049975 16.000000 - 7 obts 1 C2107 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2107 OB22 8 -1.049975 16.000000 - 9 obts 1 C2107 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2107 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2107 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2107 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2107 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2107 OBT58 14 -1.168775 16.000000 - 15 ob 1 C2107 OB67 15 -1.049975 16.000000 - 16 ob 1 C2107 OB56 16 -1.049975 16.000000 - 17 ob 1 C2107 OB76 17 -1.049975 16.000000 - 18 obts 1 C2107 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2107 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2107 OBT21 20 -1.168775 16.000000 - 21 at 1 C2107 AT1 21 1.575000 26.980000 - 22 st 1 C2107 ST4 22 2.100000 28.090000 - 23 st 1 C2107 ST7 23 2.100000 28.090000 - 24 at 1 C2107 AT8 24 1.575000 26.980000 - 25 st 1 C2107 ST5 25 2.100000 28.090000 - 26 st 1 C2107 ST6 26 2.100000 28.090000 - 27 fet 1 C2107 FET3 27 1.575000 55.850000 - 28 st 1 C2107 ST2 28 2.100000 28.090000 - 29 ho 1 C2107 HO3 29 0.425000 1.008000 - 30 ho 1 C2107 HO4 30 0.425000 1.008000 - 31 ho 1 C2107 HO2 31 0.425000 1.008000 - 32 ho 1 C2107 HO1 32 0.425000 1.008000 - 33 oh 1 C2107 OH3 33 -0.949975 16.000000 - 34 oh 1 C2107 OH4 34 -0.949975 16.000000 - 35 oh 1 C2107 OH2 35 -0.949975 16.000000 - 36 oh 1 C2107 OH1 36 -0.949975 16.000000 - 37 ao 1 C2107 AO4 37 1.575000 26.980000 - 38 ao 1 C2107 AO3 38 1.575000 26.980000 - 39 ao 1 C2107 AO1 39 1.575000 26.980000 - 40 ao 1 C2107 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2108.gro b/package/ClayCode/data/data/UCS/CD21/C2108.gro deleted file mode 100644 index a7cd243f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2108.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2108 - 40 - 1C2108OBT11 1 0.317 0.847 0.506 - 1C2108 OB44 2 -0.155 0.225 0.507 - 1C2108 OB77 3 -0.053 0.400 0.294 - 1C2108OBT88 4 -0.097 0.125 0.294 - 1C2108 OB55 5 0.202 0.848 0.294 - 1C2108OBT66 6 0.164 0.574 0.294 - 1C2108 OB33 7 0.062 0.399 0.506 - 1C2108 OB22 8 0.106 0.673 0.507 - 1C2108 OB34 9 -0.031 0.293 0.730 - 1C2108OBT14 10 0.316 0.988 0.729 - 1C2108 OB43 11 0.229 0.342 0.706 - 1C2108OBT85 12 -0.221 0.057 0.070 - 1C2108OBT78 13 -0.052 0.259 0.071 - 1C2108OBT58 14 0.035 0.008 0.095 - 1C2108OBT67 15 0.040 0.505 0.070 - 1C2108OBT56 16 0.209 0.707 0.071 - 1C2108OBT76 17 0.296 0.457 0.095 - 1C2108OBT12 18 0.229 0.742 0.730 - 1C2108 OB23 19 0.061 0.539 0.729 - 1C2108OBT21 20 0.490 0.790 0.706 - 1C2108 AT1 21 0.336 0.840 0.668 - 1C2108 ST4 22 -0.170 0.238 0.669 - 1C2108 ST7 23 -0.072 0.407 0.132 - 1C2108 AT8 24 -0.082 0.112 0.131 - 1C2108 ST5 25 0.183 0.856 0.132 - 1C2108 FET6 26 0.179 0.561 0.131 - 1C2108 ST3 27 0.081 0.391 0.668 - 1C2108 ST2 28 0.091 0.686 0.669 - 1C2108 HO3 29 0.084 0.120 0.595 - 1C2108 HO4 30 0.181 0.230 0.205 - 1C2108 HO2 31 0.441 0.679 0.205 - 1C2108 HO1 32 0.344 0.568 0.595 - 1C2108 OH3 33 0.101 0.122 0.499 - 1C2108 OH4 34 0.163 0.228 0.301 - 1C2108 OH2 35 0.424 0.677 0.301 - 1C2108 OH1 36 0.362 0.570 0.499 - 1C2108 AO4 37 0.260 0.101 0.400 - 1C2108 AO3 38 0.004 0.249 0.400 - 1C2108 AO1 39 0.265 0.698 0.400 - 1C2108 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2108.itp b/package/ClayCode/data/data/UCS/CD21/C2108.itp deleted file mode 100644 index 1d3d40ac..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2108.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2108 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2108 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2108 OB44 2 -1.049975 16.000000 - 3 ob 1 C2108 OB77 3 -1.049975 16.000000 - 4 obts 1 C2108 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2108 OB55 5 -1.049975 16.000000 - 6 obts 1 C2108 OBT66 6 -1.168775 16.000000 - 7 ob 1 C2108 OB33 7 -1.049975 16.000000 - 8 ob 1 C2108 OB22 8 -1.049975 16.000000 - 9 ob 1 C2108 OB34 9 -1.049975 16.000000 - 10 obts 1 C2108 OBT14 10 -1.168775 16.000000 - 11 ob 1 C2108 OB43 11 -1.049975 16.000000 - 12 obts 1 C2108 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2108 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2108 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2108 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2108 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2108 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2108 OBT12 18 -1.168775 16.000000 - 19 ob 1 C2108 OB23 19 -1.049975 16.000000 - 20 obts 1 C2108 OBT21 20 -1.168775 16.000000 - 21 at 1 C2108 AT1 21 1.575000 26.980000 - 22 st 1 C2108 ST4 22 2.100000 28.090000 - 23 st 1 C2108 ST7 23 2.100000 28.090000 - 24 at 1 C2108 AT8 24 1.575000 26.980000 - 25 st 1 C2108 ST5 25 2.100000 28.090000 - 26 fet 1 C2108 FET6 26 1.575000 55.850000 - 27 st 1 C2108 ST3 27 2.100000 28.090000 - 28 st 1 C2108 ST2 28 2.100000 28.090000 - 29 ho 1 C2108 HO3 29 0.425000 1.008000 - 30 ho 1 C2108 HO4 30 0.425000 1.008000 - 31 ho 1 C2108 HO2 31 0.425000 1.008000 - 32 ho 1 C2108 HO1 32 0.425000 1.008000 - 33 oh 1 C2108 OH3 33 -0.949975 16.000000 - 34 oh 1 C2108 OH4 34 -0.949975 16.000000 - 35 oh 1 C2108 OH2 35 -0.949975 16.000000 - 36 oh 1 C2108 OH1 36 -0.949975 16.000000 - 37 ao 1 C2108 AO4 37 1.575000 26.980000 - 38 ao 1 C2108 AO3 38 1.575000 26.980000 - 39 ao 1 C2108 AO1 39 1.575000 26.980000 - 40 ao 1 C2108 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2109.gro b/package/ClayCode/data/data/UCS/CD21/C2109.gro deleted file mode 100644 index d4844c49..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2109.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2109 - 40 - 1C2109OBT11 1 0.317 0.847 0.506 - 1C2109 OB44 2 -0.155 0.225 0.507 - 1C2109 OB77 3 -0.053 0.400 0.294 - 1C2109OBT88 4 -0.097 0.125 0.294 - 1C2109 OB55 5 0.202 0.848 0.294 - 1C2109 OB66 6 0.164 0.574 0.294 - 1C2109 OB33 7 0.062 0.399 0.506 - 1C2109 OB22 8 0.106 0.673 0.507 - 1C2109 OB34 9 -0.031 0.293 0.730 - 1C2109OBT14 10 0.316 0.988 0.729 - 1C2109 OB43 11 0.229 0.342 0.706 - 1C2109OBT85 12 -0.221 0.057 0.070 - 1C2109OBT78 13 -0.052 0.259 0.071 - 1C2109OBT58 14 0.035 0.008 0.095 - 1C2109 OB67 15 0.040 0.505 0.070 - 1C2109 OB56 16 0.209 0.707 0.071 - 1C2109 OB76 17 0.296 0.457 0.095 - 1C2109OBT12 18 0.229 0.742 0.730 - 1C2109 OB23 19 0.061 0.539 0.729 - 1C2109OBT21 20 0.490 0.790 0.706 - 1C2109 AT1 21 0.336 0.840 0.668 - 1C2109 ST4 22 -0.170 0.238 0.669 - 1C2109 ST7 23 -0.072 0.407 0.132 - 1C2109 AT8 24 -0.082 0.112 0.131 - 1C2109 ST5 25 0.183 0.856 0.132 - 1C2109 ST6 26 0.179 0.561 0.131 - 1C2109 ST3 27 0.081 0.391 0.668 - 1C2109 ST2 28 0.091 0.686 0.669 - 1C2109 HO3 29 0.084 0.120 0.595 - 1C2109 HO4 30 0.181 0.230 0.205 - 1C2109 HO2 31 0.441 0.679 0.205 - 1C2109 HO1 32 0.344 0.568 0.595 - 1C2109 OH3 33 0.101 0.122 0.499 - 1C2109 OH4 34 0.163 0.228 0.301 - 1C2109 OH2 35 0.424 0.677 0.301 - 1C2109 OH1 36 0.362 0.570 0.499 - 1C2109 AO4 37 0.260 0.101 0.400 - 1C2109 FEO3 38 0.004 0.249 0.400 - 1C2109 AO1 39 0.265 0.698 0.400 - 1C2109 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2109.itp b/package/ClayCode/data/data/UCS/CD21/C2109.itp deleted file mode 100644 index f53788e6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2109.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2109 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2109 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2109 OB44 2 -1.049983 16.000000 - 3 ob 1 C2109 OB77 3 -1.049983 16.000000 - 4 obts 1 C2109 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2109 OB55 5 -1.049983 16.000000 - 6 ob 1 C2109 OB66 6 -1.049983 16.000000 - 7 ob 1 C2109 OB33 7 -1.049983 16.000000 - 8 ob 1 C2109 OB22 8 -1.049983 16.000000 - 9 ob 1 C2109 OB34 9 -1.049983 16.000000 - 10 obts 1 C2109 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2109 OB43 11 -1.049983 16.000000 - 12 obts 1 C2109 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2109 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2109 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2109 OB67 15 -1.049983 16.000000 - 16 ob 1 C2109 OB56 16 -1.049983 16.000000 - 17 ob 1 C2109 OB76 17 -1.049983 16.000000 - 18 obts 1 C2109 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2109 OB23 19 -1.049983 16.000000 - 20 obts 1 C2109 OBT21 20 -1.168783 16.000000 - 21 at 1 C2109 AT1 21 1.575000 26.980000 - 22 st 1 C2109 ST4 22 2.100000 28.090000 - 23 st 1 C2109 ST7 23 2.100000 28.090000 - 24 at 1 C2109 AT8 24 1.575000 26.980000 - 25 st 1 C2109 ST5 25 2.100000 28.090000 - 26 st 1 C2109 ST6 26 2.100000 28.090000 - 27 st 1 C2109 ST3 27 2.100000 28.090000 - 28 st 1 C2109 ST2 28 2.100000 28.090000 - 29 ho 1 C2109 HO3 29 0.425000 1.008000 - 30 ho 1 C2109 HO4 30 0.425000 1.008000 - 31 ho 1 C2109 HO2 31 0.425000 1.008000 - 32 ho 1 C2109 HO1 32 0.425000 1.008000 - 33 oh 1 C2109 OH3 33 -0.949985 16.000000 - 34 oh 1 C2109 OH4 34 -0.949985 16.000000 - 35 oh 1 C2109 OH2 35 -0.949985 16.000000 - 36 oh 1 C2109 OH1 36 -0.949985 16.000000 - 37 ao 1 C2109 AO4 37 1.575000 26.980000 - 38 feo 1 C2109 FEO3 38 1.575000 55.850000 - 39 ao 1 C2109 AO1 39 1.575000 26.980000 - 40 ao 1 C2109 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2110.gro b/package/ClayCode/data/data/UCS/CD21/C2110.gro deleted file mode 100644 index 083357bf..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2110.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2110 - 40 - 1C2110OBT11 1 0.317 0.847 0.506 - 1C2110 OB44 2 -0.155 0.225 0.507 - 1C2110 OB77 3 -0.053 0.400 0.294 - 1C2110OBT88 4 -0.097 0.125 0.294 - 1C2110 OB55 5 0.202 0.848 0.294 - 1C2110 OB66 6 0.164 0.574 0.294 - 1C2110 OB33 7 0.062 0.399 0.506 - 1C2110 OB22 8 0.106 0.673 0.507 - 1C2110 OB34 9 -0.031 0.293 0.730 - 1C2110OBT14 10 0.316 0.988 0.729 - 1C2110 OB43 11 0.229 0.342 0.706 - 1C2110OBT85 12 -0.221 0.057 0.070 - 1C2110OBT78 13 -0.052 0.259 0.071 - 1C2110OBT58 14 0.035 0.008 0.095 - 1C2110 OB67 15 0.040 0.505 0.070 - 1C2110 OB56 16 0.209 0.707 0.071 - 1C2110 OB76 17 0.296 0.457 0.095 - 1C2110OBT12 18 0.229 0.742 0.730 - 1C2110 OB23 19 0.061 0.539 0.729 - 1C2110OBT21 20 0.490 0.790 0.706 - 1C2110 AT1 21 0.336 0.840 0.668 - 1C2110 ST4 22 -0.170 0.238 0.669 - 1C2110 ST7 23 -0.072 0.407 0.132 - 1C2110 AT8 24 -0.082 0.112 0.131 - 1C2110 ST5 25 0.183 0.856 0.132 - 1C2110 ST6 26 0.179 0.561 0.131 - 1C2110 ST3 27 0.081 0.391 0.668 - 1C2110 ST2 28 0.091 0.686 0.669 - 1C2110 HO3 29 0.084 0.120 0.595 - 1C2110 HO4 30 0.181 0.230 0.205 - 1C2110 HO2 31 0.441 0.679 0.205 - 1C2110 HO1 32 0.344 0.568 0.595 - 1C2110 OH3 33 0.101 0.122 0.499 - 1C2110 OH4 34 0.163 0.228 0.301 - 1C2110 OH2 35 0.424 0.677 0.301 - 1C2110 OH1 36 0.362 0.570 0.499 - 1C2110 AO4 37 0.260 0.101 0.400 - 1C2110 AO3 38 0.004 0.249 0.400 - 1C2110 FEO1 39 0.265 0.698 0.400 - 1C2110 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2110.itp b/package/ClayCode/data/data/UCS/CD21/C2110.itp deleted file mode 100644 index 336dcb10..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2110.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2110 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2110 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2110 OB44 2 -1.049983 16.000000 - 3 ob 1 C2110 OB77 3 -1.049983 16.000000 - 4 obts 1 C2110 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2110 OB55 5 -1.049983 16.000000 - 6 ob 1 C2110 OB66 6 -1.049983 16.000000 - 7 ob 1 C2110 OB33 7 -1.049983 16.000000 - 8 ob 1 C2110 OB22 8 -1.049983 16.000000 - 9 ob 1 C2110 OB34 9 -1.049983 16.000000 - 10 obts 1 C2110 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2110 OB43 11 -1.049983 16.000000 - 12 obts 1 C2110 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2110 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2110 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2110 OB67 15 -1.049983 16.000000 - 16 ob 1 C2110 OB56 16 -1.049983 16.000000 - 17 ob 1 C2110 OB76 17 -1.049983 16.000000 - 18 obts 1 C2110 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2110 OB23 19 -1.049983 16.000000 - 20 obts 1 C2110 OBT21 20 -1.168783 16.000000 - 21 at 1 C2110 AT1 21 1.575000 26.980000 - 22 st 1 C2110 ST4 22 2.100000 28.090000 - 23 st 1 C2110 ST7 23 2.100000 28.090000 - 24 at 1 C2110 AT8 24 1.575000 26.980000 - 25 st 1 C2110 ST5 25 2.100000 28.090000 - 26 st 1 C2110 ST6 26 2.100000 28.090000 - 27 st 1 C2110 ST3 27 2.100000 28.090000 - 28 st 1 C2110 ST2 28 2.100000 28.090000 - 29 ho 1 C2110 HO3 29 0.425000 1.008000 - 30 ho 1 C2110 HO4 30 0.425000 1.008000 - 31 ho 1 C2110 HO2 31 0.425000 1.008000 - 32 ho 1 C2110 HO1 32 0.425000 1.008000 - 33 oh 1 C2110 OH3 33 -0.949985 16.000000 - 34 oh 1 C2110 OH4 34 -0.949985 16.000000 - 35 oh 1 C2110 OH2 35 -0.949985 16.000000 - 36 oh 1 C2110 OH1 36 -0.949985 16.000000 - 37 ao 1 C2110 AO4 37 1.575000 26.980000 - 38 ao 1 C2110 AO3 38 1.575000 26.980000 - 39 feo 1 C2110 FEO1 39 1.575000 55.850000 - 40 ao 1 C2110 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2111.gro b/package/ClayCode/data/data/UCS/CD21/C2111.gro deleted file mode 100644 index 0689e511..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2111.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2111 - 40 - 1C2111OBT11 1 0.317 0.847 0.506 - 1C2111OBO44 2 -0.155 0.225 0.507 - 1C2111OBO77 3 -0.053 0.400 0.294 - 1C2111OBT88 4 -0.097 0.125 0.294 - 1C2111 OB55 5 0.202 0.848 0.294 - 1C2111 OB66 6 0.164 0.574 0.294 - 1C2111OBO33 7 0.062 0.399 0.506 - 1C2111 OB22 8 0.106 0.673 0.507 - 1C2111 OB34 9 -0.031 0.293 0.730 - 1C2111OBT14 10 0.316 0.988 0.729 - 1C2111 OB43 11 0.229 0.342 0.706 - 1C2111OBT85 12 -0.221 0.057 0.070 - 1C2111OBT78 13 -0.052 0.259 0.071 - 1C2111OBT58 14 0.035 0.008 0.095 - 1C2111 OB67 15 0.040 0.505 0.070 - 1C2111 OB56 16 0.209 0.707 0.071 - 1C2111 OB76 17 0.296 0.457 0.095 - 1C2111OBT12 18 0.229 0.742 0.730 - 1C2111 OB23 19 0.061 0.539 0.729 - 1C2111OBT21 20 0.490 0.790 0.706 - 1C2111 AT1 21 0.336 0.840 0.668 - 1C2111 ST4 22 -0.170 0.238 0.669 - 1C2111 ST7 23 -0.072 0.407 0.132 - 1C2111 AT8 24 -0.082 0.112 0.131 - 1C2111 ST5 25 0.183 0.856 0.132 - 1C2111 ST6 26 0.179 0.561 0.131 - 1C2111 ST3 27 0.081 0.391 0.668 - 1C2111 ST2 28 0.091 0.686 0.669 - 1C2111 HO3 29 0.084 0.120 0.595 - 1C2111 HO4 30 0.181 0.230 0.205 - 1C2111 HO2 31 0.441 0.679 0.205 - 1C2111 HO1 32 0.344 0.568 0.595 - 1C2111 OHS3 33 0.101 0.122 0.499 - 1C2111 OHS4 34 0.163 0.228 0.301 - 1C2111 OH2 35 0.424 0.677 0.301 - 1C2111 OH1 36 0.362 0.570 0.499 - 1C2111 AO4 37 0.260 0.101 0.400 - 1C2111 FE23 38 0.004 0.249 0.400 - 1C2111 AO1 39 0.265 0.698 0.400 - 1C2111 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2111.itp b/package/ClayCode/data/data/UCS/CD21/C2111.itp deleted file mode 100644 index 48a1666e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2111.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2111 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2111 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2111 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2111 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2111 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2111 OB55 5 -1.055442 16.000000 - 6 ob 1 C2111 OB66 6 -1.055442 16.000000 - 7 obos 1 C2111 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2111 OB22 8 -1.055442 16.000000 - 9 ob 1 C2111 OB34 9 -1.055442 16.000000 - 10 obts 1 C2111 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2111 OB43 11 -1.055442 16.000000 - 12 obts 1 C2111 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2111 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2111 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2111 OB67 15 -1.055442 16.000000 - 16 ob 1 C2111 OB56 16 -1.055442 16.000000 - 17 ob 1 C2111 OB76 17 -1.055442 16.000000 - 18 obts 1 C2111 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2111 OB23 19 -1.055442 16.000000 - 20 obts 1 C2111 OBT21 20 -1.174242 16.000000 - 21 at 1 C2111 AT1 21 1.575000 26.980000 - 22 st 1 C2111 ST4 22 2.100000 28.090000 - 23 st 1 C2111 ST7 23 2.100000 28.090000 - 24 at 1 C2111 AT8 24 1.575000 26.980000 - 25 st 1 C2111 ST5 25 2.100000 28.090000 - 26 st 1 C2111 ST6 26 2.100000 28.090000 - 27 st 1 C2111 ST3 27 2.100000 28.090000 - 28 st 1 C2111 ST2 28 2.100000 28.090000 - 29 ho 1 C2111 HO3 29 0.425000 1.008000 - 30 ho 1 C2111 HO4 30 0.425000 1.008000 - 31 ho 1 C2111 HO2 31 0.425000 1.008000 - 32 ho 1 C2111 HO1 32 0.425000 1.008000 - 33 ohs 1 C2111 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2111 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2111 OH2 35 -0.955440 16.000000 - 36 oh 1 C2111 OH1 36 -0.955440 16.000000 - 37 ao 1 C2111 AO4 37 1.575000 26.980000 - 38 fe2 1 C2111 FE23 38 1.360000 55.850000 - 39 ao 1 C2111 AO1 39 1.575000 26.980000 - 40 ao 1 C2111 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2112.gro b/package/ClayCode/data/data/UCS/CD21/C2112.gro deleted file mode 100644 index debff49f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2112.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2112 - 40 - 1C2112OBT11 1 0.317 0.847 0.506 - 1C2112 OB44 2 -0.155 0.225 0.507 - 1C2112 OB77 3 -0.053 0.400 0.294 - 1C2112OBT88 4 -0.097 0.125 0.294 - 1C2112OBO55 5 0.202 0.848 0.294 - 1C2112OBO66 6 0.164 0.574 0.294 - 1C2112 OB33 7 0.062 0.399 0.506 - 1C2112OBO22 8 0.106 0.673 0.507 - 1C2112 OB34 9 -0.031 0.293 0.730 - 1C2112OBT14 10 0.316 0.988 0.729 - 1C2112 OB43 11 0.229 0.342 0.706 - 1C2112OBT85 12 -0.221 0.057 0.070 - 1C2112OBT78 13 -0.052 0.259 0.071 - 1C2112OBT58 14 0.035 0.008 0.095 - 1C2112 OB67 15 0.040 0.505 0.070 - 1C2112 OB56 16 0.209 0.707 0.071 - 1C2112 OB76 17 0.296 0.457 0.095 - 1C2112OBT12 18 0.229 0.742 0.730 - 1C2112 OB23 19 0.061 0.539 0.729 - 1C2112OBT21 20 0.490 0.790 0.706 - 1C2112 AT1 21 0.336 0.840 0.668 - 1C2112 ST4 22 -0.170 0.238 0.669 - 1C2112 ST7 23 -0.072 0.407 0.132 - 1C2112 AT8 24 -0.082 0.112 0.131 - 1C2112 ST5 25 0.183 0.856 0.132 - 1C2112 ST6 26 0.179 0.561 0.131 - 1C2112 ST3 27 0.081 0.391 0.668 - 1C2112 ST2 28 0.091 0.686 0.669 - 1C2112 HO3 29 0.084 0.120 0.595 - 1C2112 HO4 30 0.181 0.230 0.205 - 1C2112 HO2 31 0.441 0.679 0.205 - 1C2112 HO1 32 0.344 0.568 0.595 - 1C2112 OH3 33 0.101 0.122 0.499 - 1C2112 OH4 34 0.163 0.228 0.301 - 1C2112 OHS2 35 0.424 0.677 0.301 - 1C2112 OHS1 36 0.362 0.570 0.499 - 1C2112 AO4 37 0.260 0.101 0.400 - 1C2112 AO3 38 0.004 0.249 0.400 - 1C2112 FE21 39 0.265 0.698 0.400 - 1C2112 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2112.itp b/package/ClayCode/data/data/UCS/CD21/C2112.itp deleted file mode 100644 index 122d60f1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2112.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2112 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2112 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2112 OB44 2 -1.055442 16.000000 - 3 ob 1 C2112 OB77 3 -1.055442 16.000000 - 4 obts 1 C2112 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2112 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2112 OBO66 6 -1.186242 16.000000 - 7 ob 1 C2112 OB33 7 -1.055442 16.000000 - 8 obos 1 C2112 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2112 OB34 9 -1.055442 16.000000 - 10 obts 1 C2112 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2112 OB43 11 -1.055442 16.000000 - 12 obts 1 C2112 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2112 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2112 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2112 OB67 15 -1.055442 16.000000 - 16 ob 1 C2112 OB56 16 -1.055442 16.000000 - 17 ob 1 C2112 OB76 17 -1.055442 16.000000 - 18 obts 1 C2112 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2112 OB23 19 -1.055442 16.000000 - 20 obts 1 C2112 OBT21 20 -1.174242 16.000000 - 21 at 1 C2112 AT1 21 1.575000 26.980000 - 22 st 1 C2112 ST4 22 2.100000 28.090000 - 23 st 1 C2112 ST7 23 2.100000 28.090000 - 24 at 1 C2112 AT8 24 1.575000 26.980000 - 25 st 1 C2112 ST5 25 2.100000 28.090000 - 26 st 1 C2112 ST6 26 2.100000 28.090000 - 27 st 1 C2112 ST3 27 2.100000 28.090000 - 28 st 1 C2112 ST2 28 2.100000 28.090000 - 29 ho 1 C2112 HO3 29 0.425000 1.008000 - 30 ho 1 C2112 HO4 30 0.425000 1.008000 - 31 ho 1 C2112 HO2 31 0.425000 1.008000 - 32 ho 1 C2112 HO1 32 0.425000 1.008000 - 33 oh 1 C2112 OH3 33 -0.955440 16.000000 - 34 oh 1 C2112 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2112 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2112 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2112 AO4 37 1.575000 26.980000 - 38 ao 1 C2112 AO3 38 1.575000 26.980000 - 39 fe2 1 C2112 FE21 39 1.360000 55.850000 - 40 ao 1 C2112 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2113.gro b/package/ClayCode/data/data/UCS/CD21/C2113.gro deleted file mode 100644 index add68774..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2113.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2113 - 40 - 1C2113OBT11 1 0.317 0.847 0.506 - 1C2113OBO44 2 -0.155 0.225 0.507 - 1C2113OBO77 3 -0.053 0.400 0.294 - 1C2113OBT88 4 -0.097 0.125 0.294 - 1C2113 OB55 5 0.202 0.848 0.294 - 1C2113 OB66 6 0.164 0.574 0.294 - 1C2113OBO33 7 0.062 0.399 0.506 - 1C2113 OB22 8 0.106 0.673 0.507 - 1C2113 OB34 9 -0.031 0.293 0.730 - 1C2113OBT14 10 0.316 0.988 0.729 - 1C2113 OB43 11 0.229 0.342 0.706 - 1C2113OBT85 12 -0.221 0.057 0.070 - 1C2113OBT78 13 -0.052 0.259 0.071 - 1C2113OBT58 14 0.035 0.008 0.095 - 1C2113 OB67 15 0.040 0.505 0.070 - 1C2113 OB56 16 0.209 0.707 0.071 - 1C2113 OB76 17 0.296 0.457 0.095 - 1C2113OBT12 18 0.229 0.742 0.730 - 1C2113 OB23 19 0.061 0.539 0.729 - 1C2113OBT21 20 0.490 0.790 0.706 - 1C2113 AT1 21 0.336 0.840 0.668 - 1C2113 ST4 22 -0.170 0.238 0.669 - 1C2113 ST7 23 -0.072 0.407 0.132 - 1C2113 AT8 24 -0.082 0.112 0.131 - 1C2113 ST5 25 0.183 0.856 0.132 - 1C2113 ST6 26 0.179 0.561 0.131 - 1C2113 ST3 27 0.081 0.391 0.668 - 1C2113 ST2 28 0.091 0.686 0.669 - 1C2113 HO3 29 0.084 0.120 0.595 - 1C2113 HO4 30 0.181 0.230 0.205 - 1C2113 HO2 31 0.441 0.679 0.205 - 1C2113 HO1 32 0.344 0.568 0.595 - 1C2113 OHS3 33 0.101 0.122 0.499 - 1C2113 OHS4 34 0.163 0.228 0.301 - 1C2113 OH2 35 0.424 0.677 0.301 - 1C2113 OH1 36 0.362 0.570 0.499 - 1C2113 AO4 37 0.260 0.101 0.400 - 1C2113 MGO3 38 0.004 0.249 0.400 - 1C2113 AO1 39 0.265 0.698 0.400 - 1C2113 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2113.itp b/package/ClayCode/data/data/UCS/CD21/C2113.itp deleted file mode 100644 index 210517a8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2113.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2113 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2113 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2113 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2113 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2113 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2113 OB55 5 -1.055442 16.000000 - 6 ob 1 C2113 OB66 6 -1.055442 16.000000 - 7 obos 1 C2113 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2113 OB22 8 -1.055442 16.000000 - 9 ob 1 C2113 OB34 9 -1.055442 16.000000 - 10 obts 1 C2113 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2113 OB43 11 -1.055442 16.000000 - 12 obts 1 C2113 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2113 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2113 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2113 OB67 15 -1.055442 16.000000 - 16 ob 1 C2113 OB56 16 -1.055442 16.000000 - 17 ob 1 C2113 OB76 17 -1.055442 16.000000 - 18 obts 1 C2113 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2113 OB23 19 -1.055442 16.000000 - 20 obts 1 C2113 OBT21 20 -1.174242 16.000000 - 21 at 1 C2113 AT1 21 1.575000 26.980000 - 22 st 1 C2113 ST4 22 2.100000 28.090000 - 23 st 1 C2113 ST7 23 2.100000 28.090000 - 24 at 1 C2113 AT8 24 1.575000 26.980000 - 25 st 1 C2113 ST5 25 2.100000 28.090000 - 26 st 1 C2113 ST6 26 2.100000 28.090000 - 27 st 1 C2113 ST3 27 2.100000 28.090000 - 28 st 1 C2113 ST2 28 2.100000 28.090000 - 29 ho 1 C2113 HO3 29 0.425000 1.008000 - 30 ho 1 C2113 HO4 30 0.425000 1.008000 - 31 ho 1 C2113 HO2 31 0.425000 1.008000 - 32 ho 1 C2113 HO1 32 0.425000 1.008000 - 33 ohs 1 C2113 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2113 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2113 OH2 35 -0.955440 16.000000 - 36 oh 1 C2113 OH1 36 -0.955440 16.000000 - 37 ao 1 C2113 AO4 37 1.575000 26.980000 - 38 mgo 1 C2113 MGO3 38 1.360000 24.310000 - 39 ao 1 C2113 AO1 39 1.575000 26.980000 - 40 ao 1 C2113 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2114.gro b/package/ClayCode/data/data/UCS/CD21/C2114.gro deleted file mode 100644 index 1723f616..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2114.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2114 - 40 - 1C2114OBT11 1 0.317 0.847 0.506 - 1C2114 OB44 2 -0.155 0.225 0.507 - 1C2114 OB77 3 -0.053 0.400 0.294 - 1C2114OBT88 4 -0.097 0.125 0.294 - 1C2114OBO55 5 0.202 0.848 0.294 - 1C2114OBO66 6 0.164 0.574 0.294 - 1C2114 OB33 7 0.062 0.399 0.506 - 1C2114OBO22 8 0.106 0.673 0.507 - 1C2114 OB34 9 -0.031 0.293 0.730 - 1C2114OBT14 10 0.316 0.988 0.729 - 1C2114 OB43 11 0.229 0.342 0.706 - 1C2114OBT85 12 -0.221 0.057 0.070 - 1C2114OBT78 13 -0.052 0.259 0.071 - 1C2114OBT58 14 0.035 0.008 0.095 - 1C2114 OB67 15 0.040 0.505 0.070 - 1C2114 OB56 16 0.209 0.707 0.071 - 1C2114 OB76 17 0.296 0.457 0.095 - 1C2114OBT12 18 0.229 0.742 0.730 - 1C2114 OB23 19 0.061 0.539 0.729 - 1C2114OBT21 20 0.490 0.790 0.706 - 1C2114 AT1 21 0.336 0.840 0.668 - 1C2114 ST4 22 -0.170 0.238 0.669 - 1C2114 ST7 23 -0.072 0.407 0.132 - 1C2114 AT8 24 -0.082 0.112 0.131 - 1C2114 ST5 25 0.183 0.856 0.132 - 1C2114 ST6 26 0.179 0.561 0.131 - 1C2114 ST3 27 0.081 0.391 0.668 - 1C2114 ST2 28 0.091 0.686 0.669 - 1C2114 HO3 29 0.084 0.120 0.595 - 1C2114 HO4 30 0.181 0.230 0.205 - 1C2114 HO2 31 0.441 0.679 0.205 - 1C2114 HO1 32 0.344 0.568 0.595 - 1C2114 OH3 33 0.101 0.122 0.499 - 1C2114 OH4 34 0.163 0.228 0.301 - 1C2114 OHS2 35 0.424 0.677 0.301 - 1C2114 OHS1 36 0.362 0.570 0.499 - 1C2114 AO4 37 0.260 0.101 0.400 - 1C2114 AO3 38 0.004 0.249 0.400 - 1C2114 MGO1 39 0.265 0.698 0.400 - 1C2114 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2114.itp b/package/ClayCode/data/data/UCS/CD21/C2114.itp deleted file mode 100644 index 64361456..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2114.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2114 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2114 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2114 OB44 2 -1.055442 16.000000 - 3 ob 1 C2114 OB77 3 -1.055442 16.000000 - 4 obts 1 C2114 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2114 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2114 OBO66 6 -1.186242 16.000000 - 7 ob 1 C2114 OB33 7 -1.055442 16.000000 - 8 obos 1 C2114 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2114 OB34 9 -1.055442 16.000000 - 10 obts 1 C2114 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2114 OB43 11 -1.055442 16.000000 - 12 obts 1 C2114 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2114 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2114 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2114 OB67 15 -1.055442 16.000000 - 16 ob 1 C2114 OB56 16 -1.055442 16.000000 - 17 ob 1 C2114 OB76 17 -1.055442 16.000000 - 18 obts 1 C2114 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2114 OB23 19 -1.055442 16.000000 - 20 obts 1 C2114 OBT21 20 -1.174242 16.000000 - 21 at 1 C2114 AT1 21 1.575000 26.980000 - 22 st 1 C2114 ST4 22 2.100000 28.090000 - 23 st 1 C2114 ST7 23 2.100000 28.090000 - 24 at 1 C2114 AT8 24 1.575000 26.980000 - 25 st 1 C2114 ST5 25 2.100000 28.090000 - 26 st 1 C2114 ST6 26 2.100000 28.090000 - 27 st 1 C2114 ST3 27 2.100000 28.090000 - 28 st 1 C2114 ST2 28 2.100000 28.090000 - 29 ho 1 C2114 HO3 29 0.425000 1.008000 - 30 ho 1 C2114 HO4 30 0.425000 1.008000 - 31 ho 1 C2114 HO2 31 0.425000 1.008000 - 32 ho 1 C2114 HO1 32 0.425000 1.008000 - 33 oh 1 C2114 OH3 33 -0.955440 16.000000 - 34 oh 1 C2114 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2114 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2114 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2114 AO4 37 1.575000 26.980000 - 38 ao 1 C2114 AO3 38 1.575000 26.980000 - 39 mgo 1 C2114 MGO1 39 1.360000 24.310000 - 40 ao 1 C2114 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2115.gro b/package/ClayCode/data/data/UCS/CD21/C2115.gro deleted file mode 100644 index aef94787..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2115.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2115 - 40 - 1C2115OBT11 1 0.317 0.847 0.506 - 1C2115 OB44 2 -0.155 0.225 0.507 - 1C2115 OB77 3 -0.053 0.400 0.294 - 1C2115 OB88 4 -0.097 0.125 0.294 - 1C2115 OB55 5 0.202 0.848 0.294 - 1C2115OBT66 6 0.164 0.574 0.294 - 1C2115OBT33 7 0.062 0.399 0.506 - 1C2115 OB22 8 0.106 0.673 0.507 - 1C2115OBT34 9 -0.031 0.293 0.730 - 1C2115OBT14 10 0.316 0.988 0.729 - 1C2115OBT43 11 0.229 0.342 0.706 - 1C2115 OB85 12 -0.221 0.057 0.070 - 1C2115 OB78 13 -0.052 0.259 0.071 - 1C2115 OB58 14 0.035 0.008 0.095 - 1C2115OBT67 15 0.040 0.505 0.070 - 1C2115OBT56 16 0.209 0.707 0.071 - 1C2115OBT76 17 0.296 0.457 0.095 - 1C2115OBT12 18 0.229 0.742 0.730 - 1C2115OBT23 19 0.061 0.539 0.729 - 1C2115OBT21 20 0.490 0.790 0.706 - 1C2115 AT1 21 0.336 0.840 0.668 - 1C2115 ST4 22 -0.170 0.238 0.669 - 1C2115 ST7 23 -0.072 0.407 0.132 - 1C2115 ST8 24 -0.082 0.112 0.131 - 1C2115 ST5 25 0.183 0.856 0.132 - 1C2115 AT6 26 0.179 0.561 0.131 - 1C2115 FET3 27 0.081 0.391 0.668 - 1C2115 ST2 28 0.091 0.686 0.669 - 1C2115 HO3 29 0.084 0.120 0.595 - 1C2115 HO4 30 0.181 0.230 0.205 - 1C2115 HO2 31 0.441 0.679 0.205 - 1C2115 HO1 32 0.344 0.568 0.595 - 1C2115 OH3 33 0.101 0.122 0.499 - 1C2115 OH4 34 0.163 0.228 0.301 - 1C2115 OH2 35 0.424 0.677 0.301 - 1C2115 OH1 36 0.362 0.570 0.499 - 1C2115 AO4 37 0.260 0.101 0.400 - 1C2115 AO3 38 0.004 0.249 0.400 - 1C2115 AO1 39 0.265 0.698 0.400 - 1C2115 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2115.itp b/package/ClayCode/data/data/UCS/CD21/C2115.itp deleted file mode 100644 index 69598f7f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2115.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2115 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2115 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2115 OB44 2 -1.049975 16.000000 - 3 ob 1 C2115 OB77 3 -1.049975 16.000000 - 4 ob 1 C2115 OB88 4 -1.049975 16.000000 - 5 ob 1 C2115 OB55 5 -1.049975 16.000000 - 6 obts 1 C2115 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2115 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2115 OB22 8 -1.049975 16.000000 - 9 obts 1 C2115 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2115 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2115 OBT43 11 -1.168775 16.000000 - 12 ob 1 C2115 OB85 12 -1.049975 16.000000 - 13 ob 1 C2115 OB78 13 -1.049975 16.000000 - 14 ob 1 C2115 OB58 14 -1.049975 16.000000 - 15 obts 1 C2115 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2115 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2115 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2115 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2115 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2115 OBT21 20 -1.168775 16.000000 - 21 at 1 C2115 AT1 21 1.575000 26.980000 - 22 st 1 C2115 ST4 22 2.100000 28.090000 - 23 st 1 C2115 ST7 23 2.100000 28.090000 - 24 st 1 C2115 ST8 24 2.100000 28.090000 - 25 st 1 C2115 ST5 25 2.100000 28.090000 - 26 at 1 C2115 AT6 26 1.575000 26.980000 - 27 fet 1 C2115 FET3 27 1.575000 55.850000 - 28 st 1 C2115 ST2 28 2.100000 28.090000 - 29 ho 1 C2115 HO3 29 0.425000 1.008000 - 30 ho 1 C2115 HO4 30 0.425000 1.008000 - 31 ho 1 C2115 HO2 31 0.425000 1.008000 - 32 ho 1 C2115 HO1 32 0.425000 1.008000 - 33 oh 1 C2115 OH3 33 -0.949975 16.000000 - 34 oh 1 C2115 OH4 34 -0.949975 16.000000 - 35 oh 1 C2115 OH2 35 -0.949975 16.000000 - 36 oh 1 C2115 OH1 36 -0.949975 16.000000 - 37 ao 1 C2115 AO4 37 1.575000 26.980000 - 38 ao 1 C2115 AO3 38 1.575000 26.980000 - 39 ao 1 C2115 AO1 39 1.575000 26.980000 - 40 ao 1 C2115 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2116.gro b/package/ClayCode/data/data/UCS/CD21/C2116.gro deleted file mode 100644 index 978abad3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2116.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2116 - 40 - 1C2116OBT11 1 0.317 0.847 0.506 - 1C2116 OB44 2 -0.155 0.225 0.507 - 1C2116 OB77 3 -0.053 0.400 0.294 - 1C2116OBT88 4 -0.097 0.125 0.294 - 1C2116 OB55 5 0.202 0.848 0.294 - 1C2116OBT66 6 0.164 0.574 0.294 - 1C2116 OB33 7 0.062 0.399 0.506 - 1C2116 OB22 8 0.106 0.673 0.507 - 1C2116 OB34 9 -0.031 0.293 0.730 - 1C2116OBT14 10 0.316 0.988 0.729 - 1C2116 OB43 11 0.229 0.342 0.706 - 1C2116OBT85 12 -0.221 0.057 0.070 - 1C2116OBT78 13 -0.052 0.259 0.071 - 1C2116OBT58 14 0.035 0.008 0.095 - 1C2116OBT67 15 0.040 0.505 0.070 - 1C2116OBT56 16 0.209 0.707 0.071 - 1C2116OBT76 17 0.296 0.457 0.095 - 1C2116OBT12 18 0.229 0.742 0.730 - 1C2116 OB23 19 0.061 0.539 0.729 - 1C2116OBT21 20 0.490 0.790 0.706 - 1C2116 AT1 21 0.336 0.840 0.668 - 1C2116 ST4 22 -0.170 0.238 0.669 - 1C2116 ST7 23 -0.072 0.407 0.132 - 1C2116 FET8 24 -0.082 0.112 0.131 - 1C2116 ST5 25 0.183 0.856 0.132 - 1C2116 AT6 26 0.179 0.561 0.131 - 1C2116 ST3 27 0.081 0.391 0.668 - 1C2116 ST2 28 0.091 0.686 0.669 - 1C2116 HO3 29 0.084 0.120 0.595 - 1C2116 HO4 30 0.181 0.230 0.205 - 1C2116 HO2 31 0.441 0.679 0.205 - 1C2116 HO1 32 0.344 0.568 0.595 - 1C2116 OH3 33 0.101 0.122 0.499 - 1C2116 OH4 34 0.163 0.228 0.301 - 1C2116 OH2 35 0.424 0.677 0.301 - 1C2116 OH1 36 0.362 0.570 0.499 - 1C2116 AO4 37 0.260 0.101 0.400 - 1C2116 AO3 38 0.004 0.249 0.400 - 1C2116 AO1 39 0.265 0.698 0.400 - 1C2116 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2116.itp b/package/ClayCode/data/data/UCS/CD21/C2116.itp deleted file mode 100644 index 35c65964..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2116.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2116 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2116 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2116 OB44 2 -1.049975 16.000000 - 3 ob 1 C2116 OB77 3 -1.049975 16.000000 - 4 obts 1 C2116 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2116 OB55 5 -1.049975 16.000000 - 6 obts 1 C2116 OBT66 6 -1.168775 16.000000 - 7 ob 1 C2116 OB33 7 -1.049975 16.000000 - 8 ob 1 C2116 OB22 8 -1.049975 16.000000 - 9 ob 1 C2116 OB34 9 -1.049975 16.000000 - 10 obts 1 C2116 OBT14 10 -1.168775 16.000000 - 11 ob 1 C2116 OB43 11 -1.049975 16.000000 - 12 obts 1 C2116 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2116 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2116 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2116 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2116 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2116 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2116 OBT12 18 -1.168775 16.000000 - 19 ob 1 C2116 OB23 19 -1.049975 16.000000 - 20 obts 1 C2116 OBT21 20 -1.168775 16.000000 - 21 at 1 C2116 AT1 21 1.575000 26.980000 - 22 st 1 C2116 ST4 22 2.100000 28.090000 - 23 st 1 C2116 ST7 23 2.100000 28.090000 - 24 fet 1 C2116 FET8 24 1.575000 55.850000 - 25 st 1 C2116 ST5 25 2.100000 28.090000 - 26 at 1 C2116 AT6 26 1.575000 26.980000 - 27 st 1 C2116 ST3 27 2.100000 28.090000 - 28 st 1 C2116 ST2 28 2.100000 28.090000 - 29 ho 1 C2116 HO3 29 0.425000 1.008000 - 30 ho 1 C2116 HO4 30 0.425000 1.008000 - 31 ho 1 C2116 HO2 31 0.425000 1.008000 - 32 ho 1 C2116 HO1 32 0.425000 1.008000 - 33 oh 1 C2116 OH3 33 -0.949975 16.000000 - 34 oh 1 C2116 OH4 34 -0.949975 16.000000 - 35 oh 1 C2116 OH2 35 -0.949975 16.000000 - 36 oh 1 C2116 OH1 36 -0.949975 16.000000 - 37 ao 1 C2116 AO4 37 1.575000 26.980000 - 38 ao 1 C2116 AO3 38 1.575000 26.980000 - 39 ao 1 C2116 AO1 39 1.575000 26.980000 - 40 ao 1 C2116 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2117.gro b/package/ClayCode/data/data/UCS/CD21/C2117.gro deleted file mode 100644 index 24d7a4b7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2117.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2117 - 40 - 1C2117OBT11 1 0.317 0.847 0.506 - 1C2117 OB44 2 -0.155 0.225 0.507 - 1C2117 OB77 3 -0.053 0.400 0.294 - 1C2117 OB88 4 -0.097 0.125 0.294 - 1C2117 OB55 5 0.202 0.848 0.294 - 1C2117OBT66 6 0.164 0.574 0.294 - 1C2117 OB33 7 0.062 0.399 0.506 - 1C2117 OB22 8 0.106 0.673 0.507 - 1C2117 OB34 9 -0.031 0.293 0.730 - 1C2117OBT14 10 0.316 0.988 0.729 - 1C2117 OB43 11 0.229 0.342 0.706 - 1C2117 OB85 12 -0.221 0.057 0.070 - 1C2117 OB78 13 -0.052 0.259 0.071 - 1C2117 OB58 14 0.035 0.008 0.095 - 1C2117OBT67 15 0.040 0.505 0.070 - 1C2117OBT56 16 0.209 0.707 0.071 - 1C2117OBT76 17 0.296 0.457 0.095 - 1C2117OBT12 18 0.229 0.742 0.730 - 1C2117 OB23 19 0.061 0.539 0.729 - 1C2117OBT21 20 0.490 0.790 0.706 - 1C2117 AT1 21 0.336 0.840 0.668 - 1C2117 ST4 22 -0.170 0.238 0.669 - 1C2117 ST7 23 -0.072 0.407 0.132 - 1C2117 ST8 24 -0.082 0.112 0.131 - 1C2117 ST5 25 0.183 0.856 0.132 - 1C2117 AT6 26 0.179 0.561 0.131 - 1C2117 ST3 27 0.081 0.391 0.668 - 1C2117 ST2 28 0.091 0.686 0.669 - 1C2117 HO3 29 0.084 0.120 0.595 - 1C2117 HO4 30 0.181 0.230 0.205 - 1C2117 HO2 31 0.441 0.679 0.205 - 1C2117 HO1 32 0.344 0.568 0.595 - 1C2117 OH3 33 0.101 0.122 0.499 - 1C2117 OH4 34 0.163 0.228 0.301 - 1C2117 OH2 35 0.424 0.677 0.301 - 1C2117 OH1 36 0.362 0.570 0.499 - 1C2117 AO4 37 0.260 0.101 0.400 - 1C2117 FEO3 38 0.004 0.249 0.400 - 1C2117 AO1 39 0.265 0.698 0.400 - 1C2117 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2117.itp b/package/ClayCode/data/data/UCS/CD21/C2117.itp deleted file mode 100644 index 7c332467..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2117.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2117 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2117 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2117 OB44 2 -1.049983 16.000000 - 3 ob 1 C2117 OB77 3 -1.049983 16.000000 - 4 ob 1 C2117 OB88 4 -1.049983 16.000000 - 5 ob 1 C2117 OB55 5 -1.049983 16.000000 - 6 obts 1 C2117 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2117 OB33 7 -1.049983 16.000000 - 8 ob 1 C2117 OB22 8 -1.049983 16.000000 - 9 ob 1 C2117 OB34 9 -1.049983 16.000000 - 10 obts 1 C2117 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2117 OB43 11 -1.049983 16.000000 - 12 ob 1 C2117 OB85 12 -1.049983 16.000000 - 13 ob 1 C2117 OB78 13 -1.049983 16.000000 - 14 ob 1 C2117 OB58 14 -1.049983 16.000000 - 15 obts 1 C2117 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2117 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2117 OBT76 17 -1.168783 16.000000 - 18 obts 1 C2117 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2117 OB23 19 -1.049983 16.000000 - 20 obts 1 C2117 OBT21 20 -1.168783 16.000000 - 21 at 1 C2117 AT1 21 1.575000 26.980000 - 22 st 1 C2117 ST4 22 2.100000 28.090000 - 23 st 1 C2117 ST7 23 2.100000 28.090000 - 24 st 1 C2117 ST8 24 2.100000 28.090000 - 25 st 1 C2117 ST5 25 2.100000 28.090000 - 26 at 1 C2117 AT6 26 1.575000 26.980000 - 27 st 1 C2117 ST3 27 2.100000 28.090000 - 28 st 1 C2117 ST2 28 2.100000 28.090000 - 29 ho 1 C2117 HO3 29 0.425000 1.008000 - 30 ho 1 C2117 HO4 30 0.425000 1.008000 - 31 ho 1 C2117 HO2 31 0.425000 1.008000 - 32 ho 1 C2117 HO1 32 0.425000 1.008000 - 33 oh 1 C2117 OH3 33 -0.949985 16.000000 - 34 oh 1 C2117 OH4 34 -0.949985 16.000000 - 35 oh 1 C2117 OH2 35 -0.949985 16.000000 - 36 oh 1 C2117 OH1 36 -0.949985 16.000000 - 37 ao 1 C2117 AO4 37 1.575000 26.980000 - 38 feo 1 C2117 FEO3 38 1.575000 55.850000 - 39 ao 1 C2117 AO1 39 1.575000 26.980000 - 40 ao 1 C2117 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2118.gro b/package/ClayCode/data/data/UCS/CD21/C2118.gro deleted file mode 100644 index 601c9bb4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2118.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2118 - 40 - 1C2118OBT11 1 0.317 0.847 0.506 - 1C2118 OB44 2 -0.155 0.225 0.507 - 1C2118 OB77 3 -0.053 0.400 0.294 - 1C2118 OB88 4 -0.097 0.125 0.294 - 1C2118 OB55 5 0.202 0.848 0.294 - 1C2118OBT66 6 0.164 0.574 0.294 - 1C2118 OB33 7 0.062 0.399 0.506 - 1C2118 OB22 8 0.106 0.673 0.507 - 1C2118 OB34 9 -0.031 0.293 0.730 - 1C2118OBT14 10 0.316 0.988 0.729 - 1C2118 OB43 11 0.229 0.342 0.706 - 1C2118 OB85 12 -0.221 0.057 0.070 - 1C2118 OB78 13 -0.052 0.259 0.071 - 1C2118 OB58 14 0.035 0.008 0.095 - 1C2118OBT67 15 0.040 0.505 0.070 - 1C2118OBT56 16 0.209 0.707 0.071 - 1C2118OBT76 17 0.296 0.457 0.095 - 1C2118OBT12 18 0.229 0.742 0.730 - 1C2118 OB23 19 0.061 0.539 0.729 - 1C2118OBT21 20 0.490 0.790 0.706 - 1C2118 AT1 21 0.336 0.840 0.668 - 1C2118 ST4 22 -0.170 0.238 0.669 - 1C2118 ST7 23 -0.072 0.407 0.132 - 1C2118 ST8 24 -0.082 0.112 0.131 - 1C2118 ST5 25 0.183 0.856 0.132 - 1C2118 AT6 26 0.179 0.561 0.131 - 1C2118 ST3 27 0.081 0.391 0.668 - 1C2118 ST2 28 0.091 0.686 0.669 - 1C2118 HO3 29 0.084 0.120 0.595 - 1C2118 HO4 30 0.181 0.230 0.205 - 1C2118 HO2 31 0.441 0.679 0.205 - 1C2118 HO1 32 0.344 0.568 0.595 - 1C2118 OH3 33 0.101 0.122 0.499 - 1C2118 OH4 34 0.163 0.228 0.301 - 1C2118 OH2 35 0.424 0.677 0.301 - 1C2118 OH1 36 0.362 0.570 0.499 - 1C2118 AO4 37 0.260 0.101 0.400 - 1C2118 AO3 38 0.004 0.249 0.400 - 1C2118 FEO1 39 0.265 0.698 0.400 - 1C2118 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2118.itp b/package/ClayCode/data/data/UCS/CD21/C2118.itp deleted file mode 100644 index 98146c8c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2118.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2118 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2118 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2118 OB44 2 -1.049983 16.000000 - 3 ob 1 C2118 OB77 3 -1.049983 16.000000 - 4 ob 1 C2118 OB88 4 -1.049983 16.000000 - 5 ob 1 C2118 OB55 5 -1.049983 16.000000 - 6 obts 1 C2118 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2118 OB33 7 -1.049983 16.000000 - 8 ob 1 C2118 OB22 8 -1.049983 16.000000 - 9 ob 1 C2118 OB34 9 -1.049983 16.000000 - 10 obts 1 C2118 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2118 OB43 11 -1.049983 16.000000 - 12 ob 1 C2118 OB85 12 -1.049983 16.000000 - 13 ob 1 C2118 OB78 13 -1.049983 16.000000 - 14 ob 1 C2118 OB58 14 -1.049983 16.000000 - 15 obts 1 C2118 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2118 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2118 OBT76 17 -1.168783 16.000000 - 18 obts 1 C2118 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2118 OB23 19 -1.049983 16.000000 - 20 obts 1 C2118 OBT21 20 -1.168783 16.000000 - 21 at 1 C2118 AT1 21 1.575000 26.980000 - 22 st 1 C2118 ST4 22 2.100000 28.090000 - 23 st 1 C2118 ST7 23 2.100000 28.090000 - 24 st 1 C2118 ST8 24 2.100000 28.090000 - 25 st 1 C2118 ST5 25 2.100000 28.090000 - 26 at 1 C2118 AT6 26 1.575000 26.980000 - 27 st 1 C2118 ST3 27 2.100000 28.090000 - 28 st 1 C2118 ST2 28 2.100000 28.090000 - 29 ho 1 C2118 HO3 29 0.425000 1.008000 - 30 ho 1 C2118 HO4 30 0.425000 1.008000 - 31 ho 1 C2118 HO2 31 0.425000 1.008000 - 32 ho 1 C2118 HO1 32 0.425000 1.008000 - 33 oh 1 C2118 OH3 33 -0.949985 16.000000 - 34 oh 1 C2118 OH4 34 -0.949985 16.000000 - 35 oh 1 C2118 OH2 35 -0.949985 16.000000 - 36 oh 1 C2118 OH1 36 -0.949985 16.000000 - 37 ao 1 C2118 AO4 37 1.575000 26.980000 - 38 ao 1 C2118 AO3 38 1.575000 26.980000 - 39 feo 1 C2118 FEO1 39 1.575000 55.850000 - 40 ao 1 C2118 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2119.gro b/package/ClayCode/data/data/UCS/CD21/C2119.gro deleted file mode 100644 index 217cd74f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2119.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2119 - 40 - 1C2119OBT11 1 0.317 0.847 0.506 - 1C2119OBO44 2 -0.155 0.225 0.507 - 1C2119OBO77 3 -0.053 0.400 0.294 - 1C2119OBO88 4 -0.097 0.125 0.294 - 1C2119 OB55 5 0.202 0.848 0.294 - 1C2119OBT66 6 0.164 0.574 0.294 - 1C2119OBO33 7 0.062 0.399 0.506 - 1C2119 OB22 8 0.106 0.673 0.507 - 1C2119 OB34 9 -0.031 0.293 0.730 - 1C2119OBT14 10 0.316 0.988 0.729 - 1C2119 OB43 11 0.229 0.342 0.706 - 1C2119 OB85 12 -0.221 0.057 0.070 - 1C2119 OB78 13 -0.052 0.259 0.071 - 1C2119 OB58 14 0.035 0.008 0.095 - 1C2119OBT67 15 0.040 0.505 0.070 - 1C2119OBT56 16 0.209 0.707 0.071 - 1C2119OBT76 17 0.296 0.457 0.095 - 1C2119OBT12 18 0.229 0.742 0.730 - 1C2119 OB23 19 0.061 0.539 0.729 - 1C2119OBT21 20 0.490 0.790 0.706 - 1C2119 AT1 21 0.336 0.840 0.668 - 1C2119 ST4 22 -0.170 0.238 0.669 - 1C2119 ST7 23 -0.072 0.407 0.132 - 1C2119 ST8 24 -0.082 0.112 0.131 - 1C2119 ST5 25 0.183 0.856 0.132 - 1C2119 AT6 26 0.179 0.561 0.131 - 1C2119 ST3 27 0.081 0.391 0.668 - 1C2119 ST2 28 0.091 0.686 0.669 - 1C2119 HO3 29 0.084 0.120 0.595 - 1C2119 HO4 30 0.181 0.230 0.205 - 1C2119 HO2 31 0.441 0.679 0.205 - 1C2119 HO1 32 0.344 0.568 0.595 - 1C2119 OHS3 33 0.101 0.122 0.499 - 1C2119 OHS4 34 0.163 0.228 0.301 - 1C2119 OH2 35 0.424 0.677 0.301 - 1C2119 OH1 36 0.362 0.570 0.499 - 1C2119 AO4 37 0.260 0.101 0.400 - 1C2119 FE23 38 0.004 0.249 0.400 - 1C2119 AO1 39 0.265 0.698 0.400 - 1C2119 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2119.itp b/package/ClayCode/data/data/UCS/CD21/C2119.itp deleted file mode 100644 index c15d949c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2119.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2119 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2119 OBT11 1 -1.168792 16.000000 - 2 obos 1 C2119 OBO44 2 -1.180792 16.000000 - 3 obos 1 C2119 OBO77 3 -1.180792 16.000000 - 4 obos 1 C2119 OBO88 4 -1.180792 16.000000 - 5 ob 1 C2119 OB55 5 -1.049992 16.000000 - 6 obts 1 C2119 OBT66 6 -1.168792 16.000000 - 7 obos 1 C2119 OBO33 7 -1.180792 16.000000 - 8 ob 1 C2119 OB22 8 -1.049992 16.000000 - 9 ob 1 C2119 OB34 9 -1.049992 16.000000 - 10 obts 1 C2119 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2119 OB43 11 -1.049992 16.000000 - 12 ob 1 C2119 OB85 12 -1.049992 16.000000 - 13 ob 1 C2119 OB78 13 -1.049992 16.000000 - 14 ob 1 C2119 OB58 14 -1.049992 16.000000 - 15 obts 1 C2119 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2119 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2119 OBT76 17 -1.168792 16.000000 - 18 obts 1 C2119 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2119 OB23 19 -1.049992 16.000000 - 20 obts 1 C2119 OBT21 20 -1.168792 16.000000 - 21 at 1 C2119 AT1 21 1.575000 26.980000 - 22 st 1 C2119 ST4 22 2.100000 28.090000 - 23 st 1 C2119 ST7 23 2.100000 28.090000 - 24 st 1 C2119 ST8 24 2.100000 28.090000 - 25 st 1 C2119 ST5 25 2.100000 28.090000 - 26 at 1 C2119 AT6 26 1.575000 26.980000 - 27 st 1 C2119 ST3 27 2.100000 28.090000 - 28 st 1 C2119 ST2 28 2.100000 28.090000 - 29 ho 1 C2119 HO3 29 0.425000 1.008000 - 30 ho 1 C2119 HO4 30 0.425000 1.008000 - 31 ho 1 C2119 HO2 31 0.425000 1.008000 - 32 ho 1 C2119 HO1 32 0.425000 1.008000 - 33 ohs 1 C2119 OHS3 33 -1.080790 16.000000 - 34 ohs 1 C2119 OHS4 34 -1.080790 16.000000 - 35 oh 1 C2119 OH2 35 -0.949990 16.000000 - 36 oh 1 C2119 OH1 36 -0.949990 16.000000 - 37 ao 1 C2119 AO4 37 1.575000 26.980000 - 38 fe2 1 C2119 FE23 38 1.360000 55.850000 - 39 ao 1 C2119 AO1 39 1.575000 26.980000 - 40 ao 1 C2119 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2120.gro b/package/ClayCode/data/data/UCS/CD21/C2120.gro deleted file mode 100644 index c5407e44..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2120.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2120 - 40 - 1C2120OBT11 1 0.317 0.847 0.506 - 1C2120 OB44 2 -0.155 0.225 0.507 - 1C2120 OB77 3 -0.053 0.400 0.294 - 1C2120 OB88 4 -0.097 0.125 0.294 - 1C2120OBO55 5 0.202 0.848 0.294 - 1C2120OBT66 6 0.164 0.574 0.294 - 1C2120 OB33 7 0.062 0.399 0.506 - 1C2120OBO22 8 0.106 0.673 0.507 - 1C2120 OB34 9 -0.031 0.293 0.730 - 1C2120OBT14 10 0.316 0.988 0.729 - 1C2120 OB43 11 0.229 0.342 0.706 - 1C2120 OB85 12 -0.221 0.057 0.070 - 1C2120 OB78 13 -0.052 0.259 0.071 - 1C2120 OB58 14 0.035 0.008 0.095 - 1C2120OBT67 15 0.040 0.505 0.070 - 1C2120OBT56 16 0.209 0.707 0.071 - 1C2120OBT76 17 0.296 0.457 0.095 - 1C2120OBT12 18 0.229 0.742 0.730 - 1C2120 OB23 19 0.061 0.539 0.729 - 1C2120OBT21 20 0.490 0.790 0.706 - 1C2120 AT1 21 0.336 0.840 0.668 - 1C2120 ST4 22 -0.170 0.238 0.669 - 1C2120 ST7 23 -0.072 0.407 0.132 - 1C2120 ST8 24 -0.082 0.112 0.131 - 1C2120 ST5 25 0.183 0.856 0.132 - 1C2120 AT6 26 0.179 0.561 0.131 - 1C2120 ST3 27 0.081 0.391 0.668 - 1C2120 ST2 28 0.091 0.686 0.669 - 1C2120 HO3 29 0.084 0.120 0.595 - 1C2120 HO4 30 0.181 0.230 0.205 - 1C2120 HO2 31 0.441 0.679 0.205 - 1C2120 HO1 32 0.344 0.568 0.595 - 1C2120 OH3 33 0.101 0.122 0.499 - 1C2120 OH4 34 0.163 0.228 0.301 - 1C2120 OHS2 35 0.424 0.677 0.301 - 1C2120 OHS1 36 0.362 0.570 0.499 - 1C2120 AO4 37 0.260 0.101 0.400 - 1C2120 AO3 38 0.004 0.249 0.400 - 1C2120 FE21 39 0.265 0.698 0.400 - 1C2120 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2120.itp b/package/ClayCode/data/data/UCS/CD21/C2120.itp deleted file mode 100644 index 86dd1fa8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2120.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2120 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2120 OBT11 1 -1.179692 16.000000 - 2 ob 1 C2120 OB44 2 -1.060892 16.000000 - 3 ob 1 C2120 OB77 3 -1.060892 16.000000 - 4 ob 1 C2120 OB88 4 -1.060892 16.000000 - 5 obos 1 C2120 OBO55 5 -1.191692 16.000000 - 6 obts 1 C2120 OBT66 6 -1.179692 16.000000 - 7 ob 1 C2120 OB33 7 -1.060892 16.000000 - 8 obos 1 C2120 OBO22 8 -1.191692 16.000000 - 9 ob 1 C2120 OB34 9 -1.060892 16.000000 - 10 obts 1 C2120 OBT14 10 -1.179692 16.000000 - 11 ob 1 C2120 OB43 11 -1.060892 16.000000 - 12 ob 1 C2120 OB85 12 -1.060892 16.000000 - 13 ob 1 C2120 OB78 13 -1.060892 16.000000 - 14 ob 1 C2120 OB58 14 -1.060892 16.000000 - 15 obts 1 C2120 OBT67 15 -1.179692 16.000000 - 16 obts 1 C2120 OBT56 16 -1.179692 16.000000 - 17 obts 1 C2120 OBT76 17 -1.179692 16.000000 - 18 obts 1 C2120 OBT12 18 -1.179692 16.000000 - 19 ob 1 C2120 OB23 19 -1.060892 16.000000 - 20 obts 1 C2120 OBT21 20 -1.179692 16.000000 - 21 at 1 C2120 AT1 21 1.575000 26.980000 - 22 st 1 C2120 ST4 22 2.100000 28.090000 - 23 st 1 C2120 ST7 23 2.100000 28.090000 - 24 st 1 C2120 ST8 24 2.100000 28.090000 - 25 st 1 C2120 ST5 25 2.100000 28.090000 - 26 at 1 C2120 AT6 26 1.575000 26.980000 - 27 st 1 C2120 ST3 27 2.100000 28.090000 - 28 st 1 C2120 ST2 28 2.100000 28.090000 - 29 ho 1 C2120 HO3 29 0.425000 1.008000 - 30 ho 1 C2120 HO4 30 0.425000 1.008000 - 31 ho 1 C2120 HO2 31 0.425000 1.008000 - 32 ho 1 C2120 HO1 32 0.425000 1.008000 - 33 oh 1 C2120 OH3 33 -0.960890 16.000000 - 34 oh 1 C2120 OH4 34 -0.960890 16.000000 - 35 ohs 1 C2120 OHS2 35 -1.091690 16.000000 - 36 ohs 1 C2120 OHS1 36 -1.091690 16.000000 - 37 ao 1 C2120 AO4 37 1.575000 26.980000 - 38 ao 1 C2120 AO3 38 1.575000 26.980000 - 39 fe2 1 C2120 FE21 39 1.360000 55.850000 - 40 ao 1 C2120 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2121.gro b/package/ClayCode/data/data/UCS/CD21/C2121.gro deleted file mode 100644 index 208e32be..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2121.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2121 - 40 - 1C2121OBT11 1 0.317 0.847 0.506 - 1C2121OBO44 2 -0.155 0.225 0.507 - 1C2121OBO77 3 -0.053 0.400 0.294 - 1C2121OBO88 4 -0.097 0.125 0.294 - 1C2121 OB55 5 0.202 0.848 0.294 - 1C2121OBT66 6 0.164 0.574 0.294 - 1C2121OBO33 7 0.062 0.399 0.506 - 1C2121 OB22 8 0.106 0.673 0.507 - 1C2121 OB34 9 -0.031 0.293 0.730 - 1C2121OBT14 10 0.316 0.988 0.729 - 1C2121 OB43 11 0.229 0.342 0.706 - 1C2121 OB85 12 -0.221 0.057 0.070 - 1C2121 OB78 13 -0.052 0.259 0.071 - 1C2121 OB58 14 0.035 0.008 0.095 - 1C2121OBT67 15 0.040 0.505 0.070 - 1C2121OBT56 16 0.209 0.707 0.071 - 1C2121OBT76 17 0.296 0.457 0.095 - 1C2121OBT12 18 0.229 0.742 0.730 - 1C2121 OB23 19 0.061 0.539 0.729 - 1C2121OBT21 20 0.490 0.790 0.706 - 1C2121 AT1 21 0.336 0.840 0.668 - 1C2121 ST4 22 -0.170 0.238 0.669 - 1C2121 ST7 23 -0.072 0.407 0.132 - 1C2121 ST8 24 -0.082 0.112 0.131 - 1C2121 ST5 25 0.183 0.856 0.132 - 1C2121 AT6 26 0.179 0.561 0.131 - 1C2121 ST3 27 0.081 0.391 0.668 - 1C2121 ST2 28 0.091 0.686 0.669 - 1C2121 HO3 29 0.084 0.120 0.595 - 1C2121 HO4 30 0.181 0.230 0.205 - 1C2121 HO2 31 0.441 0.679 0.205 - 1C2121 HO1 32 0.344 0.568 0.595 - 1C2121 OHS3 33 0.101 0.122 0.499 - 1C2121 OHS4 34 0.163 0.228 0.301 - 1C2121 OH2 35 0.424 0.677 0.301 - 1C2121 OH1 36 0.362 0.570 0.499 - 1C2121 AO4 37 0.260 0.101 0.400 - 1C2121 MGO3 38 0.004 0.249 0.400 - 1C2121 AO1 39 0.265 0.698 0.400 - 1C2121 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2121.itp b/package/ClayCode/data/data/UCS/CD21/C2121.itp deleted file mode 100644 index 3021ae75..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2121.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2121 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2121 OBT11 1 -1.168792 16.000000 - 2 obos 1 C2121 OBO44 2 -1.180792 16.000000 - 3 obos 1 C2121 OBO77 3 -1.180792 16.000000 - 4 obos 1 C2121 OBO88 4 -1.180792 16.000000 - 5 ob 1 C2121 OB55 5 -1.049992 16.000000 - 6 obts 1 C2121 OBT66 6 -1.168792 16.000000 - 7 obos 1 C2121 OBO33 7 -1.180792 16.000000 - 8 ob 1 C2121 OB22 8 -1.049992 16.000000 - 9 ob 1 C2121 OB34 9 -1.049992 16.000000 - 10 obts 1 C2121 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2121 OB43 11 -1.049992 16.000000 - 12 ob 1 C2121 OB85 12 -1.049992 16.000000 - 13 ob 1 C2121 OB78 13 -1.049992 16.000000 - 14 ob 1 C2121 OB58 14 -1.049992 16.000000 - 15 obts 1 C2121 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2121 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2121 OBT76 17 -1.168792 16.000000 - 18 obts 1 C2121 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2121 OB23 19 -1.049992 16.000000 - 20 obts 1 C2121 OBT21 20 -1.168792 16.000000 - 21 at 1 C2121 AT1 21 1.575000 26.980000 - 22 st 1 C2121 ST4 22 2.100000 28.090000 - 23 st 1 C2121 ST7 23 2.100000 28.090000 - 24 st 1 C2121 ST8 24 2.100000 28.090000 - 25 st 1 C2121 ST5 25 2.100000 28.090000 - 26 at 1 C2121 AT6 26 1.575000 26.980000 - 27 st 1 C2121 ST3 27 2.100000 28.090000 - 28 st 1 C2121 ST2 28 2.100000 28.090000 - 29 ho 1 C2121 HO3 29 0.425000 1.008000 - 30 ho 1 C2121 HO4 30 0.425000 1.008000 - 31 ho 1 C2121 HO2 31 0.425000 1.008000 - 32 ho 1 C2121 HO1 32 0.425000 1.008000 - 33 ohs 1 C2121 OHS3 33 -1.080790 16.000000 - 34 ohs 1 C2121 OHS4 34 -1.080790 16.000000 - 35 oh 1 C2121 OH2 35 -0.949990 16.000000 - 36 oh 1 C2121 OH1 36 -0.949990 16.000000 - 37 ao 1 C2121 AO4 37 1.575000 26.980000 - 38 mgo 1 C2121 MGO3 38 1.360000 24.310000 - 39 ao 1 C2121 AO1 39 1.575000 26.980000 - 40 ao 1 C2121 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2122.gro b/package/ClayCode/data/data/UCS/CD21/C2122.gro deleted file mode 100644 index 8b7a0892..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2122.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2122 - 40 - 1C2122OBT11 1 0.317 0.847 0.506 - 1C2122 OB44 2 -0.155 0.225 0.507 - 1C2122 OB77 3 -0.053 0.400 0.294 - 1C2122 OB88 4 -0.097 0.125 0.294 - 1C2122OBO55 5 0.202 0.848 0.294 - 1C2122OBT66 6 0.164 0.574 0.294 - 1C2122 OB33 7 0.062 0.399 0.506 - 1C2122OBO22 8 0.106 0.673 0.507 - 1C2122 OB34 9 -0.031 0.293 0.730 - 1C2122OBT14 10 0.316 0.988 0.729 - 1C2122 OB43 11 0.229 0.342 0.706 - 1C2122 OB85 12 -0.221 0.057 0.070 - 1C2122 OB78 13 -0.052 0.259 0.071 - 1C2122 OB58 14 0.035 0.008 0.095 - 1C2122OBT67 15 0.040 0.505 0.070 - 1C2122OBT56 16 0.209 0.707 0.071 - 1C2122OBT76 17 0.296 0.457 0.095 - 1C2122OBT12 18 0.229 0.742 0.730 - 1C2122 OB23 19 0.061 0.539 0.729 - 1C2122OBT21 20 0.490 0.790 0.706 - 1C2122 AT1 21 0.336 0.840 0.668 - 1C2122 ST4 22 -0.170 0.238 0.669 - 1C2122 ST7 23 -0.072 0.407 0.132 - 1C2122 ST8 24 -0.082 0.112 0.131 - 1C2122 ST5 25 0.183 0.856 0.132 - 1C2122 AT6 26 0.179 0.561 0.131 - 1C2122 ST3 27 0.081 0.391 0.668 - 1C2122 ST2 28 0.091 0.686 0.669 - 1C2122 HO3 29 0.084 0.120 0.595 - 1C2122 HO4 30 0.181 0.230 0.205 - 1C2122 HO2 31 0.441 0.679 0.205 - 1C2122 HO1 32 0.344 0.568 0.595 - 1C2122 OH3 33 0.101 0.122 0.499 - 1C2122 OH4 34 0.163 0.228 0.301 - 1C2122 OHS2 35 0.424 0.677 0.301 - 1C2122 OHS1 36 0.362 0.570 0.499 - 1C2122 AO4 37 0.260 0.101 0.400 - 1C2122 AO3 38 0.004 0.249 0.400 - 1C2122 MGO1 39 0.265 0.698 0.400 - 1C2122 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2122.itp b/package/ClayCode/data/data/UCS/CD21/C2122.itp deleted file mode 100644 index 993a1087..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2122.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2122 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2122 OBT11 1 -1.179692 16.000000 - 2 ob 1 C2122 OB44 2 -1.060892 16.000000 - 3 ob 1 C2122 OB77 3 -1.060892 16.000000 - 4 ob 1 C2122 OB88 4 -1.060892 16.000000 - 5 obos 1 C2122 OBO55 5 -1.191692 16.000000 - 6 obts 1 C2122 OBT66 6 -1.179692 16.000000 - 7 ob 1 C2122 OB33 7 -1.060892 16.000000 - 8 obos 1 C2122 OBO22 8 -1.191692 16.000000 - 9 ob 1 C2122 OB34 9 -1.060892 16.000000 - 10 obts 1 C2122 OBT14 10 -1.179692 16.000000 - 11 ob 1 C2122 OB43 11 -1.060892 16.000000 - 12 ob 1 C2122 OB85 12 -1.060892 16.000000 - 13 ob 1 C2122 OB78 13 -1.060892 16.000000 - 14 ob 1 C2122 OB58 14 -1.060892 16.000000 - 15 obts 1 C2122 OBT67 15 -1.179692 16.000000 - 16 obts 1 C2122 OBT56 16 -1.179692 16.000000 - 17 obts 1 C2122 OBT76 17 -1.179692 16.000000 - 18 obts 1 C2122 OBT12 18 -1.179692 16.000000 - 19 ob 1 C2122 OB23 19 -1.060892 16.000000 - 20 obts 1 C2122 OBT21 20 -1.179692 16.000000 - 21 at 1 C2122 AT1 21 1.575000 26.980000 - 22 st 1 C2122 ST4 22 2.100000 28.090000 - 23 st 1 C2122 ST7 23 2.100000 28.090000 - 24 st 1 C2122 ST8 24 2.100000 28.090000 - 25 st 1 C2122 ST5 25 2.100000 28.090000 - 26 at 1 C2122 AT6 26 1.575000 26.980000 - 27 st 1 C2122 ST3 27 2.100000 28.090000 - 28 st 1 C2122 ST2 28 2.100000 28.090000 - 29 ho 1 C2122 HO3 29 0.425000 1.008000 - 30 ho 1 C2122 HO4 30 0.425000 1.008000 - 31 ho 1 C2122 HO2 31 0.425000 1.008000 - 32 ho 1 C2122 HO1 32 0.425000 1.008000 - 33 oh 1 C2122 OH3 33 -0.960890 16.000000 - 34 oh 1 C2122 OH4 34 -0.960890 16.000000 - 35 ohs 1 C2122 OHS2 35 -1.091690 16.000000 - 36 ohs 1 C2122 OHS1 36 -1.091690 16.000000 - 37 ao 1 C2122 AO4 37 1.575000 26.980000 - 38 ao 1 C2122 AO3 38 1.575000 26.980000 - 39 mgo 1 C2122 MGO1 39 1.360000 24.310000 - 40 ao 1 C2122 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2123.gro b/package/ClayCode/data/data/UCS/CD21/C2123.gro deleted file mode 100644 index 014af1ab..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2123.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2123 - 40 - 1C2123OBT11 1 0.317 0.847 0.506 - 1C2123 OB44 2 -0.155 0.225 0.507 - 1C2123 OB77 3 -0.053 0.400 0.294 - 1C2123OBT88 4 -0.097 0.125 0.294 - 1C2123 OB55 5 0.202 0.848 0.294 - 1C2123 OB66 6 0.164 0.574 0.294 - 1C2123OBT33 7 0.062 0.399 0.506 - 1C2123 OB22 8 0.106 0.673 0.507 - 1C2123OBT34 9 -0.031 0.293 0.730 - 1C2123OBT14 10 0.316 0.988 0.729 - 1C2123OBT43 11 0.229 0.342 0.706 - 1C2123OBT85 12 -0.221 0.057 0.070 - 1C2123OBT78 13 -0.052 0.259 0.071 - 1C2123OBT58 14 0.035 0.008 0.095 - 1C2123 OB67 15 0.040 0.505 0.070 - 1C2123 OB56 16 0.209 0.707 0.071 - 1C2123 OB76 17 0.296 0.457 0.095 - 1C2123OBT12 18 0.229 0.742 0.730 - 1C2123OBT23 19 0.061 0.539 0.729 - 1C2123OBT21 20 0.490 0.790 0.706 - 1C2123 AT1 21 0.336 0.840 0.668 - 1C2123 ST4 22 -0.170 0.238 0.669 - 1C2123 ST7 23 -0.072 0.407 0.132 - 1C2123 FET8 24 -0.082 0.112 0.131 - 1C2123 ST5 25 0.183 0.856 0.132 - 1C2123 ST6 26 0.179 0.561 0.131 - 1C2123 FET3 27 0.081 0.391 0.668 - 1C2123 ST2 28 0.091 0.686 0.669 - 1C2123 HO3 29 0.084 0.120 0.595 - 1C2123 HO4 30 0.181 0.230 0.205 - 1C2123 HO2 31 0.441 0.679 0.205 - 1C2123 HO1 32 0.344 0.568 0.595 - 1C2123 OH3 33 0.101 0.122 0.499 - 1C2123 OH4 34 0.163 0.228 0.301 - 1C2123 OH2 35 0.424 0.677 0.301 - 1C2123 OH1 36 0.362 0.570 0.499 - 1C2123 AO4 37 0.260 0.101 0.400 - 1C2123 AO3 38 0.004 0.249 0.400 - 1C2123 AO1 39 0.265 0.698 0.400 - 1C2123 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2123.itp b/package/ClayCode/data/data/UCS/CD21/C2123.itp deleted file mode 100644 index 485eb1b8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2123.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2123 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2123 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2123 OB44 2 -1.049975 16.000000 - 3 ob 1 C2123 OB77 3 -1.049975 16.000000 - 4 obts 1 C2123 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2123 OB55 5 -1.049975 16.000000 - 6 ob 1 C2123 OB66 6 -1.049975 16.000000 - 7 obts 1 C2123 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2123 OB22 8 -1.049975 16.000000 - 9 obts 1 C2123 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2123 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2123 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2123 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2123 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2123 OBT58 14 -1.168775 16.000000 - 15 ob 1 C2123 OB67 15 -1.049975 16.000000 - 16 ob 1 C2123 OB56 16 -1.049975 16.000000 - 17 ob 1 C2123 OB76 17 -1.049975 16.000000 - 18 obts 1 C2123 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2123 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2123 OBT21 20 -1.168775 16.000000 - 21 at 1 C2123 AT1 21 1.575000 26.980000 - 22 st 1 C2123 ST4 22 2.100000 28.090000 - 23 st 1 C2123 ST7 23 2.100000 28.090000 - 24 fet 1 C2123 FET8 24 1.575000 55.850000 - 25 st 1 C2123 ST5 25 2.100000 28.090000 - 26 st 1 C2123 ST6 26 2.100000 28.090000 - 27 fet 1 C2123 FET3 27 1.575000 55.850000 - 28 st 1 C2123 ST2 28 2.100000 28.090000 - 29 ho 1 C2123 HO3 29 0.425000 1.008000 - 30 ho 1 C2123 HO4 30 0.425000 1.008000 - 31 ho 1 C2123 HO2 31 0.425000 1.008000 - 32 ho 1 C2123 HO1 32 0.425000 1.008000 - 33 oh 1 C2123 OH3 33 -0.949975 16.000000 - 34 oh 1 C2123 OH4 34 -0.949975 16.000000 - 35 oh 1 C2123 OH2 35 -0.949975 16.000000 - 36 oh 1 C2123 OH1 36 -0.949975 16.000000 - 37 ao 1 C2123 AO4 37 1.575000 26.980000 - 38 ao 1 C2123 AO3 38 1.575000 26.980000 - 39 ao 1 C2123 AO1 39 1.575000 26.980000 - 40 ao 1 C2123 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2124.gro b/package/ClayCode/data/data/UCS/CD21/C2124.gro deleted file mode 100644 index 03c84e6d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2124.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2124 - 40 - 1C2124OBT11 1 0.317 0.847 0.506 - 1C2124 OB44 2 -0.155 0.225 0.507 - 1C2124 OB77 3 -0.053 0.400 0.294 - 1C2124 OB88 4 -0.097 0.125 0.294 - 1C2124 OB55 5 0.202 0.848 0.294 - 1C2124OBT66 6 0.164 0.574 0.294 - 1C2124OBT33 7 0.062 0.399 0.506 - 1C2124 OB22 8 0.106 0.673 0.507 - 1C2124OBT34 9 -0.031 0.293 0.730 - 1C2124OBT14 10 0.316 0.988 0.729 - 1C2124OBT43 11 0.229 0.342 0.706 - 1C2124 OB85 12 -0.221 0.057 0.070 - 1C2124 OB78 13 -0.052 0.259 0.071 - 1C2124 OB58 14 0.035 0.008 0.095 - 1C2124OBT67 15 0.040 0.505 0.070 - 1C2124OBT56 16 0.209 0.707 0.071 - 1C2124OBT76 17 0.296 0.457 0.095 - 1C2124OBT12 18 0.229 0.742 0.730 - 1C2124OBT23 19 0.061 0.539 0.729 - 1C2124OBT21 20 0.490 0.790 0.706 - 1C2124 AT1 21 0.336 0.840 0.668 - 1C2124 ST4 22 -0.170 0.238 0.669 - 1C2124 ST7 23 -0.072 0.407 0.132 - 1C2124 ST8 24 -0.082 0.112 0.131 - 1C2124 ST5 25 0.183 0.856 0.132 - 1C2124 FET6 26 0.179 0.561 0.131 - 1C2124 FET3 27 0.081 0.391 0.668 - 1C2124 ST2 28 0.091 0.686 0.669 - 1C2124 HO3 29 0.084 0.120 0.595 - 1C2124 HO4 30 0.181 0.230 0.205 - 1C2124 HO2 31 0.441 0.679 0.205 - 1C2124 HO1 32 0.344 0.568 0.595 - 1C2124 OH3 33 0.101 0.122 0.499 - 1C2124 OH4 34 0.163 0.228 0.301 - 1C2124 OH2 35 0.424 0.677 0.301 - 1C2124 OH1 36 0.362 0.570 0.499 - 1C2124 AO4 37 0.260 0.101 0.400 - 1C2124 AO3 38 0.004 0.249 0.400 - 1C2124 AO1 39 0.265 0.698 0.400 - 1C2124 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2124.itp b/package/ClayCode/data/data/UCS/CD21/C2124.itp deleted file mode 100644 index e00ffdd0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2124.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2124 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2124 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2124 OB44 2 -1.049975 16.000000 - 3 ob 1 C2124 OB77 3 -1.049975 16.000000 - 4 ob 1 C2124 OB88 4 -1.049975 16.000000 - 5 ob 1 C2124 OB55 5 -1.049975 16.000000 - 6 obts 1 C2124 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2124 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2124 OB22 8 -1.049975 16.000000 - 9 obts 1 C2124 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2124 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2124 OBT43 11 -1.168775 16.000000 - 12 ob 1 C2124 OB85 12 -1.049975 16.000000 - 13 ob 1 C2124 OB78 13 -1.049975 16.000000 - 14 ob 1 C2124 OB58 14 -1.049975 16.000000 - 15 obts 1 C2124 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2124 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2124 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2124 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2124 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2124 OBT21 20 -1.168775 16.000000 - 21 at 1 C2124 AT1 21 1.575000 26.980000 - 22 st 1 C2124 ST4 22 2.100000 28.090000 - 23 st 1 C2124 ST7 23 2.100000 28.090000 - 24 st 1 C2124 ST8 24 2.100000 28.090000 - 25 st 1 C2124 ST5 25 2.100000 28.090000 - 26 fet 1 C2124 FET6 26 1.575000 55.850000 - 27 fet 1 C2124 FET3 27 1.575000 55.850000 - 28 st 1 C2124 ST2 28 2.100000 28.090000 - 29 ho 1 C2124 HO3 29 0.425000 1.008000 - 30 ho 1 C2124 HO4 30 0.425000 1.008000 - 31 ho 1 C2124 HO2 31 0.425000 1.008000 - 32 ho 1 C2124 HO1 32 0.425000 1.008000 - 33 oh 1 C2124 OH3 33 -0.949975 16.000000 - 34 oh 1 C2124 OH4 34 -0.949975 16.000000 - 35 oh 1 C2124 OH2 35 -0.949975 16.000000 - 36 oh 1 C2124 OH1 36 -0.949975 16.000000 - 37 ao 1 C2124 AO4 37 1.575000 26.980000 - 38 ao 1 C2124 AO3 38 1.575000 26.980000 - 39 ao 1 C2124 AO1 39 1.575000 26.980000 - 40 ao 1 C2124 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2125.gro b/package/ClayCode/data/data/UCS/CD21/C2125.gro deleted file mode 100644 index 3d46058e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2125.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2125 - 40 - 1C2125OBT11 1 0.317 0.847 0.506 - 1C2125 OB44 2 -0.155 0.225 0.507 - 1C2125 OB77 3 -0.053 0.400 0.294 - 1C2125 OB88 4 -0.097 0.125 0.294 - 1C2125 OB55 5 0.202 0.848 0.294 - 1C2125 OB66 6 0.164 0.574 0.294 - 1C2125OBT33 7 0.062 0.399 0.506 - 1C2125 OB22 8 0.106 0.673 0.507 - 1C2125OBT34 9 -0.031 0.293 0.730 - 1C2125OBT14 10 0.316 0.988 0.729 - 1C2125OBT43 11 0.229 0.342 0.706 - 1C2125 OB85 12 -0.221 0.057 0.070 - 1C2125 OB78 13 -0.052 0.259 0.071 - 1C2125 OB58 14 0.035 0.008 0.095 - 1C2125 OB67 15 0.040 0.505 0.070 - 1C2125 OB56 16 0.209 0.707 0.071 - 1C2125 OB76 17 0.296 0.457 0.095 - 1C2125OBT12 18 0.229 0.742 0.730 - 1C2125OBT23 19 0.061 0.539 0.729 - 1C2125OBT21 20 0.490 0.790 0.706 - 1C2125 AT1 21 0.336 0.840 0.668 - 1C2125 ST4 22 -0.170 0.238 0.669 - 1C2125 ST7 23 -0.072 0.407 0.132 - 1C2125 ST8 24 -0.082 0.112 0.131 - 1C2125 ST5 25 0.183 0.856 0.132 - 1C2125 ST6 26 0.179 0.561 0.131 - 1C2125 FET3 27 0.081 0.391 0.668 - 1C2125 ST2 28 0.091 0.686 0.669 - 1C2125 HO3 29 0.084 0.120 0.595 - 1C2125 HO4 30 0.181 0.230 0.205 - 1C2125 HO2 31 0.441 0.679 0.205 - 1C2125 HO1 32 0.344 0.568 0.595 - 1C2125 OH3 33 0.101 0.122 0.499 - 1C2125 OH4 34 0.163 0.228 0.301 - 1C2125 OH2 35 0.424 0.677 0.301 - 1C2125 OH1 36 0.362 0.570 0.499 - 1C2125 AO4 37 0.260 0.101 0.400 - 1C2125 FEO3 38 0.004 0.249 0.400 - 1C2125 AO1 39 0.265 0.698 0.400 - 1C2125 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2125.itp b/package/ClayCode/data/data/UCS/CD21/C2125.itp deleted file mode 100644 index 38bc83cc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2125.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2125 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2125 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2125 OB44 2 -1.049983 16.000000 - 3 ob 1 C2125 OB77 3 -1.049983 16.000000 - 4 ob 1 C2125 OB88 4 -1.049983 16.000000 - 5 ob 1 C2125 OB55 5 -1.049983 16.000000 - 6 ob 1 C2125 OB66 6 -1.049983 16.000000 - 7 obts 1 C2125 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2125 OB22 8 -1.049983 16.000000 - 9 obts 1 C2125 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2125 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2125 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2125 OB85 12 -1.049983 16.000000 - 13 ob 1 C2125 OB78 13 -1.049983 16.000000 - 14 ob 1 C2125 OB58 14 -1.049983 16.000000 - 15 ob 1 C2125 OB67 15 -1.049983 16.000000 - 16 ob 1 C2125 OB56 16 -1.049983 16.000000 - 17 ob 1 C2125 OB76 17 -1.049983 16.000000 - 18 obts 1 C2125 OBT12 18 -1.168783 16.000000 - 19 obts 1 C2125 OBT23 19 -1.168783 16.000000 - 20 obts 1 C2125 OBT21 20 -1.168783 16.000000 - 21 at 1 C2125 AT1 21 1.575000 26.980000 - 22 st 1 C2125 ST4 22 2.100000 28.090000 - 23 st 1 C2125 ST7 23 2.100000 28.090000 - 24 st 1 C2125 ST8 24 2.100000 28.090000 - 25 st 1 C2125 ST5 25 2.100000 28.090000 - 26 st 1 C2125 ST6 26 2.100000 28.090000 - 27 fet 1 C2125 FET3 27 1.575000 55.850000 - 28 st 1 C2125 ST2 28 2.100000 28.090000 - 29 ho 1 C2125 HO3 29 0.425000 1.008000 - 30 ho 1 C2125 HO4 30 0.425000 1.008000 - 31 ho 1 C2125 HO2 31 0.425000 1.008000 - 32 ho 1 C2125 HO1 32 0.425000 1.008000 - 33 oh 1 C2125 OH3 33 -0.949985 16.000000 - 34 oh 1 C2125 OH4 34 -0.949985 16.000000 - 35 oh 1 C2125 OH2 35 -0.949985 16.000000 - 36 oh 1 C2125 OH1 36 -0.949985 16.000000 - 37 ao 1 C2125 AO4 37 1.575000 26.980000 - 38 feo 1 C2125 FEO3 38 1.575000 55.850000 - 39 ao 1 C2125 AO1 39 1.575000 26.980000 - 40 ao 1 C2125 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2126.gro b/package/ClayCode/data/data/UCS/CD21/C2126.gro deleted file mode 100644 index 37fff6f1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2126.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2126 - 40 - 1C2126OBT11 1 0.317 0.847 0.506 - 1C2126 OB44 2 -0.155 0.225 0.507 - 1C2126 OB77 3 -0.053 0.400 0.294 - 1C2126 OB88 4 -0.097 0.125 0.294 - 1C2126 OB55 5 0.202 0.848 0.294 - 1C2126 OB66 6 0.164 0.574 0.294 - 1C2126OBT33 7 0.062 0.399 0.506 - 1C2126 OB22 8 0.106 0.673 0.507 - 1C2126OBT34 9 -0.031 0.293 0.730 - 1C2126OBT14 10 0.316 0.988 0.729 - 1C2126OBT43 11 0.229 0.342 0.706 - 1C2126 OB85 12 -0.221 0.057 0.070 - 1C2126 OB78 13 -0.052 0.259 0.071 - 1C2126 OB58 14 0.035 0.008 0.095 - 1C2126 OB67 15 0.040 0.505 0.070 - 1C2126 OB56 16 0.209 0.707 0.071 - 1C2126 OB76 17 0.296 0.457 0.095 - 1C2126OBT12 18 0.229 0.742 0.730 - 1C2126OBT23 19 0.061 0.539 0.729 - 1C2126OBT21 20 0.490 0.790 0.706 - 1C2126 AT1 21 0.336 0.840 0.668 - 1C2126 ST4 22 -0.170 0.238 0.669 - 1C2126 ST7 23 -0.072 0.407 0.132 - 1C2126 ST8 24 -0.082 0.112 0.131 - 1C2126 ST5 25 0.183 0.856 0.132 - 1C2126 ST6 26 0.179 0.561 0.131 - 1C2126 FET3 27 0.081 0.391 0.668 - 1C2126 ST2 28 0.091 0.686 0.669 - 1C2126 HO3 29 0.084 0.120 0.595 - 1C2126 HO4 30 0.181 0.230 0.205 - 1C2126 HO2 31 0.441 0.679 0.205 - 1C2126 HO1 32 0.344 0.568 0.595 - 1C2126 OH3 33 0.101 0.122 0.499 - 1C2126 OH4 34 0.163 0.228 0.301 - 1C2126 OH2 35 0.424 0.677 0.301 - 1C2126 OH1 36 0.362 0.570 0.499 - 1C2126 AO4 37 0.260 0.101 0.400 - 1C2126 AO3 38 0.004 0.249 0.400 - 1C2126 FEO1 39 0.265 0.698 0.400 - 1C2126 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2126.itp b/package/ClayCode/data/data/UCS/CD21/C2126.itp deleted file mode 100644 index 19dab5ee..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2126.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2126 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2126 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2126 OB44 2 -1.049983 16.000000 - 3 ob 1 C2126 OB77 3 -1.049983 16.000000 - 4 ob 1 C2126 OB88 4 -1.049983 16.000000 - 5 ob 1 C2126 OB55 5 -1.049983 16.000000 - 6 ob 1 C2126 OB66 6 -1.049983 16.000000 - 7 obts 1 C2126 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2126 OB22 8 -1.049983 16.000000 - 9 obts 1 C2126 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2126 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2126 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2126 OB85 12 -1.049983 16.000000 - 13 ob 1 C2126 OB78 13 -1.049983 16.000000 - 14 ob 1 C2126 OB58 14 -1.049983 16.000000 - 15 ob 1 C2126 OB67 15 -1.049983 16.000000 - 16 ob 1 C2126 OB56 16 -1.049983 16.000000 - 17 ob 1 C2126 OB76 17 -1.049983 16.000000 - 18 obts 1 C2126 OBT12 18 -1.168783 16.000000 - 19 obts 1 C2126 OBT23 19 -1.168783 16.000000 - 20 obts 1 C2126 OBT21 20 -1.168783 16.000000 - 21 at 1 C2126 AT1 21 1.575000 26.980000 - 22 st 1 C2126 ST4 22 2.100000 28.090000 - 23 st 1 C2126 ST7 23 2.100000 28.090000 - 24 st 1 C2126 ST8 24 2.100000 28.090000 - 25 st 1 C2126 ST5 25 2.100000 28.090000 - 26 st 1 C2126 ST6 26 2.100000 28.090000 - 27 fet 1 C2126 FET3 27 1.575000 55.850000 - 28 st 1 C2126 ST2 28 2.100000 28.090000 - 29 ho 1 C2126 HO3 29 0.425000 1.008000 - 30 ho 1 C2126 HO4 30 0.425000 1.008000 - 31 ho 1 C2126 HO2 31 0.425000 1.008000 - 32 ho 1 C2126 HO1 32 0.425000 1.008000 - 33 oh 1 C2126 OH3 33 -0.949985 16.000000 - 34 oh 1 C2126 OH4 34 -0.949985 16.000000 - 35 oh 1 C2126 OH2 35 -0.949985 16.000000 - 36 oh 1 C2126 OH1 36 -0.949985 16.000000 - 37 ao 1 C2126 AO4 37 1.575000 26.980000 - 38 ao 1 C2126 AO3 38 1.575000 26.980000 - 39 feo 1 C2126 FEO1 39 1.575000 55.850000 - 40 ao 1 C2126 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2127.gro b/package/ClayCode/data/data/UCS/CD21/C2127.gro deleted file mode 100644 index 12908e89..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2127.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2127 - 40 - 1C2127OBT11 1 0.317 0.847 0.506 - 1C2127OBO44 2 -0.155 0.225 0.507 - 1C2127OBO77 3 -0.053 0.400 0.294 - 1C2127OBO88 4 -0.097 0.125 0.294 - 1C2127 OB55 5 0.202 0.848 0.294 - 1C2127 OB66 6 0.164 0.574 0.294 - 1C2127OBT33 7 0.062 0.399 0.506 - 1C2127 OB22 8 0.106 0.673 0.507 - 1C2127OBT34 9 -0.031 0.293 0.730 - 1C2127OBT14 10 0.316 0.988 0.729 - 1C2127OBT43 11 0.229 0.342 0.706 - 1C2127 OB85 12 -0.221 0.057 0.070 - 1C2127 OB78 13 -0.052 0.259 0.071 - 1C2127 OB58 14 0.035 0.008 0.095 - 1C2127 OB67 15 0.040 0.505 0.070 - 1C2127 OB56 16 0.209 0.707 0.071 - 1C2127 OB76 17 0.296 0.457 0.095 - 1C2127OBT12 18 0.229 0.742 0.730 - 1C2127OBT23 19 0.061 0.539 0.729 - 1C2127OBT21 20 0.490 0.790 0.706 - 1C2127 AT1 21 0.336 0.840 0.668 - 1C2127 ST4 22 -0.170 0.238 0.669 - 1C2127 ST7 23 -0.072 0.407 0.132 - 1C2127 ST8 24 -0.082 0.112 0.131 - 1C2127 ST5 25 0.183 0.856 0.132 - 1C2127 ST6 26 0.179 0.561 0.131 - 1C2127 FET3 27 0.081 0.391 0.668 - 1C2127 ST2 28 0.091 0.686 0.669 - 1C2127 HO3 29 0.084 0.120 0.595 - 1C2127 HO4 30 0.181 0.230 0.205 - 1C2127 HO2 31 0.441 0.679 0.205 - 1C2127 HO1 32 0.344 0.568 0.595 - 1C2127 OHS3 33 0.101 0.122 0.499 - 1C2127 OHS4 34 0.163 0.228 0.301 - 1C2127 OH2 35 0.424 0.677 0.301 - 1C2127 OH1 36 0.362 0.570 0.499 - 1C2127 AO4 37 0.260 0.101 0.400 - 1C2127 FE23 38 0.004 0.249 0.400 - 1C2127 AO1 39 0.265 0.698 0.400 - 1C2127 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2127.itp b/package/ClayCode/data/data/UCS/CD21/C2127.itp deleted file mode 100644 index 6c652399..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2127.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2127 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2127 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2127 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2127 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2127 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2127 OB55 5 -1.055442 16.000000 - 6 ob 1 C2127 OB66 6 -1.055442 16.000000 - 7 obts 1 C2127 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2127 OB22 8 -1.055442 16.000000 - 9 obts 1 C2127 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2127 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2127 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2127 OB85 12 -1.055442 16.000000 - 13 ob 1 C2127 OB78 13 -1.055442 16.000000 - 14 ob 1 C2127 OB58 14 -1.055442 16.000000 - 15 ob 1 C2127 OB67 15 -1.055442 16.000000 - 16 ob 1 C2127 OB56 16 -1.055442 16.000000 - 17 ob 1 C2127 OB76 17 -1.055442 16.000000 - 18 obts 1 C2127 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2127 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2127 OBT21 20 -1.174242 16.000000 - 21 at 1 C2127 AT1 21 1.575000 26.980000 - 22 st 1 C2127 ST4 22 2.100000 28.090000 - 23 st 1 C2127 ST7 23 2.100000 28.090000 - 24 st 1 C2127 ST8 24 2.100000 28.090000 - 25 st 1 C2127 ST5 25 2.100000 28.090000 - 26 st 1 C2127 ST6 26 2.100000 28.090000 - 27 fet 1 C2127 FET3 27 1.575000 55.850000 - 28 st 1 C2127 ST2 28 2.100000 28.090000 - 29 ho 1 C2127 HO3 29 0.425000 1.008000 - 30 ho 1 C2127 HO4 30 0.425000 1.008000 - 31 ho 1 C2127 HO2 31 0.425000 1.008000 - 32 ho 1 C2127 HO1 32 0.425000 1.008000 - 33 ohs 1 C2127 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2127 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2127 OH2 35 -0.955440 16.000000 - 36 oh 1 C2127 OH1 36 -0.955440 16.000000 - 37 ao 1 C2127 AO4 37 1.575000 26.980000 - 38 fe2 1 C2127 FE23 38 1.360000 55.850000 - 39 ao 1 C2127 AO1 39 1.575000 26.980000 - 40 ao 1 C2127 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2128.gro b/package/ClayCode/data/data/UCS/CD21/C2128.gro deleted file mode 100644 index 2b32d883..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2128.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2128 - 40 - 1C2128OBT11 1 0.317 0.847 0.506 - 1C2128 OB44 2 -0.155 0.225 0.507 - 1C2128 OB77 3 -0.053 0.400 0.294 - 1C2128 OB88 4 -0.097 0.125 0.294 - 1C2128OBO55 5 0.202 0.848 0.294 - 1C2128OBO66 6 0.164 0.574 0.294 - 1C2128OBT33 7 0.062 0.399 0.506 - 1C2128OBO22 8 0.106 0.673 0.507 - 1C2128OBT34 9 -0.031 0.293 0.730 - 1C2128OBT14 10 0.316 0.988 0.729 - 1C2128OBT43 11 0.229 0.342 0.706 - 1C2128 OB85 12 -0.221 0.057 0.070 - 1C2128 OB78 13 -0.052 0.259 0.071 - 1C2128 OB58 14 0.035 0.008 0.095 - 1C2128 OB67 15 0.040 0.505 0.070 - 1C2128 OB56 16 0.209 0.707 0.071 - 1C2128 OB76 17 0.296 0.457 0.095 - 1C2128OBT12 18 0.229 0.742 0.730 - 1C2128OBT23 19 0.061 0.539 0.729 - 1C2128OBT21 20 0.490 0.790 0.706 - 1C2128 AT1 21 0.336 0.840 0.668 - 1C2128 ST4 22 -0.170 0.238 0.669 - 1C2128 ST7 23 -0.072 0.407 0.132 - 1C2128 ST8 24 -0.082 0.112 0.131 - 1C2128 ST5 25 0.183 0.856 0.132 - 1C2128 ST6 26 0.179 0.561 0.131 - 1C2128 FET3 27 0.081 0.391 0.668 - 1C2128 ST2 28 0.091 0.686 0.669 - 1C2128 HO3 29 0.084 0.120 0.595 - 1C2128 HO4 30 0.181 0.230 0.205 - 1C2128 HO2 31 0.441 0.679 0.205 - 1C2128 HO1 32 0.344 0.568 0.595 - 1C2128 OH3 33 0.101 0.122 0.499 - 1C2128 OH4 34 0.163 0.228 0.301 - 1C2128 OHS2 35 0.424 0.677 0.301 - 1C2128 OHS1 36 0.362 0.570 0.499 - 1C2128 AO4 37 0.260 0.101 0.400 - 1C2128 AO3 38 0.004 0.249 0.400 - 1C2128 FE21 39 0.265 0.698 0.400 - 1C2128 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2128.itp b/package/ClayCode/data/data/UCS/CD21/C2128.itp deleted file mode 100644 index defa1b5e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2128.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2128 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2128 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2128 OB44 2 -1.055442 16.000000 - 3 ob 1 C2128 OB77 3 -1.055442 16.000000 - 4 ob 1 C2128 OB88 4 -1.055442 16.000000 - 5 obos 1 C2128 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2128 OBO66 6 -1.186242 16.000000 - 7 obts 1 C2128 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2128 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2128 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2128 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2128 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2128 OB85 12 -1.055442 16.000000 - 13 ob 1 C2128 OB78 13 -1.055442 16.000000 - 14 ob 1 C2128 OB58 14 -1.055442 16.000000 - 15 ob 1 C2128 OB67 15 -1.055442 16.000000 - 16 ob 1 C2128 OB56 16 -1.055442 16.000000 - 17 ob 1 C2128 OB76 17 -1.055442 16.000000 - 18 obts 1 C2128 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2128 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2128 OBT21 20 -1.174242 16.000000 - 21 at 1 C2128 AT1 21 1.575000 26.980000 - 22 st 1 C2128 ST4 22 2.100000 28.090000 - 23 st 1 C2128 ST7 23 2.100000 28.090000 - 24 st 1 C2128 ST8 24 2.100000 28.090000 - 25 st 1 C2128 ST5 25 2.100000 28.090000 - 26 st 1 C2128 ST6 26 2.100000 28.090000 - 27 fet 1 C2128 FET3 27 1.575000 55.850000 - 28 st 1 C2128 ST2 28 2.100000 28.090000 - 29 ho 1 C2128 HO3 29 0.425000 1.008000 - 30 ho 1 C2128 HO4 30 0.425000 1.008000 - 31 ho 1 C2128 HO2 31 0.425000 1.008000 - 32 ho 1 C2128 HO1 32 0.425000 1.008000 - 33 oh 1 C2128 OH3 33 -0.955440 16.000000 - 34 oh 1 C2128 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2128 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2128 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2128 AO4 37 1.575000 26.980000 - 38 ao 1 C2128 AO3 38 1.575000 26.980000 - 39 fe2 1 C2128 FE21 39 1.360000 55.850000 - 40 ao 1 C2128 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2129.gro b/package/ClayCode/data/data/UCS/CD21/C2129.gro deleted file mode 100644 index fb40d96e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2129.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2129 - 40 - 1C2129OBT11 1 0.317 0.847 0.506 - 1C2129OBO44 2 -0.155 0.225 0.507 - 1C2129OBO77 3 -0.053 0.400 0.294 - 1C2129OBO88 4 -0.097 0.125 0.294 - 1C2129 OB55 5 0.202 0.848 0.294 - 1C2129 OB66 6 0.164 0.574 0.294 - 1C2129OBT33 7 0.062 0.399 0.506 - 1C2129 OB22 8 0.106 0.673 0.507 - 1C2129OBT34 9 -0.031 0.293 0.730 - 1C2129OBT14 10 0.316 0.988 0.729 - 1C2129OBT43 11 0.229 0.342 0.706 - 1C2129 OB85 12 -0.221 0.057 0.070 - 1C2129 OB78 13 -0.052 0.259 0.071 - 1C2129 OB58 14 0.035 0.008 0.095 - 1C2129 OB67 15 0.040 0.505 0.070 - 1C2129 OB56 16 0.209 0.707 0.071 - 1C2129 OB76 17 0.296 0.457 0.095 - 1C2129OBT12 18 0.229 0.742 0.730 - 1C2129OBT23 19 0.061 0.539 0.729 - 1C2129OBT21 20 0.490 0.790 0.706 - 1C2129 AT1 21 0.336 0.840 0.668 - 1C2129 ST4 22 -0.170 0.238 0.669 - 1C2129 ST7 23 -0.072 0.407 0.132 - 1C2129 ST8 24 -0.082 0.112 0.131 - 1C2129 ST5 25 0.183 0.856 0.132 - 1C2129 ST6 26 0.179 0.561 0.131 - 1C2129 FET3 27 0.081 0.391 0.668 - 1C2129 ST2 28 0.091 0.686 0.669 - 1C2129 HO3 29 0.084 0.120 0.595 - 1C2129 HO4 30 0.181 0.230 0.205 - 1C2129 HO2 31 0.441 0.679 0.205 - 1C2129 HO1 32 0.344 0.568 0.595 - 1C2129 OHS3 33 0.101 0.122 0.499 - 1C2129 OHS4 34 0.163 0.228 0.301 - 1C2129 OH2 35 0.424 0.677 0.301 - 1C2129 OH1 36 0.362 0.570 0.499 - 1C2129 AO4 37 0.260 0.101 0.400 - 1C2129 MGO3 38 0.004 0.249 0.400 - 1C2129 AO1 39 0.265 0.698 0.400 - 1C2129 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2129.itp b/package/ClayCode/data/data/UCS/CD21/C2129.itp deleted file mode 100644 index 3ba4e91c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2129.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2129 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2129 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2129 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2129 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2129 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2129 OB55 5 -1.055442 16.000000 - 6 ob 1 C2129 OB66 6 -1.055442 16.000000 - 7 obts 1 C2129 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2129 OB22 8 -1.055442 16.000000 - 9 obts 1 C2129 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2129 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2129 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2129 OB85 12 -1.055442 16.000000 - 13 ob 1 C2129 OB78 13 -1.055442 16.000000 - 14 ob 1 C2129 OB58 14 -1.055442 16.000000 - 15 ob 1 C2129 OB67 15 -1.055442 16.000000 - 16 ob 1 C2129 OB56 16 -1.055442 16.000000 - 17 ob 1 C2129 OB76 17 -1.055442 16.000000 - 18 obts 1 C2129 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2129 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2129 OBT21 20 -1.174242 16.000000 - 21 at 1 C2129 AT1 21 1.575000 26.980000 - 22 st 1 C2129 ST4 22 2.100000 28.090000 - 23 st 1 C2129 ST7 23 2.100000 28.090000 - 24 st 1 C2129 ST8 24 2.100000 28.090000 - 25 st 1 C2129 ST5 25 2.100000 28.090000 - 26 st 1 C2129 ST6 26 2.100000 28.090000 - 27 fet 1 C2129 FET3 27 1.575000 55.850000 - 28 st 1 C2129 ST2 28 2.100000 28.090000 - 29 ho 1 C2129 HO3 29 0.425000 1.008000 - 30 ho 1 C2129 HO4 30 0.425000 1.008000 - 31 ho 1 C2129 HO2 31 0.425000 1.008000 - 32 ho 1 C2129 HO1 32 0.425000 1.008000 - 33 ohs 1 C2129 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2129 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2129 OH2 35 -0.955440 16.000000 - 36 oh 1 C2129 OH1 36 -0.955440 16.000000 - 37 ao 1 C2129 AO4 37 1.575000 26.980000 - 38 mgo 1 C2129 MGO3 38 1.360000 24.310000 - 39 ao 1 C2129 AO1 39 1.575000 26.980000 - 40 ao 1 C2129 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2129.top b/package/ClayCode/data/data/UCS/CD21/C2129.top deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/data/data/UCS/CD21/C2130.gro b/package/ClayCode/data/data/UCS/CD21/C2130.gro deleted file mode 100644 index 3a1f7907..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2130.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2130 - 40 - 1C2130OBT11 1 0.317 0.847 0.506 - 1C2130 OB44 2 -0.155 0.225 0.507 - 1C2130 OB77 3 -0.053 0.400 0.294 - 1C2130 OB88 4 -0.097 0.125 0.294 - 1C2130OBO55 5 0.202 0.848 0.294 - 1C2130OBO66 6 0.164 0.574 0.294 - 1C2130OBT33 7 0.062 0.399 0.506 - 1C2130OBO22 8 0.106 0.673 0.507 - 1C2130OBT34 9 -0.031 0.293 0.730 - 1C2130OBT14 10 0.316 0.988 0.729 - 1C2130OBT43 11 0.229 0.342 0.706 - 1C2130 OB85 12 -0.221 0.057 0.070 - 1C2130 OB78 13 -0.052 0.259 0.071 - 1C2130 OB58 14 0.035 0.008 0.095 - 1C2130 OB67 15 0.040 0.505 0.070 - 1C2130 OB56 16 0.209 0.707 0.071 - 1C2130 OB76 17 0.296 0.457 0.095 - 1C2130OBT12 18 0.229 0.742 0.730 - 1C2130OBT23 19 0.061 0.539 0.729 - 1C2130OBT21 20 0.490 0.790 0.706 - 1C2130 AT1 21 0.336 0.840 0.668 - 1C2130 ST4 22 -0.170 0.238 0.669 - 1C2130 ST7 23 -0.072 0.407 0.132 - 1C2130 ST8 24 -0.082 0.112 0.131 - 1C2130 ST5 25 0.183 0.856 0.132 - 1C2130 ST6 26 0.179 0.561 0.131 - 1C2130 FET3 27 0.081 0.391 0.668 - 1C2130 ST2 28 0.091 0.686 0.669 - 1C2130 HO3 29 0.084 0.120 0.595 - 1C2130 HO4 30 0.181 0.230 0.205 - 1C2130 HO2 31 0.441 0.679 0.205 - 1C2130 HO1 32 0.344 0.568 0.595 - 1C2130 OH3 33 0.101 0.122 0.499 - 1C2130 OH4 34 0.163 0.228 0.301 - 1C2130 OHS2 35 0.424 0.677 0.301 - 1C2130 OHS1 36 0.362 0.570 0.499 - 1C2130 AO4 37 0.260 0.101 0.400 - 1C2130 AO3 38 0.004 0.249 0.400 - 1C2130 MGO1 39 0.265 0.698 0.400 - 1C2130 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2130.itp b/package/ClayCode/data/data/UCS/CD21/C2130.itp deleted file mode 100644 index ad5f96fd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2130.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2130 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2130 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2130 OB44 2 -1.055442 16.000000 - 3 ob 1 C2130 OB77 3 -1.055442 16.000000 - 4 ob 1 C2130 OB88 4 -1.055442 16.000000 - 5 obos 1 C2130 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2130 OBO66 6 -1.186242 16.000000 - 7 obts 1 C2130 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2130 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2130 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2130 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2130 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2130 OB85 12 -1.055442 16.000000 - 13 ob 1 C2130 OB78 13 -1.055442 16.000000 - 14 ob 1 C2130 OB58 14 -1.055442 16.000000 - 15 ob 1 C2130 OB67 15 -1.055442 16.000000 - 16 ob 1 C2130 OB56 16 -1.055442 16.000000 - 17 ob 1 C2130 OB76 17 -1.055442 16.000000 - 18 obts 1 C2130 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2130 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2130 OBT21 20 -1.174242 16.000000 - 21 at 1 C2130 AT1 21 1.575000 26.980000 - 22 st 1 C2130 ST4 22 2.100000 28.090000 - 23 st 1 C2130 ST7 23 2.100000 28.090000 - 24 st 1 C2130 ST8 24 2.100000 28.090000 - 25 st 1 C2130 ST5 25 2.100000 28.090000 - 26 st 1 C2130 ST6 26 2.100000 28.090000 - 27 fet 1 C2130 FET3 27 1.575000 55.850000 - 28 st 1 C2130 ST2 28 2.100000 28.090000 - 29 ho 1 C2130 HO3 29 0.425000 1.008000 - 30 ho 1 C2130 HO4 30 0.425000 1.008000 - 31 ho 1 C2130 HO2 31 0.425000 1.008000 - 32 ho 1 C2130 HO1 32 0.425000 1.008000 - 33 oh 1 C2130 OH3 33 -0.955440 16.000000 - 34 oh 1 C2130 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2130 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2130 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2130 AO4 37 1.575000 26.980000 - 38 ao 1 C2130 AO3 38 1.575000 26.980000 - 39 mgo 1 C2130 MGO1 39 1.360000 24.310000 - 40 ao 1 C2130 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2131.gro b/package/ClayCode/data/data/UCS/CD21/C2131.gro deleted file mode 100644 index 90ccd04b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2131.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2131 - 40 - 1C2131OBT11 1 0.317 0.847 0.506 - 1C2131 OB44 2 -0.155 0.225 0.507 - 1C2131 OB77 3 -0.053 0.400 0.294 - 1C2131OBT88 4 -0.097 0.125 0.294 - 1C2131 OB55 5 0.202 0.848 0.294 - 1C2131OBT66 6 0.164 0.574 0.294 - 1C2131 OB33 7 0.062 0.399 0.506 - 1C2131 OB22 8 0.106 0.673 0.507 - 1C2131 OB34 9 -0.031 0.293 0.730 - 1C2131OBT14 10 0.316 0.988 0.729 - 1C2131 OB43 11 0.229 0.342 0.706 - 1C2131OBT85 12 -0.221 0.057 0.070 - 1C2131OBT78 13 -0.052 0.259 0.071 - 1C2131OBT58 14 0.035 0.008 0.095 - 1C2131OBT67 15 0.040 0.505 0.070 - 1C2131OBT56 16 0.209 0.707 0.071 - 1C2131OBT76 17 0.296 0.457 0.095 - 1C2131OBT12 18 0.229 0.742 0.730 - 1C2131 OB23 19 0.061 0.539 0.729 - 1C2131OBT21 20 0.490 0.790 0.706 - 1C2131 AT1 21 0.336 0.840 0.668 - 1C2131 ST4 22 -0.170 0.238 0.669 - 1C2131 ST7 23 -0.072 0.407 0.132 - 1C2131 FET8 24 -0.082 0.112 0.131 - 1C2131 ST5 25 0.183 0.856 0.132 - 1C2131 FET6 26 0.179 0.561 0.131 - 1C2131 ST3 27 0.081 0.391 0.668 - 1C2131 ST2 28 0.091 0.686 0.669 - 1C2131 HO3 29 0.084 0.120 0.595 - 1C2131 HO4 30 0.181 0.230 0.205 - 1C2131 HO2 31 0.441 0.679 0.205 - 1C2131 HO1 32 0.344 0.568 0.595 - 1C2131 OH3 33 0.101 0.122 0.499 - 1C2131 OH4 34 0.163 0.228 0.301 - 1C2131 OH2 35 0.424 0.677 0.301 - 1C2131 OH1 36 0.362 0.570 0.499 - 1C2131 AO4 37 0.260 0.101 0.400 - 1C2131 AO3 38 0.004 0.249 0.400 - 1C2131 AO1 39 0.265 0.698 0.400 - 1C2131 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2131.itp b/package/ClayCode/data/data/UCS/CD21/C2131.itp deleted file mode 100644 index 8a4a79e5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2131.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2131 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2131 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2131 OB44 2 -1.049975 16.000000 - 3 ob 1 C2131 OB77 3 -1.049975 16.000000 - 4 obts 1 C2131 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2131 OB55 5 -1.049975 16.000000 - 6 obts 1 C2131 OBT66 6 -1.168775 16.000000 - 7 ob 1 C2131 OB33 7 -1.049975 16.000000 - 8 ob 1 C2131 OB22 8 -1.049975 16.000000 - 9 ob 1 C2131 OB34 9 -1.049975 16.000000 - 10 obts 1 C2131 OBT14 10 -1.168775 16.000000 - 11 ob 1 C2131 OB43 11 -1.049975 16.000000 - 12 obts 1 C2131 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2131 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2131 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2131 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2131 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2131 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2131 OBT12 18 -1.168775 16.000000 - 19 ob 1 C2131 OB23 19 -1.049975 16.000000 - 20 obts 1 C2131 OBT21 20 -1.168775 16.000000 - 21 at 1 C2131 AT1 21 1.575000 26.980000 - 22 st 1 C2131 ST4 22 2.100000 28.090000 - 23 st 1 C2131 ST7 23 2.100000 28.090000 - 24 fet 1 C2131 FET8 24 1.575000 55.850000 - 25 st 1 C2131 ST5 25 2.100000 28.090000 - 26 fet 1 C2131 FET6 26 1.575000 55.850000 - 27 st 1 C2131 ST3 27 2.100000 28.090000 - 28 st 1 C2131 ST2 28 2.100000 28.090000 - 29 ho 1 C2131 HO3 29 0.425000 1.008000 - 30 ho 1 C2131 HO4 30 0.425000 1.008000 - 31 ho 1 C2131 HO2 31 0.425000 1.008000 - 32 ho 1 C2131 HO1 32 0.425000 1.008000 - 33 oh 1 C2131 OH3 33 -0.949975 16.000000 - 34 oh 1 C2131 OH4 34 -0.949975 16.000000 - 35 oh 1 C2131 OH2 35 -0.949975 16.000000 - 36 oh 1 C2131 OH1 36 -0.949975 16.000000 - 37 ao 1 C2131 AO4 37 1.575000 26.980000 - 38 ao 1 C2131 AO3 38 1.575000 26.980000 - 39 ao 1 C2131 AO1 39 1.575000 26.980000 - 40 ao 1 C2131 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2132.gro b/package/ClayCode/data/data/UCS/CD21/C2132.gro deleted file mode 100644 index 89330489..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2132.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2132 - 40 - 1C2132OBT11 1 0.317 0.847 0.506 - 1C2132 OB44 2 -0.155 0.225 0.507 - 1C2132 OB77 3 -0.053 0.400 0.294 - 1C2132OBT88 4 -0.097 0.125 0.294 - 1C2132 OB55 5 0.202 0.848 0.294 - 1C2132 OB66 6 0.164 0.574 0.294 - 1C2132 OB33 7 0.062 0.399 0.506 - 1C2132 OB22 8 0.106 0.673 0.507 - 1C2132 OB34 9 -0.031 0.293 0.730 - 1C2132OBT14 10 0.316 0.988 0.729 - 1C2132 OB43 11 0.229 0.342 0.706 - 1C2132OBT85 12 -0.221 0.057 0.070 - 1C2132OBT78 13 -0.052 0.259 0.071 - 1C2132OBT58 14 0.035 0.008 0.095 - 1C2132 OB67 15 0.040 0.505 0.070 - 1C2132 OB56 16 0.209 0.707 0.071 - 1C2132 OB76 17 0.296 0.457 0.095 - 1C2132OBT12 18 0.229 0.742 0.730 - 1C2132 OB23 19 0.061 0.539 0.729 - 1C2132OBT21 20 0.490 0.790 0.706 - 1C2132 AT1 21 0.336 0.840 0.668 - 1C2132 ST4 22 -0.170 0.238 0.669 - 1C2132 ST7 23 -0.072 0.407 0.132 - 1C2132 FET8 24 -0.082 0.112 0.131 - 1C2132 ST5 25 0.183 0.856 0.132 - 1C2132 ST6 26 0.179 0.561 0.131 - 1C2132 ST3 27 0.081 0.391 0.668 - 1C2132 ST2 28 0.091 0.686 0.669 - 1C2132 HO3 29 0.084 0.120 0.595 - 1C2132 HO4 30 0.181 0.230 0.205 - 1C2132 HO2 31 0.441 0.679 0.205 - 1C2132 HO1 32 0.344 0.568 0.595 - 1C2132 OH3 33 0.101 0.122 0.499 - 1C2132 OH4 34 0.163 0.228 0.301 - 1C2132 OH2 35 0.424 0.677 0.301 - 1C2132 OH1 36 0.362 0.570 0.499 - 1C2132 AO4 37 0.260 0.101 0.400 - 1C2132 FEO3 38 0.004 0.249 0.400 - 1C2132 AO1 39 0.265 0.698 0.400 - 1C2132 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2132.itp b/package/ClayCode/data/data/UCS/CD21/C2132.itp deleted file mode 100644 index 7b73b4d9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2132.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2132 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2132 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2132 OB44 2 -1.049983 16.000000 - 3 ob 1 C2132 OB77 3 -1.049983 16.000000 - 4 obts 1 C2132 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2132 OB55 5 -1.049983 16.000000 - 6 ob 1 C2132 OB66 6 -1.049983 16.000000 - 7 ob 1 C2132 OB33 7 -1.049983 16.000000 - 8 ob 1 C2132 OB22 8 -1.049983 16.000000 - 9 ob 1 C2132 OB34 9 -1.049983 16.000000 - 10 obts 1 C2132 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2132 OB43 11 -1.049983 16.000000 - 12 obts 1 C2132 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2132 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2132 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2132 OB67 15 -1.049983 16.000000 - 16 ob 1 C2132 OB56 16 -1.049983 16.000000 - 17 ob 1 C2132 OB76 17 -1.049983 16.000000 - 18 obts 1 C2132 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2132 OB23 19 -1.049983 16.000000 - 20 obts 1 C2132 OBT21 20 -1.168783 16.000000 - 21 at 1 C2132 AT1 21 1.575000 26.980000 - 22 st 1 C2132 ST4 22 2.100000 28.090000 - 23 st 1 C2132 ST7 23 2.100000 28.090000 - 24 fet 1 C2132 FET8 24 1.575000 55.850000 - 25 st 1 C2132 ST5 25 2.100000 28.090000 - 26 st 1 C2132 ST6 26 2.100000 28.090000 - 27 st 1 C2132 ST3 27 2.100000 28.090000 - 28 st 1 C2132 ST2 28 2.100000 28.090000 - 29 ho 1 C2132 HO3 29 0.425000 1.008000 - 30 ho 1 C2132 HO4 30 0.425000 1.008000 - 31 ho 1 C2132 HO2 31 0.425000 1.008000 - 32 ho 1 C2132 HO1 32 0.425000 1.008000 - 33 oh 1 C2132 OH3 33 -0.949985 16.000000 - 34 oh 1 C2132 OH4 34 -0.949985 16.000000 - 35 oh 1 C2132 OH2 35 -0.949985 16.000000 - 36 oh 1 C2132 OH1 36 -0.949985 16.000000 - 37 ao 1 C2132 AO4 37 1.575000 26.980000 - 38 feo 1 C2132 FEO3 38 1.575000 55.850000 - 39 ao 1 C2132 AO1 39 1.575000 26.980000 - 40 ao 1 C2132 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2133.gro b/package/ClayCode/data/data/UCS/CD21/C2133.gro deleted file mode 100644 index c3ff2364..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2133.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2133 - 40 - 1C2133OBT11 1 0.317 0.847 0.506 - 1C2133 OB44 2 -0.155 0.225 0.507 - 1C2133 OB77 3 -0.053 0.400 0.294 - 1C2133OBT88 4 -0.097 0.125 0.294 - 1C2133 OB55 5 0.202 0.848 0.294 - 1C2133 OB66 6 0.164 0.574 0.294 - 1C2133 OB33 7 0.062 0.399 0.506 - 1C2133 OB22 8 0.106 0.673 0.507 - 1C2133 OB34 9 -0.031 0.293 0.730 - 1C2133OBT14 10 0.316 0.988 0.729 - 1C2133 OB43 11 0.229 0.342 0.706 - 1C2133OBT85 12 -0.221 0.057 0.070 - 1C2133OBT78 13 -0.052 0.259 0.071 - 1C2133OBT58 14 0.035 0.008 0.095 - 1C2133 OB67 15 0.040 0.505 0.070 - 1C2133 OB56 16 0.209 0.707 0.071 - 1C2133 OB76 17 0.296 0.457 0.095 - 1C2133OBT12 18 0.229 0.742 0.730 - 1C2133 OB23 19 0.061 0.539 0.729 - 1C2133OBT21 20 0.490 0.790 0.706 - 1C2133 AT1 21 0.336 0.840 0.668 - 1C2133 ST4 22 -0.170 0.238 0.669 - 1C2133 ST7 23 -0.072 0.407 0.132 - 1C2133 FET8 24 -0.082 0.112 0.131 - 1C2133 ST5 25 0.183 0.856 0.132 - 1C2133 ST6 26 0.179 0.561 0.131 - 1C2133 ST3 27 0.081 0.391 0.668 - 1C2133 ST2 28 0.091 0.686 0.669 - 1C2133 HO3 29 0.084 0.120 0.595 - 1C2133 HO4 30 0.181 0.230 0.205 - 1C2133 HO2 31 0.441 0.679 0.205 - 1C2133 HO1 32 0.344 0.568 0.595 - 1C2133 OH3 33 0.101 0.122 0.499 - 1C2133 OH4 34 0.163 0.228 0.301 - 1C2133 OH2 35 0.424 0.677 0.301 - 1C2133 OH1 36 0.362 0.570 0.499 - 1C2133 AO4 37 0.260 0.101 0.400 - 1C2133 AO3 38 0.004 0.249 0.400 - 1C2133 FEO1 39 0.265 0.698 0.400 - 1C2133 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2133.itp b/package/ClayCode/data/data/UCS/CD21/C2133.itp deleted file mode 100644 index b5f73058..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2133.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2133 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2133 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2133 OB44 2 -1.049983 16.000000 - 3 ob 1 C2133 OB77 3 -1.049983 16.000000 - 4 obts 1 C2133 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2133 OB55 5 -1.049983 16.000000 - 6 ob 1 C2133 OB66 6 -1.049983 16.000000 - 7 ob 1 C2133 OB33 7 -1.049983 16.000000 - 8 ob 1 C2133 OB22 8 -1.049983 16.000000 - 9 ob 1 C2133 OB34 9 -1.049983 16.000000 - 10 obts 1 C2133 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2133 OB43 11 -1.049983 16.000000 - 12 obts 1 C2133 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2133 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2133 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2133 OB67 15 -1.049983 16.000000 - 16 ob 1 C2133 OB56 16 -1.049983 16.000000 - 17 ob 1 C2133 OB76 17 -1.049983 16.000000 - 18 obts 1 C2133 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2133 OB23 19 -1.049983 16.000000 - 20 obts 1 C2133 OBT21 20 -1.168783 16.000000 - 21 at 1 C2133 AT1 21 1.575000 26.980000 - 22 st 1 C2133 ST4 22 2.100000 28.090000 - 23 st 1 C2133 ST7 23 2.100000 28.090000 - 24 fet 1 C2133 FET8 24 1.575000 55.850000 - 25 st 1 C2133 ST5 25 2.100000 28.090000 - 26 st 1 C2133 ST6 26 2.100000 28.090000 - 27 st 1 C2133 ST3 27 2.100000 28.090000 - 28 st 1 C2133 ST2 28 2.100000 28.090000 - 29 ho 1 C2133 HO3 29 0.425000 1.008000 - 30 ho 1 C2133 HO4 30 0.425000 1.008000 - 31 ho 1 C2133 HO2 31 0.425000 1.008000 - 32 ho 1 C2133 HO1 32 0.425000 1.008000 - 33 oh 1 C2133 OH3 33 -0.949985 16.000000 - 34 oh 1 C2133 OH4 34 -0.949985 16.000000 - 35 oh 1 C2133 OH2 35 -0.949985 16.000000 - 36 oh 1 C2133 OH1 36 -0.949985 16.000000 - 37 ao 1 C2133 AO4 37 1.575000 26.980000 - 38 ao 1 C2133 AO3 38 1.575000 26.980000 - 39 feo 1 C2133 FEO1 39 1.575000 55.850000 - 40 ao 1 C2133 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2134.gro b/package/ClayCode/data/data/UCS/CD21/C2134.gro deleted file mode 100644 index 9aaaa9d6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2134.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2134 - 40 - 1C2134OBT11 1 0.317 0.847 0.506 - 1C2134OBO44 2 -0.155 0.225 0.507 - 1C2134OBO77 3 -0.053 0.400 0.294 - 1C2134OBT88 4 -0.097 0.125 0.294 - 1C2134 OB55 5 0.202 0.848 0.294 - 1C2134 OB66 6 0.164 0.574 0.294 - 1C2134OBO33 7 0.062 0.399 0.506 - 1C2134 OB22 8 0.106 0.673 0.507 - 1C2134 OB34 9 -0.031 0.293 0.730 - 1C2134OBT14 10 0.316 0.988 0.729 - 1C2134 OB43 11 0.229 0.342 0.706 - 1C2134OBT85 12 -0.221 0.057 0.070 - 1C2134OBT78 13 -0.052 0.259 0.071 - 1C2134OBT58 14 0.035 0.008 0.095 - 1C2134 OB67 15 0.040 0.505 0.070 - 1C2134 OB56 16 0.209 0.707 0.071 - 1C2134 OB76 17 0.296 0.457 0.095 - 1C2134OBT12 18 0.229 0.742 0.730 - 1C2134 OB23 19 0.061 0.539 0.729 - 1C2134OBT21 20 0.490 0.790 0.706 - 1C2134 AT1 21 0.336 0.840 0.668 - 1C2134 ST4 22 -0.170 0.238 0.669 - 1C2134 ST7 23 -0.072 0.407 0.132 - 1C2134 FET8 24 -0.082 0.112 0.131 - 1C2134 ST5 25 0.183 0.856 0.132 - 1C2134 ST6 26 0.179 0.561 0.131 - 1C2134 ST3 27 0.081 0.391 0.668 - 1C2134 ST2 28 0.091 0.686 0.669 - 1C2134 HO3 29 0.084 0.120 0.595 - 1C2134 HO4 30 0.181 0.230 0.205 - 1C2134 HO2 31 0.441 0.679 0.205 - 1C2134 HO1 32 0.344 0.568 0.595 - 1C2134 OHS3 33 0.101 0.122 0.499 - 1C2134 OHS4 34 0.163 0.228 0.301 - 1C2134 OH2 35 0.424 0.677 0.301 - 1C2134 OH1 36 0.362 0.570 0.499 - 1C2134 AO4 37 0.260 0.101 0.400 - 1C2134 FE23 38 0.004 0.249 0.400 - 1C2134 AO1 39 0.265 0.698 0.400 - 1C2134 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2134.itp b/package/ClayCode/data/data/UCS/CD21/C2134.itp deleted file mode 100644 index c36f2461..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2134.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2134 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2134 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2134 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2134 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2134 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2134 OB55 5 -1.055442 16.000000 - 6 ob 1 C2134 OB66 6 -1.055442 16.000000 - 7 obos 1 C2134 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2134 OB22 8 -1.055442 16.000000 - 9 ob 1 C2134 OB34 9 -1.055442 16.000000 - 10 obts 1 C2134 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2134 OB43 11 -1.055442 16.000000 - 12 obts 1 C2134 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2134 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2134 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2134 OB67 15 -1.055442 16.000000 - 16 ob 1 C2134 OB56 16 -1.055442 16.000000 - 17 ob 1 C2134 OB76 17 -1.055442 16.000000 - 18 obts 1 C2134 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2134 OB23 19 -1.055442 16.000000 - 20 obts 1 C2134 OBT21 20 -1.174242 16.000000 - 21 at 1 C2134 AT1 21 1.575000 26.980000 - 22 st 1 C2134 ST4 22 2.100000 28.090000 - 23 st 1 C2134 ST7 23 2.100000 28.090000 - 24 fet 1 C2134 FET8 24 1.575000 55.850000 - 25 st 1 C2134 ST5 25 2.100000 28.090000 - 26 st 1 C2134 ST6 26 2.100000 28.090000 - 27 st 1 C2134 ST3 27 2.100000 28.090000 - 28 st 1 C2134 ST2 28 2.100000 28.090000 - 29 ho 1 C2134 HO3 29 0.425000 1.008000 - 30 ho 1 C2134 HO4 30 0.425000 1.008000 - 31 ho 1 C2134 HO2 31 0.425000 1.008000 - 32 ho 1 C2134 HO1 32 0.425000 1.008000 - 33 ohs 1 C2134 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2134 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2134 OH2 35 -0.955440 16.000000 - 36 oh 1 C2134 OH1 36 -0.955440 16.000000 - 37 ao 1 C2134 AO4 37 1.575000 26.980000 - 38 fe2 1 C2134 FE23 38 1.360000 55.850000 - 39 ao 1 C2134 AO1 39 1.575000 26.980000 - 40 ao 1 C2134 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2135.gro b/package/ClayCode/data/data/UCS/CD21/C2135.gro deleted file mode 100644 index ee3476fe..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2135.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2135 - 40 - 1C2135OBT11 1 0.317 0.847 0.506 - 1C2135 OB44 2 -0.155 0.225 0.507 - 1C2135 OB77 3 -0.053 0.400 0.294 - 1C2135OBT88 4 -0.097 0.125 0.294 - 1C2135OBO55 5 0.202 0.848 0.294 - 1C2135OBO66 6 0.164 0.574 0.294 - 1C2135 OB33 7 0.062 0.399 0.506 - 1C2135OBO22 8 0.106 0.673 0.507 - 1C2135 OB34 9 -0.031 0.293 0.730 - 1C2135OBT14 10 0.316 0.988 0.729 - 1C2135 OB43 11 0.229 0.342 0.706 - 1C2135OBT85 12 -0.221 0.057 0.070 - 1C2135OBT78 13 -0.052 0.259 0.071 - 1C2135OBT58 14 0.035 0.008 0.095 - 1C2135 OB67 15 0.040 0.505 0.070 - 1C2135 OB56 16 0.209 0.707 0.071 - 1C2135 OB76 17 0.296 0.457 0.095 - 1C2135OBT12 18 0.229 0.742 0.730 - 1C2135 OB23 19 0.061 0.539 0.729 - 1C2135OBT21 20 0.490 0.790 0.706 - 1C2135 AT1 21 0.336 0.840 0.668 - 1C2135 ST4 22 -0.170 0.238 0.669 - 1C2135 ST7 23 -0.072 0.407 0.132 - 1C2135 FET8 24 -0.082 0.112 0.131 - 1C2135 ST5 25 0.183 0.856 0.132 - 1C2135 ST6 26 0.179 0.561 0.131 - 1C2135 ST3 27 0.081 0.391 0.668 - 1C2135 ST2 28 0.091 0.686 0.669 - 1C2135 HO3 29 0.084 0.120 0.595 - 1C2135 HO4 30 0.181 0.230 0.205 - 1C2135 HO2 31 0.441 0.679 0.205 - 1C2135 HO1 32 0.344 0.568 0.595 - 1C2135 OH3 33 0.101 0.122 0.499 - 1C2135 OH4 34 0.163 0.228 0.301 - 1C2135 OHS2 35 0.424 0.677 0.301 - 1C2135 OHS1 36 0.362 0.570 0.499 - 1C2135 AO4 37 0.260 0.101 0.400 - 1C2135 AO3 38 0.004 0.249 0.400 - 1C2135 FE21 39 0.265 0.698 0.400 - 1C2135 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2135.itp b/package/ClayCode/data/data/UCS/CD21/C2135.itp deleted file mode 100644 index 2ac6d6c8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2135.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2135 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2135 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2135 OB44 2 -1.055442 16.000000 - 3 ob 1 C2135 OB77 3 -1.055442 16.000000 - 4 obts 1 C2135 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2135 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2135 OBO66 6 -1.186242 16.000000 - 7 ob 1 C2135 OB33 7 -1.055442 16.000000 - 8 obos 1 C2135 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2135 OB34 9 -1.055442 16.000000 - 10 obts 1 C2135 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2135 OB43 11 -1.055442 16.000000 - 12 obts 1 C2135 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2135 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2135 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2135 OB67 15 -1.055442 16.000000 - 16 ob 1 C2135 OB56 16 -1.055442 16.000000 - 17 ob 1 C2135 OB76 17 -1.055442 16.000000 - 18 obts 1 C2135 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2135 OB23 19 -1.055442 16.000000 - 20 obts 1 C2135 OBT21 20 -1.174242 16.000000 - 21 at 1 C2135 AT1 21 1.575000 26.980000 - 22 st 1 C2135 ST4 22 2.100000 28.090000 - 23 st 1 C2135 ST7 23 2.100000 28.090000 - 24 fet 1 C2135 FET8 24 1.575000 55.850000 - 25 st 1 C2135 ST5 25 2.100000 28.090000 - 26 st 1 C2135 ST6 26 2.100000 28.090000 - 27 st 1 C2135 ST3 27 2.100000 28.090000 - 28 st 1 C2135 ST2 28 2.100000 28.090000 - 29 ho 1 C2135 HO3 29 0.425000 1.008000 - 30 ho 1 C2135 HO4 30 0.425000 1.008000 - 31 ho 1 C2135 HO2 31 0.425000 1.008000 - 32 ho 1 C2135 HO1 32 0.425000 1.008000 - 33 oh 1 C2135 OH3 33 -0.955440 16.000000 - 34 oh 1 C2135 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2135 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2135 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2135 AO4 37 1.575000 26.980000 - 38 ao 1 C2135 AO3 38 1.575000 26.980000 - 39 fe2 1 C2135 FE21 39 1.360000 55.850000 - 40 ao 1 C2135 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2136.gro b/package/ClayCode/data/data/UCS/CD21/C2136.gro deleted file mode 100644 index a872489d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2136.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2136 - 40 - 1C2136OBT11 1 0.317 0.847 0.506 - 1C2136OBO44 2 -0.155 0.225 0.507 - 1C2136OBO77 3 -0.053 0.400 0.294 - 1C2136OBT88 4 -0.097 0.125 0.294 - 1C2136 OB55 5 0.202 0.848 0.294 - 1C2136 OB66 6 0.164 0.574 0.294 - 1C2136OBO33 7 0.062 0.399 0.506 - 1C2136 OB22 8 0.106 0.673 0.507 - 1C2136 OB34 9 -0.031 0.293 0.730 - 1C2136OBT14 10 0.316 0.988 0.729 - 1C2136 OB43 11 0.229 0.342 0.706 - 1C2136OBT85 12 -0.221 0.057 0.070 - 1C2136OBT78 13 -0.052 0.259 0.071 - 1C2136OBT58 14 0.035 0.008 0.095 - 1C2136 OB67 15 0.040 0.505 0.070 - 1C2136 OB56 16 0.209 0.707 0.071 - 1C2136 OB76 17 0.296 0.457 0.095 - 1C2136OBT12 18 0.229 0.742 0.730 - 1C2136 OB23 19 0.061 0.539 0.729 - 1C2136OBT21 20 0.490 0.790 0.706 - 1C2136 AT1 21 0.336 0.840 0.668 - 1C2136 ST4 22 -0.170 0.238 0.669 - 1C2136 ST7 23 -0.072 0.407 0.132 - 1C2136 FET8 24 -0.082 0.112 0.131 - 1C2136 ST5 25 0.183 0.856 0.132 - 1C2136 ST6 26 0.179 0.561 0.131 - 1C2136 ST3 27 0.081 0.391 0.668 - 1C2136 ST2 28 0.091 0.686 0.669 - 1C2136 HO3 29 0.084 0.120 0.595 - 1C2136 HO4 30 0.181 0.230 0.205 - 1C2136 HO2 31 0.441 0.679 0.205 - 1C2136 HO1 32 0.344 0.568 0.595 - 1C2136 OHS3 33 0.101 0.122 0.499 - 1C2136 OHS4 34 0.163 0.228 0.301 - 1C2136 OH2 35 0.424 0.677 0.301 - 1C2136 OH1 36 0.362 0.570 0.499 - 1C2136 AO4 37 0.260 0.101 0.400 - 1C2136 MGO3 38 0.004 0.249 0.400 - 1C2136 AO1 39 0.265 0.698 0.400 - 1C2136 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2136.itp b/package/ClayCode/data/data/UCS/CD21/C2136.itp deleted file mode 100644 index f674f0b1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2136.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2136 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2136 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2136 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2136 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2136 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2136 OB55 5 -1.055442 16.000000 - 6 ob 1 C2136 OB66 6 -1.055442 16.000000 - 7 obos 1 C2136 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2136 OB22 8 -1.055442 16.000000 - 9 ob 1 C2136 OB34 9 -1.055442 16.000000 - 10 obts 1 C2136 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2136 OB43 11 -1.055442 16.000000 - 12 obts 1 C2136 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2136 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2136 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2136 OB67 15 -1.055442 16.000000 - 16 ob 1 C2136 OB56 16 -1.055442 16.000000 - 17 ob 1 C2136 OB76 17 -1.055442 16.000000 - 18 obts 1 C2136 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2136 OB23 19 -1.055442 16.000000 - 20 obts 1 C2136 OBT21 20 -1.174242 16.000000 - 21 at 1 C2136 AT1 21 1.575000 26.980000 - 22 st 1 C2136 ST4 22 2.100000 28.090000 - 23 st 1 C2136 ST7 23 2.100000 28.090000 - 24 fet 1 C2136 FET8 24 1.575000 55.850000 - 25 st 1 C2136 ST5 25 2.100000 28.090000 - 26 st 1 C2136 ST6 26 2.100000 28.090000 - 27 st 1 C2136 ST3 27 2.100000 28.090000 - 28 st 1 C2136 ST2 28 2.100000 28.090000 - 29 ho 1 C2136 HO3 29 0.425000 1.008000 - 30 ho 1 C2136 HO4 30 0.425000 1.008000 - 31 ho 1 C2136 HO2 31 0.425000 1.008000 - 32 ho 1 C2136 HO1 32 0.425000 1.008000 - 33 ohs 1 C2136 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2136 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2136 OH2 35 -0.955440 16.000000 - 36 oh 1 C2136 OH1 36 -0.955440 16.000000 - 37 ao 1 C2136 AO4 37 1.575000 26.980000 - 38 mgo 1 C2136 MGO3 38 1.360000 24.310000 - 39 ao 1 C2136 AO1 39 1.575000 26.980000 - 40 ao 1 C2136 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2137.gro b/package/ClayCode/data/data/UCS/CD21/C2137.gro deleted file mode 100644 index c94d6b02..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2137.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2137 - 40 - 1C2137OBT11 1 0.317 0.847 0.506 - 1C2137 OB44 2 -0.155 0.225 0.507 - 1C2137 OB77 3 -0.053 0.400 0.294 - 1C2137OBT88 4 -0.097 0.125 0.294 - 1C2137OBO55 5 0.202 0.848 0.294 - 1C2137OBO66 6 0.164 0.574 0.294 - 1C2137 OB33 7 0.062 0.399 0.506 - 1C2137OBO22 8 0.106 0.673 0.507 - 1C2137 OB34 9 -0.031 0.293 0.730 - 1C2137OBT14 10 0.316 0.988 0.729 - 1C2137 OB43 11 0.229 0.342 0.706 - 1C2137OBT85 12 -0.221 0.057 0.070 - 1C2137OBT78 13 -0.052 0.259 0.071 - 1C2137OBT58 14 0.035 0.008 0.095 - 1C2137 OB67 15 0.040 0.505 0.070 - 1C2137 OB56 16 0.209 0.707 0.071 - 1C2137 OB76 17 0.296 0.457 0.095 - 1C2137OBT12 18 0.229 0.742 0.730 - 1C2137 OB23 19 0.061 0.539 0.729 - 1C2137OBT21 20 0.490 0.790 0.706 - 1C2137 AT1 21 0.336 0.840 0.668 - 1C2137 ST4 22 -0.170 0.238 0.669 - 1C2137 ST7 23 -0.072 0.407 0.132 - 1C2137 FET8 24 -0.082 0.112 0.131 - 1C2137 ST5 25 0.183 0.856 0.132 - 1C2137 ST6 26 0.179 0.561 0.131 - 1C2137 ST3 27 0.081 0.391 0.668 - 1C2137 ST2 28 0.091 0.686 0.669 - 1C2137 HO3 29 0.084 0.120 0.595 - 1C2137 HO4 30 0.181 0.230 0.205 - 1C2137 HO2 31 0.441 0.679 0.205 - 1C2137 HO1 32 0.344 0.568 0.595 - 1C2137 OH3 33 0.101 0.122 0.499 - 1C2137 OH4 34 0.163 0.228 0.301 - 1C2137 OHS2 35 0.424 0.677 0.301 - 1C2137 OHS1 36 0.362 0.570 0.499 - 1C2137 AO4 37 0.260 0.101 0.400 - 1C2137 AO3 38 0.004 0.249 0.400 - 1C2137 MGO1 39 0.265 0.698 0.400 - 1C2137 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2137.itp b/package/ClayCode/data/data/UCS/CD21/C2137.itp deleted file mode 100644 index 7e011a25..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2137.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2137 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2137 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2137 OB44 2 -1.055442 16.000000 - 3 ob 1 C2137 OB77 3 -1.055442 16.000000 - 4 obts 1 C2137 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2137 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2137 OBO66 6 -1.186242 16.000000 - 7 ob 1 C2137 OB33 7 -1.055442 16.000000 - 8 obos 1 C2137 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2137 OB34 9 -1.055442 16.000000 - 10 obts 1 C2137 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2137 OB43 11 -1.055442 16.000000 - 12 obts 1 C2137 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2137 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2137 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2137 OB67 15 -1.055442 16.000000 - 16 ob 1 C2137 OB56 16 -1.055442 16.000000 - 17 ob 1 C2137 OB76 17 -1.055442 16.000000 - 18 obts 1 C2137 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2137 OB23 19 -1.055442 16.000000 - 20 obts 1 C2137 OBT21 20 -1.174242 16.000000 - 21 at 1 C2137 AT1 21 1.575000 26.980000 - 22 st 1 C2137 ST4 22 2.100000 28.090000 - 23 st 1 C2137 ST7 23 2.100000 28.090000 - 24 fet 1 C2137 FET8 24 1.575000 55.850000 - 25 st 1 C2137 ST5 25 2.100000 28.090000 - 26 st 1 C2137 ST6 26 2.100000 28.090000 - 27 st 1 C2137 ST3 27 2.100000 28.090000 - 28 st 1 C2137 ST2 28 2.100000 28.090000 - 29 ho 1 C2137 HO3 29 0.425000 1.008000 - 30 ho 1 C2137 HO4 30 0.425000 1.008000 - 31 ho 1 C2137 HO2 31 0.425000 1.008000 - 32 ho 1 C2137 HO1 32 0.425000 1.008000 - 33 oh 1 C2137 OH3 33 -0.955440 16.000000 - 34 oh 1 C2137 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2137 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2137 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2137 AO4 37 1.575000 26.980000 - 38 ao 1 C2137 AO3 38 1.575000 26.980000 - 39 mgo 1 C2137 MGO1 39 1.360000 24.310000 - 40 ao 1 C2137 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2138.gro b/package/ClayCode/data/data/UCS/CD21/C2138.gro deleted file mode 100644 index d5851f00..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2138.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2138 - 40 - 1C2138OBT11 1 0.317 0.847 0.506 - 1C2138 OB44 2 -0.155 0.225 0.507 - 1C2138 OB77 3 -0.053 0.400 0.294 - 1C2138 OB88 4 -0.097 0.125 0.294 - 1C2138 OB55 5 0.202 0.848 0.294 - 1C2138OBT66 6 0.164 0.574 0.294 - 1C2138 OB33 7 0.062 0.399 0.506 - 1C2138 OB22 8 0.106 0.673 0.507 - 1C2138 OB34 9 -0.031 0.293 0.730 - 1C2138OBT14 10 0.316 0.988 0.729 - 1C2138 OB43 11 0.229 0.342 0.706 - 1C2138 OB85 12 -0.221 0.057 0.070 - 1C2138 OB78 13 -0.052 0.259 0.071 - 1C2138 OB58 14 0.035 0.008 0.095 - 1C2138OBT67 15 0.040 0.505 0.070 - 1C2138OBT56 16 0.209 0.707 0.071 - 1C2138OBT76 17 0.296 0.457 0.095 - 1C2138OBT12 18 0.229 0.742 0.730 - 1C2138 OB23 19 0.061 0.539 0.729 - 1C2138OBT21 20 0.490 0.790 0.706 - 1C2138 AT1 21 0.336 0.840 0.668 - 1C2138 ST4 22 -0.170 0.238 0.669 - 1C2138 ST7 23 -0.072 0.407 0.132 - 1C2138 ST8 24 -0.082 0.112 0.131 - 1C2138 ST5 25 0.183 0.856 0.132 - 1C2138 FET6 26 0.179 0.561 0.131 - 1C2138 ST3 27 0.081 0.391 0.668 - 1C2138 ST2 28 0.091 0.686 0.669 - 1C2138 HO3 29 0.084 0.120 0.595 - 1C2138 HO4 30 0.181 0.230 0.205 - 1C2138 HO2 31 0.441 0.679 0.205 - 1C2138 HO1 32 0.344 0.568 0.595 - 1C2138 OH3 33 0.101 0.122 0.499 - 1C2138 OH4 34 0.163 0.228 0.301 - 1C2138 OH2 35 0.424 0.677 0.301 - 1C2138 OH1 36 0.362 0.570 0.499 - 1C2138 AO4 37 0.260 0.101 0.400 - 1C2138 FEO3 38 0.004 0.249 0.400 - 1C2138 AO1 39 0.265 0.698 0.400 - 1C2138 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2138.itp b/package/ClayCode/data/data/UCS/CD21/C2138.itp deleted file mode 100644 index f699f4ea..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2138.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2138 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2138 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2138 OB44 2 -1.049983 16.000000 - 3 ob 1 C2138 OB77 3 -1.049983 16.000000 - 4 ob 1 C2138 OB88 4 -1.049983 16.000000 - 5 ob 1 C2138 OB55 5 -1.049983 16.000000 - 6 obts 1 C2138 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2138 OB33 7 -1.049983 16.000000 - 8 ob 1 C2138 OB22 8 -1.049983 16.000000 - 9 ob 1 C2138 OB34 9 -1.049983 16.000000 - 10 obts 1 C2138 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2138 OB43 11 -1.049983 16.000000 - 12 ob 1 C2138 OB85 12 -1.049983 16.000000 - 13 ob 1 C2138 OB78 13 -1.049983 16.000000 - 14 ob 1 C2138 OB58 14 -1.049983 16.000000 - 15 obts 1 C2138 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2138 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2138 OBT76 17 -1.168783 16.000000 - 18 obts 1 C2138 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2138 OB23 19 -1.049983 16.000000 - 20 obts 1 C2138 OBT21 20 -1.168783 16.000000 - 21 at 1 C2138 AT1 21 1.575000 26.980000 - 22 st 1 C2138 ST4 22 2.100000 28.090000 - 23 st 1 C2138 ST7 23 2.100000 28.090000 - 24 st 1 C2138 ST8 24 2.100000 28.090000 - 25 st 1 C2138 ST5 25 2.100000 28.090000 - 26 fet 1 C2138 FET6 26 1.575000 55.850000 - 27 st 1 C2138 ST3 27 2.100000 28.090000 - 28 st 1 C2138 ST2 28 2.100000 28.090000 - 29 ho 1 C2138 HO3 29 0.425000 1.008000 - 30 ho 1 C2138 HO4 30 0.425000 1.008000 - 31 ho 1 C2138 HO2 31 0.425000 1.008000 - 32 ho 1 C2138 HO1 32 0.425000 1.008000 - 33 oh 1 C2138 OH3 33 -0.949985 16.000000 - 34 oh 1 C2138 OH4 34 -0.949985 16.000000 - 35 oh 1 C2138 OH2 35 -0.949985 16.000000 - 36 oh 1 C2138 OH1 36 -0.949985 16.000000 - 37 ao 1 C2138 AO4 37 1.575000 26.980000 - 38 feo 1 C2138 FEO3 38 1.575000 55.850000 - 39 ao 1 C2138 AO1 39 1.575000 26.980000 - 40 ao 1 C2138 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2139.gro b/package/ClayCode/data/data/UCS/CD21/C2139.gro deleted file mode 100644 index c1f75a3f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2139.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2139 - 40 - 1C2139OBT11 1 0.317 0.847 0.506 - 1C2139 OB44 2 -0.155 0.225 0.507 - 1C2139 OB77 3 -0.053 0.400 0.294 - 1C2139 OB88 4 -0.097 0.125 0.294 - 1C2139 OB55 5 0.202 0.848 0.294 - 1C2139OBT66 6 0.164 0.574 0.294 - 1C2139 OB33 7 0.062 0.399 0.506 - 1C2139 OB22 8 0.106 0.673 0.507 - 1C2139 OB34 9 -0.031 0.293 0.730 - 1C2139OBT14 10 0.316 0.988 0.729 - 1C2139 OB43 11 0.229 0.342 0.706 - 1C2139 OB85 12 -0.221 0.057 0.070 - 1C2139 OB78 13 -0.052 0.259 0.071 - 1C2139 OB58 14 0.035 0.008 0.095 - 1C2139OBT67 15 0.040 0.505 0.070 - 1C2139OBT56 16 0.209 0.707 0.071 - 1C2139OBT76 17 0.296 0.457 0.095 - 1C2139OBT12 18 0.229 0.742 0.730 - 1C2139 OB23 19 0.061 0.539 0.729 - 1C2139OBT21 20 0.490 0.790 0.706 - 1C2139 AT1 21 0.336 0.840 0.668 - 1C2139 ST4 22 -0.170 0.238 0.669 - 1C2139 ST7 23 -0.072 0.407 0.132 - 1C2139 ST8 24 -0.082 0.112 0.131 - 1C2139 ST5 25 0.183 0.856 0.132 - 1C2139 FET6 26 0.179 0.561 0.131 - 1C2139 ST3 27 0.081 0.391 0.668 - 1C2139 ST2 28 0.091 0.686 0.669 - 1C2139 HO3 29 0.084 0.120 0.595 - 1C2139 HO4 30 0.181 0.230 0.205 - 1C2139 HO2 31 0.441 0.679 0.205 - 1C2139 HO1 32 0.344 0.568 0.595 - 1C2139 OH3 33 0.101 0.122 0.499 - 1C2139 OH4 34 0.163 0.228 0.301 - 1C2139 OH2 35 0.424 0.677 0.301 - 1C2139 OH1 36 0.362 0.570 0.499 - 1C2139 AO4 37 0.260 0.101 0.400 - 1C2139 AO3 38 0.004 0.249 0.400 - 1C2139 FEO1 39 0.265 0.698 0.400 - 1C2139 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2139.itp b/package/ClayCode/data/data/UCS/CD21/C2139.itp deleted file mode 100644 index f908d5cb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2139.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2139 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2139 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2139 OB44 2 -1.049983 16.000000 - 3 ob 1 C2139 OB77 3 -1.049983 16.000000 - 4 ob 1 C2139 OB88 4 -1.049983 16.000000 - 5 ob 1 C2139 OB55 5 -1.049983 16.000000 - 6 obts 1 C2139 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2139 OB33 7 -1.049983 16.000000 - 8 ob 1 C2139 OB22 8 -1.049983 16.000000 - 9 ob 1 C2139 OB34 9 -1.049983 16.000000 - 10 obts 1 C2139 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2139 OB43 11 -1.049983 16.000000 - 12 ob 1 C2139 OB85 12 -1.049983 16.000000 - 13 ob 1 C2139 OB78 13 -1.049983 16.000000 - 14 ob 1 C2139 OB58 14 -1.049983 16.000000 - 15 obts 1 C2139 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2139 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2139 OBT76 17 -1.168783 16.000000 - 18 obts 1 C2139 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2139 OB23 19 -1.049983 16.000000 - 20 obts 1 C2139 OBT21 20 -1.168783 16.000000 - 21 at 1 C2139 AT1 21 1.575000 26.980000 - 22 st 1 C2139 ST4 22 2.100000 28.090000 - 23 st 1 C2139 ST7 23 2.100000 28.090000 - 24 st 1 C2139 ST8 24 2.100000 28.090000 - 25 st 1 C2139 ST5 25 2.100000 28.090000 - 26 fet 1 C2139 FET6 26 1.575000 55.850000 - 27 st 1 C2139 ST3 27 2.100000 28.090000 - 28 st 1 C2139 ST2 28 2.100000 28.090000 - 29 ho 1 C2139 HO3 29 0.425000 1.008000 - 30 ho 1 C2139 HO4 30 0.425000 1.008000 - 31 ho 1 C2139 HO2 31 0.425000 1.008000 - 32 ho 1 C2139 HO1 32 0.425000 1.008000 - 33 oh 1 C2139 OH3 33 -0.949985 16.000000 - 34 oh 1 C2139 OH4 34 -0.949985 16.000000 - 35 oh 1 C2139 OH2 35 -0.949985 16.000000 - 36 oh 1 C2139 OH1 36 -0.949985 16.000000 - 37 ao 1 C2139 AO4 37 1.575000 26.980000 - 38 ao 1 C2139 AO3 38 1.575000 26.980000 - 39 feo 1 C2139 FEO1 39 1.575000 55.850000 - 40 ao 1 C2139 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2140.gro b/package/ClayCode/data/data/UCS/CD21/C2140.gro deleted file mode 100644 index c889d9d9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2140.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2140 - 40 - 1C2140OBT11 1 0.317 0.847 0.506 - 1C2140OBO44 2 -0.155 0.225 0.507 - 1C2140OBO77 3 -0.053 0.400 0.294 - 1C2140OBO88 4 -0.097 0.125 0.294 - 1C2140 OB55 5 0.202 0.848 0.294 - 1C2140OBT66 6 0.164 0.574 0.294 - 1C2140OBO33 7 0.062 0.399 0.506 - 1C2140 OB22 8 0.106 0.673 0.507 - 1C2140 OB34 9 -0.031 0.293 0.730 - 1C2140OBT14 10 0.316 0.988 0.729 - 1C2140 OB43 11 0.229 0.342 0.706 - 1C2140 OB85 12 -0.221 0.057 0.070 - 1C2140 OB78 13 -0.052 0.259 0.071 - 1C2140 OB58 14 0.035 0.008 0.095 - 1C2140OBT67 15 0.040 0.505 0.070 - 1C2140OBT56 16 0.209 0.707 0.071 - 1C2140OBT76 17 0.296 0.457 0.095 - 1C2140OBT12 18 0.229 0.742 0.730 - 1C2140 OB23 19 0.061 0.539 0.729 - 1C2140OBT21 20 0.490 0.790 0.706 - 1C2140 AT1 21 0.336 0.840 0.668 - 1C2140 ST4 22 -0.170 0.238 0.669 - 1C2140 ST7 23 -0.072 0.407 0.132 - 1C2140 ST8 24 -0.082 0.112 0.131 - 1C2140 ST5 25 0.183 0.856 0.132 - 1C2140 FET6 26 0.179 0.561 0.131 - 1C2140 ST3 27 0.081 0.391 0.668 - 1C2140 ST2 28 0.091 0.686 0.669 - 1C2140 HO3 29 0.084 0.120 0.595 - 1C2140 HO4 30 0.181 0.230 0.205 - 1C2140 HO2 31 0.441 0.679 0.205 - 1C2140 HO1 32 0.344 0.568 0.595 - 1C2140 OHS3 33 0.101 0.122 0.499 - 1C2140 OHS4 34 0.163 0.228 0.301 - 1C2140 OH2 35 0.424 0.677 0.301 - 1C2140 OH1 36 0.362 0.570 0.499 - 1C2140 AO4 37 0.260 0.101 0.400 - 1C2140 FE23 38 0.004 0.249 0.400 - 1C2140 AO1 39 0.265 0.698 0.400 - 1C2140 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2140.itp b/package/ClayCode/data/data/UCS/CD21/C2140.itp deleted file mode 100644 index c6677072..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2140.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2140 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2140 OBT11 1 -1.168792 16.000000 - 2 obos 1 C2140 OBO44 2 -1.180792 16.000000 - 3 obos 1 C2140 OBO77 3 -1.180792 16.000000 - 4 obos 1 C2140 OBO88 4 -1.180792 16.000000 - 5 ob 1 C2140 OB55 5 -1.049992 16.000000 - 6 obts 1 C2140 OBT66 6 -1.168792 16.000000 - 7 obos 1 C2140 OBO33 7 -1.180792 16.000000 - 8 ob 1 C2140 OB22 8 -1.049992 16.000000 - 9 ob 1 C2140 OB34 9 -1.049992 16.000000 - 10 obts 1 C2140 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2140 OB43 11 -1.049992 16.000000 - 12 ob 1 C2140 OB85 12 -1.049992 16.000000 - 13 ob 1 C2140 OB78 13 -1.049992 16.000000 - 14 ob 1 C2140 OB58 14 -1.049992 16.000000 - 15 obts 1 C2140 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2140 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2140 OBT76 17 -1.168792 16.000000 - 18 obts 1 C2140 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2140 OB23 19 -1.049992 16.000000 - 20 obts 1 C2140 OBT21 20 -1.168792 16.000000 - 21 at 1 C2140 AT1 21 1.575000 26.980000 - 22 st 1 C2140 ST4 22 2.100000 28.090000 - 23 st 1 C2140 ST7 23 2.100000 28.090000 - 24 st 1 C2140 ST8 24 2.100000 28.090000 - 25 st 1 C2140 ST5 25 2.100000 28.090000 - 26 fet 1 C2140 FET6 26 1.575000 55.850000 - 27 st 1 C2140 ST3 27 2.100000 28.090000 - 28 st 1 C2140 ST2 28 2.100000 28.090000 - 29 ho 1 C2140 HO3 29 0.425000 1.008000 - 30 ho 1 C2140 HO4 30 0.425000 1.008000 - 31 ho 1 C2140 HO2 31 0.425000 1.008000 - 32 ho 1 C2140 HO1 32 0.425000 1.008000 - 33 ohs 1 C2140 OHS3 33 -1.080790 16.000000 - 34 ohs 1 C2140 OHS4 34 -1.080790 16.000000 - 35 oh 1 C2140 OH2 35 -0.949990 16.000000 - 36 oh 1 C2140 OH1 36 -0.949990 16.000000 - 37 ao 1 C2140 AO4 37 1.575000 26.980000 - 38 fe2 1 C2140 FE23 38 1.360000 55.850000 - 39 ao 1 C2140 AO1 39 1.575000 26.980000 - 40 ao 1 C2140 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2141.gro b/package/ClayCode/data/data/UCS/CD21/C2141.gro deleted file mode 100644 index 4e346181..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2141.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2141 - 40 - 1C2141OBT11 1 0.317 0.847 0.506 - 1C2141 OB44 2 -0.155 0.225 0.507 - 1C2141 OB77 3 -0.053 0.400 0.294 - 1C2141 OB88 4 -0.097 0.125 0.294 - 1C2141OBO55 5 0.202 0.848 0.294 - 1C2141OBT66 6 0.164 0.574 0.294 - 1C2141 OB33 7 0.062 0.399 0.506 - 1C2141OBO22 8 0.106 0.673 0.507 - 1C2141 OB34 9 -0.031 0.293 0.730 - 1C2141OBT14 10 0.316 0.988 0.729 - 1C2141 OB43 11 0.229 0.342 0.706 - 1C2141 OB85 12 -0.221 0.057 0.070 - 1C2141 OB78 13 -0.052 0.259 0.071 - 1C2141 OB58 14 0.035 0.008 0.095 - 1C2141OBT67 15 0.040 0.505 0.070 - 1C2141OBT56 16 0.209 0.707 0.071 - 1C2141OBT76 17 0.296 0.457 0.095 - 1C2141OBT12 18 0.229 0.742 0.730 - 1C2141 OB23 19 0.061 0.539 0.729 - 1C2141OBT21 20 0.490 0.790 0.706 - 1C2141 AT1 21 0.336 0.840 0.668 - 1C2141 ST4 22 -0.170 0.238 0.669 - 1C2141 ST7 23 -0.072 0.407 0.132 - 1C2141 ST8 24 -0.082 0.112 0.131 - 1C2141 ST5 25 0.183 0.856 0.132 - 1C2141 FET6 26 0.179 0.561 0.131 - 1C2141 ST3 27 0.081 0.391 0.668 - 1C2141 ST2 28 0.091 0.686 0.669 - 1C2141 HO3 29 0.084 0.120 0.595 - 1C2141 HO4 30 0.181 0.230 0.205 - 1C2141 HO2 31 0.441 0.679 0.205 - 1C2141 HO1 32 0.344 0.568 0.595 - 1C2141 OH3 33 0.101 0.122 0.499 - 1C2141 OH4 34 0.163 0.228 0.301 - 1C2141 OHS2 35 0.424 0.677 0.301 - 1C2141 OHS1 36 0.362 0.570 0.499 - 1C2141 AO4 37 0.260 0.101 0.400 - 1C2141 AO3 38 0.004 0.249 0.400 - 1C2141 FE21 39 0.265 0.698 0.400 - 1C2141 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2141.itp b/package/ClayCode/data/data/UCS/CD21/C2141.itp deleted file mode 100644 index b34b5d8d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2141.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2141 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2141 OBT11 1 -1.179692 16.000000 - 2 ob 1 C2141 OB44 2 -1.060892 16.000000 - 3 ob 1 C2141 OB77 3 -1.060892 16.000000 - 4 ob 1 C2141 OB88 4 -1.060892 16.000000 - 5 obos 1 C2141 OBO55 5 -1.191692 16.000000 - 6 obts 1 C2141 OBT66 6 -1.179692 16.000000 - 7 ob 1 C2141 OB33 7 -1.060892 16.000000 - 8 obos 1 C2141 OBO22 8 -1.191692 16.000000 - 9 ob 1 C2141 OB34 9 -1.060892 16.000000 - 10 obts 1 C2141 OBT14 10 -1.179692 16.000000 - 11 ob 1 C2141 OB43 11 -1.060892 16.000000 - 12 ob 1 C2141 OB85 12 -1.060892 16.000000 - 13 ob 1 C2141 OB78 13 -1.060892 16.000000 - 14 ob 1 C2141 OB58 14 -1.060892 16.000000 - 15 obts 1 C2141 OBT67 15 -1.179692 16.000000 - 16 obts 1 C2141 OBT56 16 -1.179692 16.000000 - 17 obts 1 C2141 OBT76 17 -1.179692 16.000000 - 18 obts 1 C2141 OBT12 18 -1.179692 16.000000 - 19 ob 1 C2141 OB23 19 -1.060892 16.000000 - 20 obts 1 C2141 OBT21 20 -1.179692 16.000000 - 21 at 1 C2141 AT1 21 1.575000 26.980000 - 22 st 1 C2141 ST4 22 2.100000 28.090000 - 23 st 1 C2141 ST7 23 2.100000 28.090000 - 24 st 1 C2141 ST8 24 2.100000 28.090000 - 25 st 1 C2141 ST5 25 2.100000 28.090000 - 26 fet 1 C2141 FET6 26 1.575000 55.850000 - 27 st 1 C2141 ST3 27 2.100000 28.090000 - 28 st 1 C2141 ST2 28 2.100000 28.090000 - 29 ho 1 C2141 HO3 29 0.425000 1.008000 - 30 ho 1 C2141 HO4 30 0.425000 1.008000 - 31 ho 1 C2141 HO2 31 0.425000 1.008000 - 32 ho 1 C2141 HO1 32 0.425000 1.008000 - 33 oh 1 C2141 OH3 33 -0.960890 16.000000 - 34 oh 1 C2141 OH4 34 -0.960890 16.000000 - 35 ohs 1 C2141 OHS2 35 -1.091690 16.000000 - 36 ohs 1 C2141 OHS1 36 -1.091690 16.000000 - 37 ao 1 C2141 AO4 37 1.575000 26.980000 - 38 ao 1 C2141 AO3 38 1.575000 26.980000 - 39 fe2 1 C2141 FE21 39 1.360000 55.850000 - 40 ao 1 C2141 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2142.gro b/package/ClayCode/data/data/UCS/CD21/C2142.gro deleted file mode 100644 index 15c6fd81..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2142.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2142 - 40 - 1C2142OBT11 1 0.317 0.847 0.506 - 1C2142OBO44 2 -0.155 0.225 0.507 - 1C2142OBO77 3 -0.053 0.400 0.294 - 1C2142OBO88 4 -0.097 0.125 0.294 - 1C2142 OB55 5 0.202 0.848 0.294 - 1C2142OBT66 6 0.164 0.574 0.294 - 1C2142OBO33 7 0.062 0.399 0.506 - 1C2142 OB22 8 0.106 0.673 0.507 - 1C2142 OB34 9 -0.031 0.293 0.730 - 1C2142OBT14 10 0.316 0.988 0.729 - 1C2142 OB43 11 0.229 0.342 0.706 - 1C2142 OB85 12 -0.221 0.057 0.070 - 1C2142 OB78 13 -0.052 0.259 0.071 - 1C2142 OB58 14 0.035 0.008 0.095 - 1C2142OBT67 15 0.040 0.505 0.070 - 1C2142OBT56 16 0.209 0.707 0.071 - 1C2142OBT76 17 0.296 0.457 0.095 - 1C2142OBT12 18 0.229 0.742 0.730 - 1C2142 OB23 19 0.061 0.539 0.729 - 1C2142OBT21 20 0.490 0.790 0.706 - 1C2142 AT1 21 0.336 0.840 0.668 - 1C2142 ST4 22 -0.170 0.238 0.669 - 1C2142 ST7 23 -0.072 0.407 0.132 - 1C2142 ST8 24 -0.082 0.112 0.131 - 1C2142 ST5 25 0.183 0.856 0.132 - 1C2142 FET6 26 0.179 0.561 0.131 - 1C2142 ST3 27 0.081 0.391 0.668 - 1C2142 ST2 28 0.091 0.686 0.669 - 1C2142 HO3 29 0.084 0.120 0.595 - 1C2142 HO4 30 0.181 0.230 0.205 - 1C2142 HO2 31 0.441 0.679 0.205 - 1C2142 HO1 32 0.344 0.568 0.595 - 1C2142 OHS3 33 0.101 0.122 0.499 - 1C2142 OHS4 34 0.163 0.228 0.301 - 1C2142 OH2 35 0.424 0.677 0.301 - 1C2142 OH1 36 0.362 0.570 0.499 - 1C2142 AO4 37 0.260 0.101 0.400 - 1C2142 MGO3 38 0.004 0.249 0.400 - 1C2142 AO1 39 0.265 0.698 0.400 - 1C2142 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2142.itp b/package/ClayCode/data/data/UCS/CD21/C2142.itp deleted file mode 100644 index 80e5403e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2142.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2142 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2142 OBT11 1 -1.168792 16.000000 - 2 obos 1 C2142 OBO44 2 -1.180792 16.000000 - 3 obos 1 C2142 OBO77 3 -1.180792 16.000000 - 4 obos 1 C2142 OBO88 4 -1.180792 16.000000 - 5 ob 1 C2142 OB55 5 -1.049992 16.000000 - 6 obts 1 C2142 OBT66 6 -1.168792 16.000000 - 7 obos 1 C2142 OBO33 7 -1.180792 16.000000 - 8 ob 1 C2142 OB22 8 -1.049992 16.000000 - 9 ob 1 C2142 OB34 9 -1.049992 16.000000 - 10 obts 1 C2142 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2142 OB43 11 -1.049992 16.000000 - 12 ob 1 C2142 OB85 12 -1.049992 16.000000 - 13 ob 1 C2142 OB78 13 -1.049992 16.000000 - 14 ob 1 C2142 OB58 14 -1.049992 16.000000 - 15 obts 1 C2142 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2142 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2142 OBT76 17 -1.168792 16.000000 - 18 obts 1 C2142 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2142 OB23 19 -1.049992 16.000000 - 20 obts 1 C2142 OBT21 20 -1.168792 16.000000 - 21 at 1 C2142 AT1 21 1.575000 26.980000 - 22 st 1 C2142 ST4 22 2.100000 28.090000 - 23 st 1 C2142 ST7 23 2.100000 28.090000 - 24 st 1 C2142 ST8 24 2.100000 28.090000 - 25 st 1 C2142 ST5 25 2.100000 28.090000 - 26 fet 1 C2142 FET6 26 1.575000 55.850000 - 27 st 1 C2142 ST3 27 2.100000 28.090000 - 28 st 1 C2142 ST2 28 2.100000 28.090000 - 29 ho 1 C2142 HO3 29 0.425000 1.008000 - 30 ho 1 C2142 HO4 30 0.425000 1.008000 - 31 ho 1 C2142 HO2 31 0.425000 1.008000 - 32 ho 1 C2142 HO1 32 0.425000 1.008000 - 33 ohs 1 C2142 OHS3 33 -1.080790 16.000000 - 34 ohs 1 C2142 OHS4 34 -1.080790 16.000000 - 35 oh 1 C2142 OH2 35 -0.949990 16.000000 - 36 oh 1 C2142 OH1 36 -0.949990 16.000000 - 37 ao 1 C2142 AO4 37 1.575000 26.980000 - 38 mgo 1 C2142 MGO3 38 1.360000 24.310000 - 39 ao 1 C2142 AO1 39 1.575000 26.980000 - 40 ao 1 C2142 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2143.gro b/package/ClayCode/data/data/UCS/CD21/C2143.gro deleted file mode 100644 index e334dd0b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2143.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2143 - 40 - 1C2143OBT11 1 0.317 0.847 0.506 - 1C2143 OB44 2 -0.155 0.225 0.507 - 1C2143 OB77 3 -0.053 0.400 0.294 - 1C2143 OB88 4 -0.097 0.125 0.294 - 1C2143OBO55 5 0.202 0.848 0.294 - 1C2143OBT66 6 0.164 0.574 0.294 - 1C2143 OB33 7 0.062 0.399 0.506 - 1C2143OBO22 8 0.106 0.673 0.507 - 1C2143 OB34 9 -0.031 0.293 0.730 - 1C2143OBT14 10 0.316 0.988 0.729 - 1C2143 OB43 11 0.229 0.342 0.706 - 1C2143 OB85 12 -0.221 0.057 0.070 - 1C2143 OB78 13 -0.052 0.259 0.071 - 1C2143 OB58 14 0.035 0.008 0.095 - 1C2143OBT67 15 0.040 0.505 0.070 - 1C2143OBT56 16 0.209 0.707 0.071 - 1C2143OBT76 17 0.296 0.457 0.095 - 1C2143OBT12 18 0.229 0.742 0.730 - 1C2143 OB23 19 0.061 0.539 0.729 - 1C2143OBT21 20 0.490 0.790 0.706 - 1C2143 AT1 21 0.336 0.840 0.668 - 1C2143 ST4 22 -0.170 0.238 0.669 - 1C2143 ST7 23 -0.072 0.407 0.132 - 1C2143 ST8 24 -0.082 0.112 0.131 - 1C2143 ST5 25 0.183 0.856 0.132 - 1C2143 FET6 26 0.179 0.561 0.131 - 1C2143 ST3 27 0.081 0.391 0.668 - 1C2143 ST2 28 0.091 0.686 0.669 - 1C2143 HO3 29 0.084 0.120 0.595 - 1C2143 HO4 30 0.181 0.230 0.205 - 1C2143 HO2 31 0.441 0.679 0.205 - 1C2143 HO1 32 0.344 0.568 0.595 - 1C2143 OH3 33 0.101 0.122 0.499 - 1C2143 OH4 34 0.163 0.228 0.301 - 1C2143 OHS2 35 0.424 0.677 0.301 - 1C2143 OHS1 36 0.362 0.570 0.499 - 1C2143 AO4 37 0.260 0.101 0.400 - 1C2143 AO3 38 0.004 0.249 0.400 - 1C2143 MGO1 39 0.265 0.698 0.400 - 1C2143 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2143.itp b/package/ClayCode/data/data/UCS/CD21/C2143.itp deleted file mode 100644 index d6eaa242..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2143.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2143 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2143 OBT11 1 -1.179692 16.000000 - 2 ob 1 C2143 OB44 2 -1.060892 16.000000 - 3 ob 1 C2143 OB77 3 -1.060892 16.000000 - 4 ob 1 C2143 OB88 4 -1.060892 16.000000 - 5 obos 1 C2143 OBO55 5 -1.191692 16.000000 - 6 obts 1 C2143 OBT66 6 -1.179692 16.000000 - 7 ob 1 C2143 OB33 7 -1.060892 16.000000 - 8 obos 1 C2143 OBO22 8 -1.191692 16.000000 - 9 ob 1 C2143 OB34 9 -1.060892 16.000000 - 10 obts 1 C2143 OBT14 10 -1.179692 16.000000 - 11 ob 1 C2143 OB43 11 -1.060892 16.000000 - 12 ob 1 C2143 OB85 12 -1.060892 16.000000 - 13 ob 1 C2143 OB78 13 -1.060892 16.000000 - 14 ob 1 C2143 OB58 14 -1.060892 16.000000 - 15 obts 1 C2143 OBT67 15 -1.179692 16.000000 - 16 obts 1 C2143 OBT56 16 -1.179692 16.000000 - 17 obts 1 C2143 OBT76 17 -1.179692 16.000000 - 18 obts 1 C2143 OBT12 18 -1.179692 16.000000 - 19 ob 1 C2143 OB23 19 -1.060892 16.000000 - 20 obts 1 C2143 OBT21 20 -1.179692 16.000000 - 21 at 1 C2143 AT1 21 1.575000 26.980000 - 22 st 1 C2143 ST4 22 2.100000 28.090000 - 23 st 1 C2143 ST7 23 2.100000 28.090000 - 24 st 1 C2143 ST8 24 2.100000 28.090000 - 25 st 1 C2143 ST5 25 2.100000 28.090000 - 26 fet 1 C2143 FET6 26 1.575000 55.850000 - 27 st 1 C2143 ST3 27 2.100000 28.090000 - 28 st 1 C2143 ST2 28 2.100000 28.090000 - 29 ho 1 C2143 HO3 29 0.425000 1.008000 - 30 ho 1 C2143 HO4 30 0.425000 1.008000 - 31 ho 1 C2143 HO2 31 0.425000 1.008000 - 32 ho 1 C2143 HO1 32 0.425000 1.008000 - 33 oh 1 C2143 OH3 33 -0.960890 16.000000 - 34 oh 1 C2143 OH4 34 -0.960890 16.000000 - 35 ohs 1 C2143 OHS2 35 -1.091690 16.000000 - 36 ohs 1 C2143 OHS1 36 -1.091690 16.000000 - 37 ao 1 C2143 AO4 37 1.575000 26.980000 - 38 ao 1 C2143 AO3 38 1.575000 26.980000 - 39 mgo 1 C2143 MGO1 39 1.360000 24.310000 - 40 ao 1 C2143 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2144.gro b/package/ClayCode/data/data/UCS/CD21/C2144.gro deleted file mode 100644 index 1d9cf22a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2144.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2144 - 40 - 1C2144OBT11 1 0.317 0.847 0.506 - 1C2144 OB44 2 -0.155 0.225 0.507 - 1C2144 OB77 3 -0.053 0.400 0.294 - 1C2144 OB88 4 -0.097 0.125 0.294 - 1C2144 OB55 5 0.202 0.848 0.294 - 1C2144 OB66 6 0.164 0.574 0.294 - 1C2144 OB33 7 0.062 0.399 0.506 - 1C2144 OB22 8 0.106 0.673 0.507 - 1C2144 OB34 9 -0.031 0.293 0.730 - 1C2144OBT14 10 0.316 0.988 0.729 - 1C2144 OB43 11 0.229 0.342 0.706 - 1C2144 OB85 12 -0.221 0.057 0.070 - 1C2144 OB78 13 -0.052 0.259 0.071 - 1C2144 OB58 14 0.035 0.008 0.095 - 1C2144 OB67 15 0.040 0.505 0.070 - 1C2144 OB56 16 0.209 0.707 0.071 - 1C2144 OB76 17 0.296 0.457 0.095 - 1C2144OBT12 18 0.229 0.742 0.730 - 1C2144 OB23 19 0.061 0.539 0.729 - 1C2144OBT21 20 0.490 0.790 0.706 - 1C2144 AT1 21 0.336 0.840 0.668 - 1C2144 ST4 22 -0.170 0.238 0.669 - 1C2144 ST7 23 -0.072 0.407 0.132 - 1C2144 ST8 24 -0.082 0.112 0.131 - 1C2144 ST5 25 0.183 0.856 0.132 - 1C2144 ST6 26 0.179 0.561 0.131 - 1C2144 ST3 27 0.081 0.391 0.668 - 1C2144 ST2 28 0.091 0.686 0.669 - 1C2144 HO3 29 0.084 0.120 0.595 - 1C2144 HO4 30 0.181 0.230 0.205 - 1C2144 HO2 31 0.441 0.679 0.205 - 1C2144 HO1 32 0.344 0.568 0.595 - 1C2144 OH3 33 0.101 0.122 0.499 - 1C2144 OH4 34 0.163 0.228 0.301 - 1C2144 OH2 35 0.424 0.677 0.301 - 1C2144 OH1 36 0.362 0.570 0.499 - 1C2144 AO4 37 0.260 0.101 0.400 - 1C2144 FEO3 38 0.004 0.249 0.400 - 1C2144 FEO1 39 0.265 0.698 0.400 - 1C2144 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2144.itp b/package/ClayCode/data/data/UCS/CD21/C2144.itp deleted file mode 100644 index 42efba81..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2144.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2144 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2144 OBT11 1 -1.168792 16.000000 - 2 ob 1 C2144 OB44 2 -1.049992 16.000000 - 3 ob 1 C2144 OB77 3 -1.049992 16.000000 - 4 ob 1 C2144 OB88 4 -1.049992 16.000000 - 5 ob 1 C2144 OB55 5 -1.049992 16.000000 - 6 ob 1 C2144 OB66 6 -1.049992 16.000000 - 7 ob 1 C2144 OB33 7 -1.049992 16.000000 - 8 ob 1 C2144 OB22 8 -1.049992 16.000000 - 9 ob 1 C2144 OB34 9 -1.049992 16.000000 - 10 obts 1 C2144 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2144 OB43 11 -1.049992 16.000000 - 12 ob 1 C2144 OB85 12 -1.049992 16.000000 - 13 ob 1 C2144 OB78 13 -1.049992 16.000000 - 14 ob 1 C2144 OB58 14 -1.049992 16.000000 - 15 ob 1 C2144 OB67 15 -1.049992 16.000000 - 16 ob 1 C2144 OB56 16 -1.049992 16.000000 - 17 ob 1 C2144 OB76 17 -1.049992 16.000000 - 18 obts 1 C2144 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2144 OB23 19 -1.049992 16.000000 - 20 obts 1 C2144 OBT21 20 -1.168792 16.000000 - 21 at 1 C2144 AT1 21 1.575000 26.980000 - 22 st 1 C2144 ST4 22 2.100000 28.090000 - 23 st 1 C2144 ST7 23 2.100000 28.090000 - 24 st 1 C2144 ST8 24 2.100000 28.090000 - 25 st 1 C2144 ST5 25 2.100000 28.090000 - 26 st 1 C2144 ST6 26 2.100000 28.090000 - 27 st 1 C2144 ST3 27 2.100000 28.090000 - 28 st 1 C2144 ST2 28 2.100000 28.090000 - 29 ho 1 C2144 HO3 29 0.425000 1.008000 - 30 ho 1 C2144 HO4 30 0.425000 1.008000 - 31 ho 1 C2144 HO2 31 0.425000 1.008000 - 32 ho 1 C2144 HO1 32 0.425000 1.008000 - 33 oh 1 C2144 OH3 33 -0.949990 16.000000 - 34 oh 1 C2144 OH4 34 -0.949990 16.000000 - 35 oh 1 C2144 OH2 35 -0.949990 16.000000 - 36 oh 1 C2144 OH1 36 -0.949990 16.000000 - 37 ao 1 C2144 AO4 37 1.575000 26.980000 - 38 feo 1 C2144 FEO3 38 1.575000 55.850000 - 39 feo 1 C2144 FEO1 39 1.575000 55.850000 - 40 ao 1 C2144 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2145.gro b/package/ClayCode/data/data/UCS/CD21/C2145.gro deleted file mode 100644 index e74f4d66..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2145.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2145 - 40 - 1C2145OBT11 1 0.317 0.847 0.506 - 1C2145 OB44 2 -0.155 0.225 0.507 - 1C2145 OB77 3 -0.053 0.400 0.294 - 1C2145 OB88 4 -0.097 0.125 0.294 - 1C2145OBO55 5 0.202 0.848 0.294 - 1C2145OBO66 6 0.164 0.574 0.294 - 1C2145 OB33 7 0.062 0.399 0.506 - 1C2145OBO22 8 0.106 0.673 0.507 - 1C2145 OB34 9 -0.031 0.293 0.730 - 1C2145OBT14 10 0.316 0.988 0.729 - 1C2145 OB43 11 0.229 0.342 0.706 - 1C2145 OB85 12 -0.221 0.057 0.070 - 1C2145 OB78 13 -0.052 0.259 0.071 - 1C2145 OB58 14 0.035 0.008 0.095 - 1C2145 OB67 15 0.040 0.505 0.070 - 1C2145 OB56 16 0.209 0.707 0.071 - 1C2145 OB76 17 0.296 0.457 0.095 - 1C2145OBT12 18 0.229 0.742 0.730 - 1C2145 OB23 19 0.061 0.539 0.729 - 1C2145OBT21 20 0.490 0.790 0.706 - 1C2145 AT1 21 0.336 0.840 0.668 - 1C2145 ST4 22 -0.170 0.238 0.669 - 1C2145 ST7 23 -0.072 0.407 0.132 - 1C2145 ST8 24 -0.082 0.112 0.131 - 1C2145 ST5 25 0.183 0.856 0.132 - 1C2145 ST6 26 0.179 0.561 0.131 - 1C2145 ST3 27 0.081 0.391 0.668 - 1C2145 ST2 28 0.091 0.686 0.669 - 1C2145 HO3 29 0.084 0.120 0.595 - 1C2145 HO4 30 0.181 0.230 0.205 - 1C2145 HO2 31 0.441 0.679 0.205 - 1C2145 HO1 32 0.344 0.568 0.595 - 1C2145 OH3 33 0.101 0.122 0.499 - 1C2145 OH4 34 0.163 0.228 0.301 - 1C2145 OHS2 35 0.424 0.677 0.301 - 1C2145 OHS1 36 0.362 0.570 0.499 - 1C2145 AO4 37 0.260 0.101 0.400 - 1C2145 FEO3 38 0.004 0.249 0.400 - 1C2145 FE21 39 0.265 0.698 0.400 - 1C2145 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2145.itp b/package/ClayCode/data/data/UCS/CD21/C2145.itp deleted file mode 100644 index 3b8d2a96..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2145.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2145 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2145 OBT11 1 -1.174250 16.000000 - 2 ob 1 C2145 OB44 2 -1.055450 16.000000 - 3 ob 1 C2145 OB77 3 -1.055450 16.000000 - 4 ob 1 C2145 OB88 4 -1.055450 16.000000 - 5 obos 1 C2145 OBO55 5 -1.186250 16.000000 - 6 obos 1 C2145 OBO66 6 -1.186250 16.000000 - 7 ob 1 C2145 OB33 7 -1.055450 16.000000 - 8 obos 1 C2145 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2145 OB34 9 -1.055450 16.000000 - 10 obts 1 C2145 OBT14 10 -1.174250 16.000000 - 11 ob 1 C2145 OB43 11 -1.055450 16.000000 - 12 ob 1 C2145 OB85 12 -1.055450 16.000000 - 13 ob 1 C2145 OB78 13 -1.055450 16.000000 - 14 ob 1 C2145 OB58 14 -1.055450 16.000000 - 15 ob 1 C2145 OB67 15 -1.055450 16.000000 - 16 ob 1 C2145 OB56 16 -1.055450 16.000000 - 17 ob 1 C2145 OB76 17 -1.055450 16.000000 - 18 obts 1 C2145 OBT12 18 -1.174250 16.000000 - 19 ob 1 C2145 OB23 19 -1.055450 16.000000 - 20 obts 1 C2145 OBT21 20 -1.174250 16.000000 - 21 at 1 C2145 AT1 21 1.575000 26.980000 - 22 st 1 C2145 ST4 22 2.100000 28.090000 - 23 st 1 C2145 ST7 23 2.100000 28.090000 - 24 st 1 C2145 ST8 24 2.100000 28.090000 - 25 st 1 C2145 ST5 25 2.100000 28.090000 - 26 st 1 C2145 ST6 26 2.100000 28.090000 - 27 st 1 C2145 ST3 27 2.100000 28.090000 - 28 st 1 C2145 ST2 28 2.100000 28.090000 - 29 ho 1 C2145 HO3 29 0.425000 1.008000 - 30 ho 1 C2145 HO4 30 0.425000 1.008000 - 31 ho 1 C2145 HO2 31 0.425000 1.008000 - 32 ho 1 C2145 HO1 32 0.425000 1.008000 - 33 oh 1 C2145 OH3 33 -0.955450 16.000000 - 34 oh 1 C2145 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2145 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2145 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2145 AO4 37 1.575000 26.980000 - 38 feo 1 C2145 FEO3 38 1.575000 55.850000 - 39 fe2 1 C2145 FE21 39 1.360000 55.850000 - 40 ao 1 C2145 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2146.gro b/package/ClayCode/data/data/UCS/CD21/C2146.gro deleted file mode 100644 index 0b206e8b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2146.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2146 - 40 - 1C2146OBT11 1 0.317 0.847 0.506 - 1C2146 OB44 2 -0.155 0.225 0.507 - 1C2146 OB77 3 -0.053 0.400 0.294 - 1C2146 OB88 4 -0.097 0.125 0.294 - 1C2146OBO55 5 0.202 0.848 0.294 - 1C2146OBO66 6 0.164 0.574 0.294 - 1C2146 OB33 7 0.062 0.399 0.506 - 1C2146OBO22 8 0.106 0.673 0.507 - 1C2146 OB34 9 -0.031 0.293 0.730 - 1C2146OBT14 10 0.316 0.988 0.729 - 1C2146 OB43 11 0.229 0.342 0.706 - 1C2146 OB85 12 -0.221 0.057 0.070 - 1C2146 OB78 13 -0.052 0.259 0.071 - 1C2146 OB58 14 0.035 0.008 0.095 - 1C2146 OB67 15 0.040 0.505 0.070 - 1C2146 OB56 16 0.209 0.707 0.071 - 1C2146 OB76 17 0.296 0.457 0.095 - 1C2146OBT12 18 0.229 0.742 0.730 - 1C2146 OB23 19 0.061 0.539 0.729 - 1C2146OBT21 20 0.490 0.790 0.706 - 1C2146 AT1 21 0.336 0.840 0.668 - 1C2146 ST4 22 -0.170 0.238 0.669 - 1C2146 ST7 23 -0.072 0.407 0.132 - 1C2146 ST8 24 -0.082 0.112 0.131 - 1C2146 ST5 25 0.183 0.856 0.132 - 1C2146 ST6 26 0.179 0.561 0.131 - 1C2146 ST3 27 0.081 0.391 0.668 - 1C2146 ST2 28 0.091 0.686 0.669 - 1C2146 HO3 29 0.084 0.120 0.595 - 1C2146 HO4 30 0.181 0.230 0.205 - 1C2146 HO2 31 0.441 0.679 0.205 - 1C2146 HO1 32 0.344 0.568 0.595 - 1C2146 OH3 33 0.101 0.122 0.499 - 1C2146 OH4 34 0.163 0.228 0.301 - 1C2146 OHS2 35 0.424 0.677 0.301 - 1C2146 OHS1 36 0.362 0.570 0.499 - 1C2146 AO4 37 0.260 0.101 0.400 - 1C2146 FEO3 38 0.004 0.249 0.400 - 1C2146 MGO1 39 0.265 0.698 0.400 - 1C2146 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2146.itp b/package/ClayCode/data/data/UCS/CD21/C2146.itp deleted file mode 100644 index c9f30683..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2146.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2146 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2146 OBT11 1 -1.174250 16.000000 - 2 ob 1 C2146 OB44 2 -1.055450 16.000000 - 3 ob 1 C2146 OB77 3 -1.055450 16.000000 - 4 ob 1 C2146 OB88 4 -1.055450 16.000000 - 5 obos 1 C2146 OBO55 5 -1.186250 16.000000 - 6 obos 1 C2146 OBO66 6 -1.186250 16.000000 - 7 ob 1 C2146 OB33 7 -1.055450 16.000000 - 8 obos 1 C2146 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2146 OB34 9 -1.055450 16.000000 - 10 obts 1 C2146 OBT14 10 -1.174250 16.000000 - 11 ob 1 C2146 OB43 11 -1.055450 16.000000 - 12 ob 1 C2146 OB85 12 -1.055450 16.000000 - 13 ob 1 C2146 OB78 13 -1.055450 16.000000 - 14 ob 1 C2146 OB58 14 -1.055450 16.000000 - 15 ob 1 C2146 OB67 15 -1.055450 16.000000 - 16 ob 1 C2146 OB56 16 -1.055450 16.000000 - 17 ob 1 C2146 OB76 17 -1.055450 16.000000 - 18 obts 1 C2146 OBT12 18 -1.174250 16.000000 - 19 ob 1 C2146 OB23 19 -1.055450 16.000000 - 20 obts 1 C2146 OBT21 20 -1.174250 16.000000 - 21 at 1 C2146 AT1 21 1.575000 26.980000 - 22 st 1 C2146 ST4 22 2.100000 28.090000 - 23 st 1 C2146 ST7 23 2.100000 28.090000 - 24 st 1 C2146 ST8 24 2.100000 28.090000 - 25 st 1 C2146 ST5 25 2.100000 28.090000 - 26 st 1 C2146 ST6 26 2.100000 28.090000 - 27 st 1 C2146 ST3 27 2.100000 28.090000 - 28 st 1 C2146 ST2 28 2.100000 28.090000 - 29 ho 1 C2146 HO3 29 0.425000 1.008000 - 30 ho 1 C2146 HO4 30 0.425000 1.008000 - 31 ho 1 C2146 HO2 31 0.425000 1.008000 - 32 ho 1 C2146 HO1 32 0.425000 1.008000 - 33 oh 1 C2146 OH3 33 -0.955450 16.000000 - 34 oh 1 C2146 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2146 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2146 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2146 AO4 37 1.575000 26.980000 - 38 feo 1 C2146 FEO3 38 1.575000 55.850000 - 39 mgo 1 C2146 MGO1 39 1.360000 24.310000 - 40 ao 1 C2146 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2147.gro b/package/ClayCode/data/data/UCS/CD21/C2147.gro deleted file mode 100644 index 870144d1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2147.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2147 - 40 - 1C2147OBT11 1 0.317 0.847 0.506 - 1C2147OBO44 2 -0.155 0.225 0.507 - 1C2147OBO77 3 -0.053 0.400 0.294 - 1C2147OBO88 4 -0.097 0.125 0.294 - 1C2147 OB55 5 0.202 0.848 0.294 - 1C2147 OB66 6 0.164 0.574 0.294 - 1C2147OBO33 7 0.062 0.399 0.506 - 1C2147 OB22 8 0.106 0.673 0.507 - 1C2147 OB34 9 -0.031 0.293 0.730 - 1C2147OBT14 10 0.316 0.988 0.729 - 1C2147 OB43 11 0.229 0.342 0.706 - 1C2147 OB85 12 -0.221 0.057 0.070 - 1C2147 OB78 13 -0.052 0.259 0.071 - 1C2147 OB58 14 0.035 0.008 0.095 - 1C2147 OB67 15 0.040 0.505 0.070 - 1C2147 OB56 16 0.209 0.707 0.071 - 1C2147 OB76 17 0.296 0.457 0.095 - 1C2147OBT12 18 0.229 0.742 0.730 - 1C2147 OB23 19 0.061 0.539 0.729 - 1C2147OBT21 20 0.490 0.790 0.706 - 1C2147 AT1 21 0.336 0.840 0.668 - 1C2147 ST4 22 -0.170 0.238 0.669 - 1C2147 ST7 23 -0.072 0.407 0.132 - 1C2147 ST8 24 -0.082 0.112 0.131 - 1C2147 ST5 25 0.183 0.856 0.132 - 1C2147 ST6 26 0.179 0.561 0.131 - 1C2147 ST3 27 0.081 0.391 0.668 - 1C2147 ST2 28 0.091 0.686 0.669 - 1C2147 HO3 29 0.084 0.120 0.595 - 1C2147 HO4 30 0.181 0.230 0.205 - 1C2147 HO2 31 0.441 0.679 0.205 - 1C2147 HO1 32 0.344 0.568 0.595 - 1C2147 OHS3 33 0.101 0.122 0.499 - 1C2147 OHS4 34 0.163 0.228 0.301 - 1C2147 OH2 35 0.424 0.677 0.301 - 1C2147 OH1 36 0.362 0.570 0.499 - 1C2147 AO4 37 0.260 0.101 0.400 - 1C2147 FE23 38 0.004 0.249 0.400 - 1C2147 FEO1 39 0.265 0.698 0.400 - 1C2147 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2147.itp b/package/ClayCode/data/data/UCS/CD21/C2147.itp deleted file mode 100644 index bef280ce..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2147.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2147 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2147 OBT11 1 -1.168800 16.000000 - 2 obos 1 C2147 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2147 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2147 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2147 OB55 5 -1.050000 16.000000 - 6 ob 1 C2147 OB66 6 -1.050000 16.000000 - 7 obos 1 C2147 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2147 OB22 8 -1.050000 16.000000 - 9 ob 1 C2147 OB34 9 -1.050000 16.000000 - 10 obts 1 C2147 OBT14 10 -1.168800 16.000000 - 11 ob 1 C2147 OB43 11 -1.050000 16.000000 - 12 ob 1 C2147 OB85 12 -1.050000 16.000000 - 13 ob 1 C2147 OB78 13 -1.050000 16.000000 - 14 ob 1 C2147 OB58 14 -1.050000 16.000000 - 15 ob 1 C2147 OB67 15 -1.050000 16.000000 - 16 ob 1 C2147 OB56 16 -1.050000 16.000000 - 17 ob 1 C2147 OB76 17 -1.050000 16.000000 - 18 obts 1 C2147 OBT12 18 -1.168800 16.000000 - 19 ob 1 C2147 OB23 19 -1.050000 16.000000 - 20 obts 1 C2147 OBT21 20 -1.168800 16.000000 - 21 at 1 C2147 AT1 21 1.575000 26.980000 - 22 st 1 C2147 ST4 22 2.100000 28.090000 - 23 st 1 C2147 ST7 23 2.100000 28.090000 - 24 st 1 C2147 ST8 24 2.100000 28.090000 - 25 st 1 C2147 ST5 25 2.100000 28.090000 - 26 st 1 C2147 ST6 26 2.100000 28.090000 - 27 st 1 C2147 ST3 27 2.100000 28.090000 - 28 st 1 C2147 ST2 28 2.100000 28.090000 - 29 ho 1 C2147 HO3 29 0.425000 1.008000 - 30 ho 1 C2147 HO4 30 0.425000 1.008000 - 31 ho 1 C2147 HO2 31 0.425000 1.008000 - 32 ho 1 C2147 HO1 32 0.425000 1.008000 - 33 ohs 1 C2147 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2147 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2147 OH2 35 -0.950000 16.000000 - 36 oh 1 C2147 OH1 36 -0.950000 16.000000 - 37 ao 1 C2147 AO4 37 1.575000 26.980000 - 38 fe2 1 C2147 FE23 38 1.360000 55.850000 - 39 feo 1 C2147 FEO1 39 1.575000 55.850000 - 40 ao 1 C2147 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2148.gro b/package/ClayCode/data/data/UCS/CD21/C2148.gro deleted file mode 100644 index 3b1c2c6b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2148.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2148 - 40 - 1C2148OBT11 1 0.317 0.847 0.506 - 1C2148OBO44 2 -0.155 0.225 0.507 - 1C2148OBO77 3 -0.053 0.400 0.294 - 1C2148OBO88 4 -0.097 0.125 0.294 - 1C2148 OB55 5 0.202 0.848 0.294 - 1C2148 OB66 6 0.164 0.574 0.294 - 1C2148OBO33 7 0.062 0.399 0.506 - 1C2148 OB22 8 0.106 0.673 0.507 - 1C2148 OB34 9 -0.031 0.293 0.730 - 1C2148OBT14 10 0.316 0.988 0.729 - 1C2148 OB43 11 0.229 0.342 0.706 - 1C2148 OB85 12 -0.221 0.057 0.070 - 1C2148 OB78 13 -0.052 0.259 0.071 - 1C2148 OB58 14 0.035 0.008 0.095 - 1C2148 OB67 15 0.040 0.505 0.070 - 1C2148 OB56 16 0.209 0.707 0.071 - 1C2148 OB76 17 0.296 0.457 0.095 - 1C2148OBT12 18 0.229 0.742 0.730 - 1C2148 OB23 19 0.061 0.539 0.729 - 1C2148OBT21 20 0.490 0.790 0.706 - 1C2148 AT1 21 0.336 0.840 0.668 - 1C2148 ST4 22 -0.170 0.238 0.669 - 1C2148 ST7 23 -0.072 0.407 0.132 - 1C2148 ST8 24 -0.082 0.112 0.131 - 1C2148 ST5 25 0.183 0.856 0.132 - 1C2148 ST6 26 0.179 0.561 0.131 - 1C2148 ST3 27 0.081 0.391 0.668 - 1C2148 ST2 28 0.091 0.686 0.669 - 1C2148 HO3 29 0.084 0.120 0.595 - 1C2148 HO4 30 0.181 0.230 0.205 - 1C2148 HO2 31 0.441 0.679 0.205 - 1C2148 HO1 32 0.344 0.568 0.595 - 1C2148 OHS3 33 0.101 0.122 0.499 - 1C2148 OHS4 34 0.163 0.228 0.301 - 1C2148 OH2 35 0.424 0.677 0.301 - 1C2148 OH1 36 0.362 0.570 0.499 - 1C2148 AO4 37 0.260 0.101 0.400 - 1C2148 MGO3 38 0.004 0.249 0.400 - 1C2148 FEO1 39 0.265 0.698 0.400 - 1C2148 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2148.itp b/package/ClayCode/data/data/UCS/CD21/C2148.itp deleted file mode 100644 index 2ed21e06..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2148.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2148 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2148 OBT11 1 -1.168800 16.000000 - 2 obos 1 C2148 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2148 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2148 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2148 OB55 5 -1.050000 16.000000 - 6 ob 1 C2148 OB66 6 -1.050000 16.000000 - 7 obos 1 C2148 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2148 OB22 8 -1.050000 16.000000 - 9 ob 1 C2148 OB34 9 -1.050000 16.000000 - 10 obts 1 C2148 OBT14 10 -1.168800 16.000000 - 11 ob 1 C2148 OB43 11 -1.050000 16.000000 - 12 ob 1 C2148 OB85 12 -1.050000 16.000000 - 13 ob 1 C2148 OB78 13 -1.050000 16.000000 - 14 ob 1 C2148 OB58 14 -1.050000 16.000000 - 15 ob 1 C2148 OB67 15 -1.050000 16.000000 - 16 ob 1 C2148 OB56 16 -1.050000 16.000000 - 17 ob 1 C2148 OB76 17 -1.050000 16.000000 - 18 obts 1 C2148 OBT12 18 -1.168800 16.000000 - 19 ob 1 C2148 OB23 19 -1.050000 16.000000 - 20 obts 1 C2148 OBT21 20 -1.168800 16.000000 - 21 at 1 C2148 AT1 21 1.575000 26.980000 - 22 st 1 C2148 ST4 22 2.100000 28.090000 - 23 st 1 C2148 ST7 23 2.100000 28.090000 - 24 st 1 C2148 ST8 24 2.100000 28.090000 - 25 st 1 C2148 ST5 25 2.100000 28.090000 - 26 st 1 C2148 ST6 26 2.100000 28.090000 - 27 st 1 C2148 ST3 27 2.100000 28.090000 - 28 st 1 C2148 ST2 28 2.100000 28.090000 - 29 ho 1 C2148 HO3 29 0.425000 1.008000 - 30 ho 1 C2148 HO4 30 0.425000 1.008000 - 31 ho 1 C2148 HO2 31 0.425000 1.008000 - 32 ho 1 C2148 HO1 32 0.425000 1.008000 - 33 ohs 1 C2148 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2148 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2148 OH2 35 -0.950000 16.000000 - 36 oh 1 C2148 OH1 36 -0.950000 16.000000 - 37 ao 1 C2148 AO4 37 1.575000 26.980000 - 38 mgo 1 C2148 MGO3 38 1.360000 24.310000 - 39 feo 1 C2148 FEO1 39 1.575000 55.850000 - 40 ao 1 C2148 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2149.gro b/package/ClayCode/data/data/UCS/CD21/C2149.gro deleted file mode 100644 index 77a5b9fd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2149.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2149 - 40 - 1C2149OBT11 1 0.317 0.847 0.506 - 1C2149OBO44 2 -0.155 0.225 0.507 - 1C2149OBO77 3 -0.053 0.400 0.294 - 1C2149OBO88 4 -0.097 0.125 0.294 - 1C2149OBO55 5 0.202 0.848 0.294 - 1C2149OBO66 6 0.164 0.574 0.294 - 1C2149OBO33 7 0.062 0.399 0.506 - 1C2149OBO22 8 0.106 0.673 0.507 - 1C2149 OB34 9 -0.031 0.293 0.730 - 1C2149OBT14 10 0.316 0.988 0.729 - 1C2149 OB43 11 0.229 0.342 0.706 - 1C2149 OB85 12 -0.221 0.057 0.070 - 1C2149 OB78 13 -0.052 0.259 0.071 - 1C2149 OB58 14 0.035 0.008 0.095 - 1C2149 OB67 15 0.040 0.505 0.070 - 1C2149 OB56 16 0.209 0.707 0.071 - 1C2149 OB76 17 0.296 0.457 0.095 - 1C2149OBT12 18 0.229 0.742 0.730 - 1C2149 OB23 19 0.061 0.539 0.729 - 1C2149OBT21 20 0.490 0.790 0.706 - 1C2149 AT1 21 0.336 0.840 0.668 - 1C2149 ST4 22 -0.170 0.238 0.669 - 1C2149 ST7 23 -0.072 0.407 0.132 - 1C2149 ST8 24 -0.082 0.112 0.131 - 1C2149 ST5 25 0.183 0.856 0.132 - 1C2149 ST6 26 0.179 0.561 0.131 - 1C2149 ST3 27 0.081 0.391 0.668 - 1C2149 ST2 28 0.091 0.686 0.669 - 1C2149 HO3 29 0.084 0.120 0.595 - 1C2149 HO4 30 0.181 0.230 0.205 - 1C2149 HO2 31 0.441 0.679 0.205 - 1C2149 HO1 32 0.344 0.568 0.595 - 1C2149 OHS3 33 0.101 0.122 0.499 - 1C2149 OHS4 34 0.163 0.228 0.301 - 1C2149 OHS2 35 0.424 0.677 0.301 - 1C2149 OHS1 36 0.362 0.570 0.499 - 1C2149 AO4 37 0.260 0.101 0.400 - 1C2149 FE23 38 0.004 0.249 0.400 - 1C2149 FE21 39 0.265 0.698 0.400 - 1C2149 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2149.itp b/package/ClayCode/data/data/UCS/CD21/C2149.itp deleted file mode 100644 index c399deb3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2149.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2149 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2149 OBT11 1 -1.174258 16.000000 - 2 obos 1 C2149 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2149 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2149 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2149 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2149 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2149 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2149 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2149 OB34 9 -1.055458 16.000000 - 10 obts 1 C2149 OBT14 10 -1.174258 16.000000 - 11 ob 1 C2149 OB43 11 -1.055458 16.000000 - 12 ob 1 C2149 OB85 12 -1.055458 16.000000 - 13 ob 1 C2149 OB78 13 -1.055458 16.000000 - 14 ob 1 C2149 OB58 14 -1.055458 16.000000 - 15 ob 1 C2149 OB67 15 -1.055458 16.000000 - 16 ob 1 C2149 OB56 16 -1.055458 16.000000 - 17 ob 1 C2149 OB76 17 -1.055458 16.000000 - 18 obts 1 C2149 OBT12 18 -1.174258 16.000000 - 19 ob 1 C2149 OB23 19 -1.055458 16.000000 - 20 obts 1 C2149 OBT21 20 -1.174258 16.000000 - 21 at 1 C2149 AT1 21 1.575000 26.980000 - 22 st 1 C2149 ST4 22 2.100000 28.090000 - 23 st 1 C2149 ST7 23 2.100000 28.090000 - 24 st 1 C2149 ST8 24 2.100000 28.090000 - 25 st 1 C2149 ST5 25 2.100000 28.090000 - 26 st 1 C2149 ST6 26 2.100000 28.090000 - 27 st 1 C2149 ST3 27 2.100000 28.090000 - 28 st 1 C2149 ST2 28 2.100000 28.090000 - 29 ho 1 C2149 HO3 29 0.425000 1.008000 - 30 ho 1 C2149 HO4 30 0.425000 1.008000 - 31 ho 1 C2149 HO2 31 0.425000 1.008000 - 32 ho 1 C2149 HO1 32 0.425000 1.008000 - 33 ohs 1 C2149 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2149 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2149 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2149 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2149 AO4 37 1.575000 26.980000 - 38 fe2 1 C2149 FE23 38 1.360000 55.850000 - 39 fe2 1 C2149 FE21 39 1.360000 55.850000 - 40 ao 1 C2149 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2150.gro b/package/ClayCode/data/data/UCS/CD21/C2150.gro deleted file mode 100644 index 94c9460e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2150.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2150 - 40 - 1C2150OBT11 1 0.317 0.847 0.506 - 1C2150OBO44 2 -0.155 0.225 0.507 - 1C2150OBO77 3 -0.053 0.400 0.294 - 1C2150OBO88 4 -0.097 0.125 0.294 - 1C2150OBO55 5 0.202 0.848 0.294 - 1C2150OBO66 6 0.164 0.574 0.294 - 1C2150OBO33 7 0.062 0.399 0.506 - 1C2150OBO22 8 0.106 0.673 0.507 - 1C2150 OB34 9 -0.031 0.293 0.730 - 1C2150OBT14 10 0.316 0.988 0.729 - 1C2150 OB43 11 0.229 0.342 0.706 - 1C2150 OB85 12 -0.221 0.057 0.070 - 1C2150 OB78 13 -0.052 0.259 0.071 - 1C2150 OB58 14 0.035 0.008 0.095 - 1C2150 OB67 15 0.040 0.505 0.070 - 1C2150 OB56 16 0.209 0.707 0.071 - 1C2150 OB76 17 0.296 0.457 0.095 - 1C2150OBT12 18 0.229 0.742 0.730 - 1C2150 OB23 19 0.061 0.539 0.729 - 1C2150OBT21 20 0.490 0.790 0.706 - 1C2150 AT1 21 0.336 0.840 0.668 - 1C2150 ST4 22 -0.170 0.238 0.669 - 1C2150 ST7 23 -0.072 0.407 0.132 - 1C2150 ST8 24 -0.082 0.112 0.131 - 1C2150 ST5 25 0.183 0.856 0.132 - 1C2150 ST6 26 0.179 0.561 0.131 - 1C2150 ST3 27 0.081 0.391 0.668 - 1C2150 ST2 28 0.091 0.686 0.669 - 1C2150 HO3 29 0.084 0.120 0.595 - 1C2150 HO4 30 0.181 0.230 0.205 - 1C2150 HO2 31 0.441 0.679 0.205 - 1C2150 HO1 32 0.344 0.568 0.595 - 1C2150 OHS3 33 0.101 0.122 0.499 - 1C2150 OHS4 34 0.163 0.228 0.301 - 1C2150 OHS2 35 0.424 0.677 0.301 - 1C2150 OHS1 36 0.362 0.570 0.499 - 1C2150 AO4 37 0.260 0.101 0.400 - 1C2150 FE23 38 0.004 0.249 0.400 - 1C2150 MGO1 39 0.265 0.698 0.400 - 1C2150 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2150.itp b/package/ClayCode/data/data/UCS/CD21/C2150.itp deleted file mode 100644 index 73df77a2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2150.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2150 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2150 OBT11 1 -1.174258 16.000000 - 2 obos 1 C2150 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2150 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2150 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2150 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2150 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2150 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2150 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2150 OB34 9 -1.055458 16.000000 - 10 obts 1 C2150 OBT14 10 -1.174258 16.000000 - 11 ob 1 C2150 OB43 11 -1.055458 16.000000 - 12 ob 1 C2150 OB85 12 -1.055458 16.000000 - 13 ob 1 C2150 OB78 13 -1.055458 16.000000 - 14 ob 1 C2150 OB58 14 -1.055458 16.000000 - 15 ob 1 C2150 OB67 15 -1.055458 16.000000 - 16 ob 1 C2150 OB56 16 -1.055458 16.000000 - 17 ob 1 C2150 OB76 17 -1.055458 16.000000 - 18 obts 1 C2150 OBT12 18 -1.174258 16.000000 - 19 ob 1 C2150 OB23 19 -1.055458 16.000000 - 20 obts 1 C2150 OBT21 20 -1.174258 16.000000 - 21 at 1 C2150 AT1 21 1.575000 26.980000 - 22 st 1 C2150 ST4 22 2.100000 28.090000 - 23 st 1 C2150 ST7 23 2.100000 28.090000 - 24 st 1 C2150 ST8 24 2.100000 28.090000 - 25 st 1 C2150 ST5 25 2.100000 28.090000 - 26 st 1 C2150 ST6 26 2.100000 28.090000 - 27 st 1 C2150 ST3 27 2.100000 28.090000 - 28 st 1 C2150 ST2 28 2.100000 28.090000 - 29 ho 1 C2150 HO3 29 0.425000 1.008000 - 30 ho 1 C2150 HO4 30 0.425000 1.008000 - 31 ho 1 C2150 HO2 31 0.425000 1.008000 - 32 ho 1 C2150 HO1 32 0.425000 1.008000 - 33 ohs 1 C2150 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2150 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2150 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2150 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2150 AO4 37 1.575000 26.980000 - 38 fe2 1 C2150 FE23 38 1.360000 55.850000 - 39 mgo 1 C2150 MGO1 39 1.360000 24.310000 - 40 ao 1 C2150 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2151.gro b/package/ClayCode/data/data/UCS/CD21/C2151.gro deleted file mode 100644 index b9fd3110..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2151.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2151 - 40 - 1C2151OBT11 1 0.317 0.847 0.506 - 1C2151OBO44 2 -0.155 0.225 0.507 - 1C2151OBO77 3 -0.053 0.400 0.294 - 1C2151OBO88 4 -0.097 0.125 0.294 - 1C2151OBO55 5 0.202 0.848 0.294 - 1C2151OBO66 6 0.164 0.574 0.294 - 1C2151OBO33 7 0.062 0.399 0.506 - 1C2151OBO22 8 0.106 0.673 0.507 - 1C2151 OB34 9 -0.031 0.293 0.730 - 1C2151OBT14 10 0.316 0.988 0.729 - 1C2151 OB43 11 0.229 0.342 0.706 - 1C2151 OB85 12 -0.221 0.057 0.070 - 1C2151 OB78 13 -0.052 0.259 0.071 - 1C2151 OB58 14 0.035 0.008 0.095 - 1C2151 OB67 15 0.040 0.505 0.070 - 1C2151 OB56 16 0.209 0.707 0.071 - 1C2151 OB76 17 0.296 0.457 0.095 - 1C2151OBT12 18 0.229 0.742 0.730 - 1C2151 OB23 19 0.061 0.539 0.729 - 1C2151OBT21 20 0.490 0.790 0.706 - 1C2151 AT1 21 0.336 0.840 0.668 - 1C2151 ST4 22 -0.170 0.238 0.669 - 1C2151 ST7 23 -0.072 0.407 0.132 - 1C2151 ST8 24 -0.082 0.112 0.131 - 1C2151 ST5 25 0.183 0.856 0.132 - 1C2151 ST6 26 0.179 0.561 0.131 - 1C2151 ST3 27 0.081 0.391 0.668 - 1C2151 ST2 28 0.091 0.686 0.669 - 1C2151 HO3 29 0.084 0.120 0.595 - 1C2151 HO4 30 0.181 0.230 0.205 - 1C2151 HO2 31 0.441 0.679 0.205 - 1C2151 HO1 32 0.344 0.568 0.595 - 1C2151 OHS3 33 0.101 0.122 0.499 - 1C2151 OHS4 34 0.163 0.228 0.301 - 1C2151 OHS2 35 0.424 0.677 0.301 - 1C2151 OHS1 36 0.362 0.570 0.499 - 1C2151 AO4 37 0.260 0.101 0.400 - 1C2151 MGO3 38 0.004 0.249 0.400 - 1C2151 FE21 39 0.265 0.698 0.400 - 1C2151 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2151.itp b/package/ClayCode/data/data/UCS/CD21/C2151.itp deleted file mode 100644 index 13c9b7e6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2151.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2151 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2151 OBT11 1 -1.174258 16.000000 - 2 obos 1 C2151 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2151 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2151 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2151 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2151 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2151 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2151 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2151 OB34 9 -1.055458 16.000000 - 10 obts 1 C2151 OBT14 10 -1.174258 16.000000 - 11 ob 1 C2151 OB43 11 -1.055458 16.000000 - 12 ob 1 C2151 OB85 12 -1.055458 16.000000 - 13 ob 1 C2151 OB78 13 -1.055458 16.000000 - 14 ob 1 C2151 OB58 14 -1.055458 16.000000 - 15 ob 1 C2151 OB67 15 -1.055458 16.000000 - 16 ob 1 C2151 OB56 16 -1.055458 16.000000 - 17 ob 1 C2151 OB76 17 -1.055458 16.000000 - 18 obts 1 C2151 OBT12 18 -1.174258 16.000000 - 19 ob 1 C2151 OB23 19 -1.055458 16.000000 - 20 obts 1 C2151 OBT21 20 -1.174258 16.000000 - 21 at 1 C2151 AT1 21 1.575000 26.980000 - 22 st 1 C2151 ST4 22 2.100000 28.090000 - 23 st 1 C2151 ST7 23 2.100000 28.090000 - 24 st 1 C2151 ST8 24 2.100000 28.090000 - 25 st 1 C2151 ST5 25 2.100000 28.090000 - 26 st 1 C2151 ST6 26 2.100000 28.090000 - 27 st 1 C2151 ST3 27 2.100000 28.090000 - 28 st 1 C2151 ST2 28 2.100000 28.090000 - 29 ho 1 C2151 HO3 29 0.425000 1.008000 - 30 ho 1 C2151 HO4 30 0.425000 1.008000 - 31 ho 1 C2151 HO2 31 0.425000 1.008000 - 32 ho 1 C2151 HO1 32 0.425000 1.008000 - 33 ohs 1 C2151 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2151 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2151 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2151 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2151 AO4 37 1.575000 26.980000 - 38 mgo 1 C2151 MGO3 38 1.360000 24.310000 - 39 fe2 1 C2151 FE21 39 1.360000 55.850000 - 40 ao 1 C2151 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2152.gro b/package/ClayCode/data/data/UCS/CD21/C2152.gro deleted file mode 100644 index e8a07ce3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2152.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2152 - 40 - 1C2152OBT11 1 0.317 0.847 0.506 - 1C2152OBO44 2 -0.155 0.225 0.507 - 1C2152OBO77 3 -0.053 0.400 0.294 - 1C2152OBO88 4 -0.097 0.125 0.294 - 1C2152OBO55 5 0.202 0.848 0.294 - 1C2152OBO66 6 0.164 0.574 0.294 - 1C2152OBO33 7 0.062 0.399 0.506 - 1C2152OBO22 8 0.106 0.673 0.507 - 1C2152 OB34 9 -0.031 0.293 0.730 - 1C2152OBT14 10 0.316 0.988 0.729 - 1C2152 OB43 11 0.229 0.342 0.706 - 1C2152 OB85 12 -0.221 0.057 0.070 - 1C2152 OB78 13 -0.052 0.259 0.071 - 1C2152 OB58 14 0.035 0.008 0.095 - 1C2152 OB67 15 0.040 0.505 0.070 - 1C2152 OB56 16 0.209 0.707 0.071 - 1C2152 OB76 17 0.296 0.457 0.095 - 1C2152OBT12 18 0.229 0.742 0.730 - 1C2152 OB23 19 0.061 0.539 0.729 - 1C2152OBT21 20 0.490 0.790 0.706 - 1C2152 AT1 21 0.336 0.840 0.668 - 1C2152 ST4 22 -0.170 0.238 0.669 - 1C2152 ST7 23 -0.072 0.407 0.132 - 1C2152 ST8 24 -0.082 0.112 0.131 - 1C2152 ST5 25 0.183 0.856 0.132 - 1C2152 ST6 26 0.179 0.561 0.131 - 1C2152 ST3 27 0.081 0.391 0.668 - 1C2152 ST2 28 0.091 0.686 0.669 - 1C2152 HO3 29 0.084 0.120 0.595 - 1C2152 HO4 30 0.181 0.230 0.205 - 1C2152 HO2 31 0.441 0.679 0.205 - 1C2152 HO1 32 0.344 0.568 0.595 - 1C2152 OHS3 33 0.101 0.122 0.499 - 1C2152 OHS4 34 0.163 0.228 0.301 - 1C2152 OHS2 35 0.424 0.677 0.301 - 1C2152 OHS1 36 0.362 0.570 0.499 - 1C2152 AO4 37 0.260 0.101 0.400 - 1C2152 MGO3 38 0.004 0.249 0.400 - 1C2152 MGO1 39 0.265 0.698 0.400 - 1C2152 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2152.itp b/package/ClayCode/data/data/UCS/CD21/C2152.itp deleted file mode 100644 index 2f0dbc07..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2152.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2152 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2152 OBT11 1 -1.174258 16.000000 - 2 obos 1 C2152 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2152 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2152 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2152 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2152 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2152 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2152 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2152 OB34 9 -1.055458 16.000000 - 10 obts 1 C2152 OBT14 10 -1.174258 16.000000 - 11 ob 1 C2152 OB43 11 -1.055458 16.000000 - 12 ob 1 C2152 OB85 12 -1.055458 16.000000 - 13 ob 1 C2152 OB78 13 -1.055458 16.000000 - 14 ob 1 C2152 OB58 14 -1.055458 16.000000 - 15 ob 1 C2152 OB67 15 -1.055458 16.000000 - 16 ob 1 C2152 OB56 16 -1.055458 16.000000 - 17 ob 1 C2152 OB76 17 -1.055458 16.000000 - 18 obts 1 C2152 OBT12 18 -1.174258 16.000000 - 19 ob 1 C2152 OB23 19 -1.055458 16.000000 - 20 obts 1 C2152 OBT21 20 -1.174258 16.000000 - 21 at 1 C2152 AT1 21 1.575000 26.980000 - 22 st 1 C2152 ST4 22 2.100000 28.090000 - 23 st 1 C2152 ST7 23 2.100000 28.090000 - 24 st 1 C2152 ST8 24 2.100000 28.090000 - 25 st 1 C2152 ST5 25 2.100000 28.090000 - 26 st 1 C2152 ST6 26 2.100000 28.090000 - 27 st 1 C2152 ST3 27 2.100000 28.090000 - 28 st 1 C2152 ST2 28 2.100000 28.090000 - 29 ho 1 C2152 HO3 29 0.425000 1.008000 - 30 ho 1 C2152 HO4 30 0.425000 1.008000 - 31 ho 1 C2152 HO2 31 0.425000 1.008000 - 32 ho 1 C2152 HO1 32 0.425000 1.008000 - 33 ohs 1 C2152 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2152 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2152 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2152 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2152 AO4 37 1.575000 26.980000 - 38 mgo 1 C2152 MGO3 38 1.360000 24.310000 - 39 mgo 1 C2152 MGO1 39 1.360000 24.310000 - 40 ao 1 C2152 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2153.gro b/package/ClayCode/data/data/UCS/CD21/C2153.gro deleted file mode 100644 index 0580138b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2153.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2153 - 40 - 1C2153 OB11 1 0.317 0.847 0.506 - 1C2153 OB44 2 -0.155 0.225 0.507 - 1C2153 OB77 3 -0.053 0.400 0.294 - 1C2153OBT88 4 -0.097 0.125 0.294 - 1C2153 OB55 5 0.202 0.848 0.294 - 1C2153OBT66 6 0.164 0.574 0.294 - 1C2153OBT33 7 0.062 0.399 0.506 - 1C2153 OB22 8 0.106 0.673 0.507 - 1C2153OBT34 9 -0.031 0.293 0.730 - 1C2153 OB14 10 0.316 0.988 0.729 - 1C2153OBT43 11 0.229 0.342 0.706 - 1C2153OBT85 12 -0.221 0.057 0.070 - 1C2153OBT78 13 -0.052 0.259 0.071 - 1C2153OBT58 14 0.035 0.008 0.095 - 1C2153OBT67 15 0.040 0.505 0.070 - 1C2153OBT56 16 0.209 0.707 0.071 - 1C2153OBT76 17 0.296 0.457 0.095 - 1C2153 OB12 18 0.229 0.742 0.730 - 1C2153OBT23 19 0.061 0.539 0.729 - 1C2153 OB21 20 0.490 0.790 0.706 - 1C2153 ST1 21 0.336 0.840 0.668 - 1C2153 ST4 22 -0.170 0.238 0.669 - 1C2153 ST7 23 -0.072 0.407 0.132 - 1C2153 AT8 24 -0.082 0.112 0.131 - 1C2153 ST5 25 0.183 0.856 0.132 - 1C2153 AT6 26 0.179 0.561 0.131 - 1C2153 AT3 27 0.081 0.391 0.668 - 1C2153 ST2 28 0.091 0.686 0.669 - 1C2153 HO3 29 0.084 0.120 0.595 - 1C2153 HO4 30 0.181 0.230 0.205 - 1C2153 HO2 31 0.441 0.679 0.205 - 1C2153 HO1 32 0.344 0.568 0.595 - 1C2153 OH3 33 0.101 0.122 0.499 - 1C2153 OH4 34 0.163 0.228 0.301 - 1C2153 OH2 35 0.424 0.677 0.301 - 1C2153 OH1 36 0.362 0.570 0.499 - 1C2153 AO4 37 0.260 0.101 0.400 - 1C2153 AO3 38 0.004 0.249 0.400 - 1C2153 AO1 39 0.265 0.698 0.400 - 1C2153 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2153.itp b/package/ClayCode/data/data/UCS/CD21/C2153.itp deleted file mode 100644 index e80a5235..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2153.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2153 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2153 OB11 1 -1.049975 16.000000 - 2 ob 1 C2153 OB44 2 -1.049975 16.000000 - 3 ob 1 C2153 OB77 3 -1.049975 16.000000 - 4 obts 1 C2153 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2153 OB55 5 -1.049975 16.000000 - 6 obts 1 C2153 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2153 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2153 OB22 8 -1.049975 16.000000 - 9 obts 1 C2153 OBT34 9 -1.168775 16.000000 - 10 ob 1 C2153 OB14 10 -1.049975 16.000000 - 11 obts 1 C2153 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2153 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2153 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2153 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2153 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2153 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2153 OBT76 17 -1.168775 16.000000 - 18 ob 1 C2153 OB12 18 -1.049975 16.000000 - 19 obts 1 C2153 OBT23 19 -1.168775 16.000000 - 20 ob 1 C2153 OB21 20 -1.049975 16.000000 - 21 st 1 C2153 ST1 21 2.100000 28.090000 - 22 st 1 C2153 ST4 22 2.100000 28.090000 - 23 st 1 C2153 ST7 23 2.100000 28.090000 - 24 at 1 C2153 AT8 24 1.575000 26.980000 - 25 st 1 C2153 ST5 25 2.100000 28.090000 - 26 at 1 C2153 AT6 26 1.575000 26.980000 - 27 at 1 C2153 AT3 27 1.575000 26.980000 - 28 st 1 C2153 ST2 28 2.100000 28.090000 - 29 ho 1 C2153 HO3 29 0.425000 1.008000 - 30 ho 1 C2153 HO4 30 0.425000 1.008000 - 31 ho 1 C2153 HO2 31 0.425000 1.008000 - 32 ho 1 C2153 HO1 32 0.425000 1.008000 - 33 oh 1 C2153 OH3 33 -0.949975 16.000000 - 34 oh 1 C2153 OH4 34 -0.949975 16.000000 - 35 oh 1 C2153 OH2 35 -0.949975 16.000000 - 36 oh 1 C2153 OH1 36 -0.949975 16.000000 - 37 ao 1 C2153 AO4 37 1.575000 26.980000 - 38 ao 1 C2153 AO3 38 1.575000 26.980000 - 39 ao 1 C2153 AO1 39 1.575000 26.980000 - 40 ao 1 C2153 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2154.gro b/package/ClayCode/data/data/UCS/CD21/C2154.gro deleted file mode 100644 index a41d0bc0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2154.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2154 - 40 - 1C2154OBT11 1 0.317 0.847 0.506 - 1C2154 OB44 2 -0.155 0.225 0.507 - 1C2154 OB77 3 -0.053 0.400 0.294 - 1C2154OBT88 4 -0.097 0.125 0.294 - 1C2154 OB55 5 0.202 0.848 0.294 - 1C2154 OB66 6 0.164 0.574 0.294 - 1C2154OBT33 7 0.062 0.399 0.506 - 1C2154 OB22 8 0.106 0.673 0.507 - 1C2154OBT34 9 -0.031 0.293 0.730 - 1C2154OBT14 10 0.316 0.988 0.729 - 1C2154OBT43 11 0.229 0.342 0.706 - 1C2154OBT85 12 -0.221 0.057 0.070 - 1C2154OBT78 13 -0.052 0.259 0.071 - 1C2154OBT58 14 0.035 0.008 0.095 - 1C2154 OB67 15 0.040 0.505 0.070 - 1C2154 OB56 16 0.209 0.707 0.071 - 1C2154 OB76 17 0.296 0.457 0.095 - 1C2154OBT12 18 0.229 0.742 0.730 - 1C2154OBT23 19 0.061 0.539 0.729 - 1C2154OBT21 20 0.490 0.790 0.706 - 1C2154 FET1 21 0.336 0.840 0.668 - 1C2154 ST4 22 -0.170 0.238 0.669 - 1C2154 ST7 23 -0.072 0.407 0.132 - 1C2154 AT8 24 -0.082 0.112 0.131 - 1C2154 ST5 25 0.183 0.856 0.132 - 1C2154 ST6 26 0.179 0.561 0.131 - 1C2154 AT3 27 0.081 0.391 0.668 - 1C2154 ST2 28 0.091 0.686 0.669 - 1C2154 HO3 29 0.084 0.120 0.595 - 1C2154 HO4 30 0.181 0.230 0.205 - 1C2154 HO2 31 0.441 0.679 0.205 - 1C2154 HO1 32 0.344 0.568 0.595 - 1C2154 OH3 33 0.101 0.122 0.499 - 1C2154 OH4 34 0.163 0.228 0.301 - 1C2154 OH2 35 0.424 0.677 0.301 - 1C2154 OH1 36 0.362 0.570 0.499 - 1C2154 AO4 37 0.260 0.101 0.400 - 1C2154 AO3 38 0.004 0.249 0.400 - 1C2154 AO1 39 0.265 0.698 0.400 - 1C2154 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2154.itp b/package/ClayCode/data/data/UCS/CD21/C2154.itp deleted file mode 100644 index 5146f3c5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2154.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2154 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2154 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2154 OB44 2 -1.049975 16.000000 - 3 ob 1 C2154 OB77 3 -1.049975 16.000000 - 4 obts 1 C2154 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2154 OB55 5 -1.049975 16.000000 - 6 ob 1 C2154 OB66 6 -1.049975 16.000000 - 7 obts 1 C2154 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2154 OB22 8 -1.049975 16.000000 - 9 obts 1 C2154 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2154 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2154 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2154 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2154 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2154 OBT58 14 -1.168775 16.000000 - 15 ob 1 C2154 OB67 15 -1.049975 16.000000 - 16 ob 1 C2154 OB56 16 -1.049975 16.000000 - 17 ob 1 C2154 OB76 17 -1.049975 16.000000 - 18 obts 1 C2154 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2154 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2154 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2154 FET1 21 1.575000 55.850000 - 22 st 1 C2154 ST4 22 2.100000 28.090000 - 23 st 1 C2154 ST7 23 2.100000 28.090000 - 24 at 1 C2154 AT8 24 1.575000 26.980000 - 25 st 1 C2154 ST5 25 2.100000 28.090000 - 26 st 1 C2154 ST6 26 2.100000 28.090000 - 27 at 1 C2154 AT3 27 1.575000 26.980000 - 28 st 1 C2154 ST2 28 2.100000 28.090000 - 29 ho 1 C2154 HO3 29 0.425000 1.008000 - 30 ho 1 C2154 HO4 30 0.425000 1.008000 - 31 ho 1 C2154 HO2 31 0.425000 1.008000 - 32 ho 1 C2154 HO1 32 0.425000 1.008000 - 33 oh 1 C2154 OH3 33 -0.949975 16.000000 - 34 oh 1 C2154 OH4 34 -0.949975 16.000000 - 35 oh 1 C2154 OH2 35 -0.949975 16.000000 - 36 oh 1 C2154 OH1 36 -0.949975 16.000000 - 37 ao 1 C2154 AO4 37 1.575000 26.980000 - 38 ao 1 C2154 AO3 38 1.575000 26.980000 - 39 ao 1 C2154 AO1 39 1.575000 26.980000 - 40 ao 1 C2154 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2155.gro b/package/ClayCode/data/data/UCS/CD21/C2155.gro deleted file mode 100644 index 1f6e3b5b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2155.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2155 - 40 - 1C2155 OB11 1 0.317 0.847 0.506 - 1C2155 OB44 2 -0.155 0.225 0.507 - 1C2155 OB77 3 -0.053 0.400 0.294 - 1C2155OBT88 4 -0.097 0.125 0.294 - 1C2155 OB55 5 0.202 0.848 0.294 - 1C2155OBT66 6 0.164 0.574 0.294 - 1C2155OBT33 7 0.062 0.399 0.506 - 1C2155 OB22 8 0.106 0.673 0.507 - 1C2155OBT34 9 -0.031 0.293 0.730 - 1C2155 OB14 10 0.316 0.988 0.729 - 1C2155OBT43 11 0.229 0.342 0.706 - 1C2155OBT85 12 -0.221 0.057 0.070 - 1C2155OBT78 13 -0.052 0.259 0.071 - 1C2155OBT58 14 0.035 0.008 0.095 - 1C2155OBT67 15 0.040 0.505 0.070 - 1C2155OBT56 16 0.209 0.707 0.071 - 1C2155OBT76 17 0.296 0.457 0.095 - 1C2155 OB12 18 0.229 0.742 0.730 - 1C2155OBT23 19 0.061 0.539 0.729 - 1C2155 OB21 20 0.490 0.790 0.706 - 1C2155 ST1 21 0.336 0.840 0.668 - 1C2155 ST4 22 -0.170 0.238 0.669 - 1C2155 ST7 23 -0.072 0.407 0.132 - 1C2155 AT8 24 -0.082 0.112 0.131 - 1C2155 ST5 25 0.183 0.856 0.132 - 1C2155 FET6 26 0.179 0.561 0.131 - 1C2155 AT3 27 0.081 0.391 0.668 - 1C2155 ST2 28 0.091 0.686 0.669 - 1C2155 HO3 29 0.084 0.120 0.595 - 1C2155 HO4 30 0.181 0.230 0.205 - 1C2155 HO2 31 0.441 0.679 0.205 - 1C2155 HO1 32 0.344 0.568 0.595 - 1C2155 OH3 33 0.101 0.122 0.499 - 1C2155 OH4 34 0.163 0.228 0.301 - 1C2155 OH2 35 0.424 0.677 0.301 - 1C2155 OH1 36 0.362 0.570 0.499 - 1C2155 AO4 37 0.260 0.101 0.400 - 1C2155 AO3 38 0.004 0.249 0.400 - 1C2155 AO1 39 0.265 0.698 0.400 - 1C2155 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2155.itp b/package/ClayCode/data/data/UCS/CD21/C2155.itp deleted file mode 100644 index d8b6f630..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2155.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2155 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2155 OB11 1 -1.049975 16.000000 - 2 ob 1 C2155 OB44 2 -1.049975 16.000000 - 3 ob 1 C2155 OB77 3 -1.049975 16.000000 - 4 obts 1 C2155 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2155 OB55 5 -1.049975 16.000000 - 6 obts 1 C2155 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2155 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2155 OB22 8 -1.049975 16.000000 - 9 obts 1 C2155 OBT34 9 -1.168775 16.000000 - 10 ob 1 C2155 OB14 10 -1.049975 16.000000 - 11 obts 1 C2155 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2155 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2155 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2155 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2155 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2155 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2155 OBT76 17 -1.168775 16.000000 - 18 ob 1 C2155 OB12 18 -1.049975 16.000000 - 19 obts 1 C2155 OBT23 19 -1.168775 16.000000 - 20 ob 1 C2155 OB21 20 -1.049975 16.000000 - 21 st 1 C2155 ST1 21 2.100000 28.090000 - 22 st 1 C2155 ST4 22 2.100000 28.090000 - 23 st 1 C2155 ST7 23 2.100000 28.090000 - 24 at 1 C2155 AT8 24 1.575000 26.980000 - 25 st 1 C2155 ST5 25 2.100000 28.090000 - 26 fet 1 C2155 FET6 26 1.575000 55.850000 - 27 at 1 C2155 AT3 27 1.575000 26.980000 - 28 st 1 C2155 ST2 28 2.100000 28.090000 - 29 ho 1 C2155 HO3 29 0.425000 1.008000 - 30 ho 1 C2155 HO4 30 0.425000 1.008000 - 31 ho 1 C2155 HO2 31 0.425000 1.008000 - 32 ho 1 C2155 HO1 32 0.425000 1.008000 - 33 oh 1 C2155 OH3 33 -0.949975 16.000000 - 34 oh 1 C2155 OH4 34 -0.949975 16.000000 - 35 oh 1 C2155 OH2 35 -0.949975 16.000000 - 36 oh 1 C2155 OH1 36 -0.949975 16.000000 - 37 ao 1 C2155 AO4 37 1.575000 26.980000 - 38 ao 1 C2155 AO3 38 1.575000 26.980000 - 39 ao 1 C2155 AO1 39 1.575000 26.980000 - 40 ao 1 C2155 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2156.gro b/package/ClayCode/data/data/UCS/CD21/C2156.gro deleted file mode 100644 index 2da9632c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2156.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2156 - 40 - 1C2156 OB11 1 0.317 0.847 0.506 - 1C2156 OB44 2 -0.155 0.225 0.507 - 1C2156 OB77 3 -0.053 0.400 0.294 - 1C2156OBT88 4 -0.097 0.125 0.294 - 1C2156 OB55 5 0.202 0.848 0.294 - 1C2156 OB66 6 0.164 0.574 0.294 - 1C2156OBT33 7 0.062 0.399 0.506 - 1C2156 OB22 8 0.106 0.673 0.507 - 1C2156OBT34 9 -0.031 0.293 0.730 - 1C2156 OB14 10 0.316 0.988 0.729 - 1C2156OBT43 11 0.229 0.342 0.706 - 1C2156OBT85 12 -0.221 0.057 0.070 - 1C2156OBT78 13 -0.052 0.259 0.071 - 1C2156OBT58 14 0.035 0.008 0.095 - 1C2156 OB67 15 0.040 0.505 0.070 - 1C2156 OB56 16 0.209 0.707 0.071 - 1C2156 OB76 17 0.296 0.457 0.095 - 1C2156 OB12 18 0.229 0.742 0.730 - 1C2156OBT23 19 0.061 0.539 0.729 - 1C2156 OB21 20 0.490 0.790 0.706 - 1C2156 ST1 21 0.336 0.840 0.668 - 1C2156 ST4 22 -0.170 0.238 0.669 - 1C2156 ST7 23 -0.072 0.407 0.132 - 1C2156 AT8 24 -0.082 0.112 0.131 - 1C2156 ST5 25 0.183 0.856 0.132 - 1C2156 ST6 26 0.179 0.561 0.131 - 1C2156 AT3 27 0.081 0.391 0.668 - 1C2156 ST2 28 0.091 0.686 0.669 - 1C2156 HO3 29 0.084 0.120 0.595 - 1C2156 HO4 30 0.181 0.230 0.205 - 1C2156 HO2 31 0.441 0.679 0.205 - 1C2156 HO1 32 0.344 0.568 0.595 - 1C2156 OH3 33 0.101 0.122 0.499 - 1C2156 OH4 34 0.163 0.228 0.301 - 1C2156 OH2 35 0.424 0.677 0.301 - 1C2156 OH1 36 0.362 0.570 0.499 - 1C2156 AO4 37 0.260 0.101 0.400 - 1C2156 FEO3 38 0.004 0.249 0.400 - 1C2156 AO1 39 0.265 0.698 0.400 - 1C2156 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2156.itp b/package/ClayCode/data/data/UCS/CD21/C2156.itp deleted file mode 100644 index c1e37fd8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2156.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2156 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2156 OB11 1 -1.049983 16.000000 - 2 ob 1 C2156 OB44 2 -1.049983 16.000000 - 3 ob 1 C2156 OB77 3 -1.049983 16.000000 - 4 obts 1 C2156 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2156 OB55 5 -1.049983 16.000000 - 6 ob 1 C2156 OB66 6 -1.049983 16.000000 - 7 obts 1 C2156 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2156 OB22 8 -1.049983 16.000000 - 9 obts 1 C2156 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2156 OB14 10 -1.049983 16.000000 - 11 obts 1 C2156 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2156 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2156 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2156 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2156 OB67 15 -1.049983 16.000000 - 16 ob 1 C2156 OB56 16 -1.049983 16.000000 - 17 ob 1 C2156 OB76 17 -1.049983 16.000000 - 18 ob 1 C2156 OB12 18 -1.049983 16.000000 - 19 obts 1 C2156 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2156 OB21 20 -1.049983 16.000000 - 21 st 1 C2156 ST1 21 2.100000 28.090000 - 22 st 1 C2156 ST4 22 2.100000 28.090000 - 23 st 1 C2156 ST7 23 2.100000 28.090000 - 24 at 1 C2156 AT8 24 1.575000 26.980000 - 25 st 1 C2156 ST5 25 2.100000 28.090000 - 26 st 1 C2156 ST6 26 2.100000 28.090000 - 27 at 1 C2156 AT3 27 1.575000 26.980000 - 28 st 1 C2156 ST2 28 2.100000 28.090000 - 29 ho 1 C2156 HO3 29 0.425000 1.008000 - 30 ho 1 C2156 HO4 30 0.425000 1.008000 - 31 ho 1 C2156 HO2 31 0.425000 1.008000 - 32 ho 1 C2156 HO1 32 0.425000 1.008000 - 33 oh 1 C2156 OH3 33 -0.949985 16.000000 - 34 oh 1 C2156 OH4 34 -0.949985 16.000000 - 35 oh 1 C2156 OH2 35 -0.949985 16.000000 - 36 oh 1 C2156 OH1 36 -0.949985 16.000000 - 37 ao 1 C2156 AO4 37 1.575000 26.980000 - 38 feo 1 C2156 FEO3 38 1.575000 55.850000 - 39 ao 1 C2156 AO1 39 1.575000 26.980000 - 40 ao 1 C2156 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2157.gro b/package/ClayCode/data/data/UCS/CD21/C2157.gro deleted file mode 100644 index c1c1cc03..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2157.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2157 - 40 - 1C2157 OB11 1 0.317 0.847 0.506 - 1C2157 OB44 2 -0.155 0.225 0.507 - 1C2157 OB77 3 -0.053 0.400 0.294 - 1C2157OBT88 4 -0.097 0.125 0.294 - 1C2157 OB55 5 0.202 0.848 0.294 - 1C2157 OB66 6 0.164 0.574 0.294 - 1C2157OBT33 7 0.062 0.399 0.506 - 1C2157 OB22 8 0.106 0.673 0.507 - 1C2157OBT34 9 -0.031 0.293 0.730 - 1C2157 OB14 10 0.316 0.988 0.729 - 1C2157OBT43 11 0.229 0.342 0.706 - 1C2157OBT85 12 -0.221 0.057 0.070 - 1C2157OBT78 13 -0.052 0.259 0.071 - 1C2157OBT58 14 0.035 0.008 0.095 - 1C2157 OB67 15 0.040 0.505 0.070 - 1C2157 OB56 16 0.209 0.707 0.071 - 1C2157 OB76 17 0.296 0.457 0.095 - 1C2157 OB12 18 0.229 0.742 0.730 - 1C2157OBT23 19 0.061 0.539 0.729 - 1C2157 OB21 20 0.490 0.790 0.706 - 1C2157 ST1 21 0.336 0.840 0.668 - 1C2157 ST4 22 -0.170 0.238 0.669 - 1C2157 ST7 23 -0.072 0.407 0.132 - 1C2157 AT8 24 -0.082 0.112 0.131 - 1C2157 ST5 25 0.183 0.856 0.132 - 1C2157 ST6 26 0.179 0.561 0.131 - 1C2157 AT3 27 0.081 0.391 0.668 - 1C2157 ST2 28 0.091 0.686 0.669 - 1C2157 HO3 29 0.084 0.120 0.595 - 1C2157 HO4 30 0.181 0.230 0.205 - 1C2157 HO2 31 0.441 0.679 0.205 - 1C2157 HO1 32 0.344 0.568 0.595 - 1C2157 OH3 33 0.101 0.122 0.499 - 1C2157 OH4 34 0.163 0.228 0.301 - 1C2157 OH2 35 0.424 0.677 0.301 - 1C2157 OH1 36 0.362 0.570 0.499 - 1C2157 AO4 37 0.260 0.101 0.400 - 1C2157 AO3 38 0.004 0.249 0.400 - 1C2157 FEO1 39 0.265 0.698 0.400 - 1C2157 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2157.itp b/package/ClayCode/data/data/UCS/CD21/C2157.itp deleted file mode 100644 index 75991b89..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2157.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2157 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2157 OB11 1 -1.049983 16.000000 - 2 ob 1 C2157 OB44 2 -1.049983 16.000000 - 3 ob 1 C2157 OB77 3 -1.049983 16.000000 - 4 obts 1 C2157 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2157 OB55 5 -1.049983 16.000000 - 6 ob 1 C2157 OB66 6 -1.049983 16.000000 - 7 obts 1 C2157 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2157 OB22 8 -1.049983 16.000000 - 9 obts 1 C2157 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2157 OB14 10 -1.049983 16.000000 - 11 obts 1 C2157 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2157 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2157 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2157 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2157 OB67 15 -1.049983 16.000000 - 16 ob 1 C2157 OB56 16 -1.049983 16.000000 - 17 ob 1 C2157 OB76 17 -1.049983 16.000000 - 18 ob 1 C2157 OB12 18 -1.049983 16.000000 - 19 obts 1 C2157 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2157 OB21 20 -1.049983 16.000000 - 21 st 1 C2157 ST1 21 2.100000 28.090000 - 22 st 1 C2157 ST4 22 2.100000 28.090000 - 23 st 1 C2157 ST7 23 2.100000 28.090000 - 24 at 1 C2157 AT8 24 1.575000 26.980000 - 25 st 1 C2157 ST5 25 2.100000 28.090000 - 26 st 1 C2157 ST6 26 2.100000 28.090000 - 27 at 1 C2157 AT3 27 1.575000 26.980000 - 28 st 1 C2157 ST2 28 2.100000 28.090000 - 29 ho 1 C2157 HO3 29 0.425000 1.008000 - 30 ho 1 C2157 HO4 30 0.425000 1.008000 - 31 ho 1 C2157 HO2 31 0.425000 1.008000 - 32 ho 1 C2157 HO1 32 0.425000 1.008000 - 33 oh 1 C2157 OH3 33 -0.949985 16.000000 - 34 oh 1 C2157 OH4 34 -0.949985 16.000000 - 35 oh 1 C2157 OH2 35 -0.949985 16.000000 - 36 oh 1 C2157 OH1 36 -0.949985 16.000000 - 37 ao 1 C2157 AO4 37 1.575000 26.980000 - 38 ao 1 C2157 AO3 38 1.575000 26.980000 - 39 feo 1 C2157 FEO1 39 1.575000 55.850000 - 40 ao 1 C2157 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2158.gro b/package/ClayCode/data/data/UCS/CD21/C2158.gro deleted file mode 100644 index e1848b47..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2158.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2158 - 40 - 1C2158 OB11 1 0.317 0.847 0.506 - 1C2158OBO44 2 -0.155 0.225 0.507 - 1C2158OBO77 3 -0.053 0.400 0.294 - 1C2158OBT88 4 -0.097 0.125 0.294 - 1C2158 OB55 5 0.202 0.848 0.294 - 1C2158 OB66 6 0.164 0.574 0.294 - 1C2158OBT33 7 0.062 0.399 0.506 - 1C2158 OB22 8 0.106 0.673 0.507 - 1C2158OBT34 9 -0.031 0.293 0.730 - 1C2158 OB14 10 0.316 0.988 0.729 - 1C2158OBT43 11 0.229 0.342 0.706 - 1C2158OBT85 12 -0.221 0.057 0.070 - 1C2158OBT78 13 -0.052 0.259 0.071 - 1C2158OBT58 14 0.035 0.008 0.095 - 1C2158 OB67 15 0.040 0.505 0.070 - 1C2158 OB56 16 0.209 0.707 0.071 - 1C2158 OB76 17 0.296 0.457 0.095 - 1C2158 OB12 18 0.229 0.742 0.730 - 1C2158OBT23 19 0.061 0.539 0.729 - 1C2158 OB21 20 0.490 0.790 0.706 - 1C2158 ST1 21 0.336 0.840 0.668 - 1C2158 ST4 22 -0.170 0.238 0.669 - 1C2158 ST7 23 -0.072 0.407 0.132 - 1C2158 AT8 24 -0.082 0.112 0.131 - 1C2158 ST5 25 0.183 0.856 0.132 - 1C2158 ST6 26 0.179 0.561 0.131 - 1C2158 AT3 27 0.081 0.391 0.668 - 1C2158 ST2 28 0.091 0.686 0.669 - 1C2158 HO3 29 0.084 0.120 0.595 - 1C2158 HO4 30 0.181 0.230 0.205 - 1C2158 HO2 31 0.441 0.679 0.205 - 1C2158 HO1 32 0.344 0.568 0.595 - 1C2158 OHS3 33 0.101 0.122 0.499 - 1C2158 OHS4 34 0.163 0.228 0.301 - 1C2158 OH2 35 0.424 0.677 0.301 - 1C2158 OH1 36 0.362 0.570 0.499 - 1C2158 AO4 37 0.260 0.101 0.400 - 1C2158 FE23 38 0.004 0.249 0.400 - 1C2158 AO1 39 0.265 0.698 0.400 - 1C2158 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2158.itp b/package/ClayCode/data/data/UCS/CD21/C2158.itp deleted file mode 100644 index 0fb696a0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2158.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2158 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2158 OB11 1 -1.060892 16.000000 - 2 obos 1 C2158 OBO44 2 -1.191692 16.000000 - 3 obos 1 C2158 OBO77 3 -1.191692 16.000000 - 4 obts 1 C2158 OBT88 4 -1.179692 16.000000 - 5 ob 1 C2158 OB55 5 -1.060892 16.000000 - 6 ob 1 C2158 OB66 6 -1.060892 16.000000 - 7 obts 1 C2158 OBT33 7 -1.179692 16.000000 - 8 ob 1 C2158 OB22 8 -1.060892 16.000000 - 9 obts 1 C2158 OBT34 9 -1.179692 16.000000 - 10 ob 1 C2158 OB14 10 -1.060892 16.000000 - 11 obts 1 C2158 OBT43 11 -1.179692 16.000000 - 12 obts 1 C2158 OBT85 12 -1.179692 16.000000 - 13 obts 1 C2158 OBT78 13 -1.179692 16.000000 - 14 obts 1 C2158 OBT58 14 -1.179692 16.000000 - 15 ob 1 C2158 OB67 15 -1.060892 16.000000 - 16 ob 1 C2158 OB56 16 -1.060892 16.000000 - 17 ob 1 C2158 OB76 17 -1.060892 16.000000 - 18 ob 1 C2158 OB12 18 -1.060892 16.000000 - 19 obts 1 C2158 OBT23 19 -1.179692 16.000000 - 20 ob 1 C2158 OB21 20 -1.060892 16.000000 - 21 st 1 C2158 ST1 21 2.100000 28.090000 - 22 st 1 C2158 ST4 22 2.100000 28.090000 - 23 st 1 C2158 ST7 23 2.100000 28.090000 - 24 at 1 C2158 AT8 24 1.575000 26.980000 - 25 st 1 C2158 ST5 25 2.100000 28.090000 - 26 st 1 C2158 ST6 26 2.100000 28.090000 - 27 at 1 C2158 AT3 27 1.575000 26.980000 - 28 st 1 C2158 ST2 28 2.100000 28.090000 - 29 ho 1 C2158 HO3 29 0.425000 1.008000 - 30 ho 1 C2158 HO4 30 0.425000 1.008000 - 31 ho 1 C2158 HO2 31 0.425000 1.008000 - 32 ho 1 C2158 HO1 32 0.425000 1.008000 - 33 ohs 1 C2158 OHS3 33 -1.091690 16.000000 - 34 ohs 1 C2158 OHS4 34 -1.091690 16.000000 - 35 oh 1 C2158 OH2 35 -0.960890 16.000000 - 36 oh 1 C2158 OH1 36 -0.960890 16.000000 - 37 ao 1 C2158 AO4 37 1.575000 26.980000 - 38 fe2 1 C2158 FE23 38 1.360000 55.850000 - 39 ao 1 C2158 AO1 39 1.575000 26.980000 - 40 ao 1 C2158 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2159.gro b/package/ClayCode/data/data/UCS/CD21/C2159.gro deleted file mode 100644 index ccd19f1f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2159.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2159 - 40 - 1C2159OBO11 1 0.317 0.847 0.506 - 1C2159 OB44 2 -0.155 0.225 0.507 - 1C2159 OB77 3 -0.053 0.400 0.294 - 1C2159OBT88 4 -0.097 0.125 0.294 - 1C2159OBO55 5 0.202 0.848 0.294 - 1C2159OBO66 6 0.164 0.574 0.294 - 1C2159OBT33 7 0.062 0.399 0.506 - 1C2159OBO22 8 0.106 0.673 0.507 - 1C2159OBT34 9 -0.031 0.293 0.730 - 1C2159 OB14 10 0.316 0.988 0.729 - 1C2159OBT43 11 0.229 0.342 0.706 - 1C2159OBT85 12 -0.221 0.057 0.070 - 1C2159OBT78 13 -0.052 0.259 0.071 - 1C2159OBT58 14 0.035 0.008 0.095 - 1C2159 OB67 15 0.040 0.505 0.070 - 1C2159 OB56 16 0.209 0.707 0.071 - 1C2159 OB76 17 0.296 0.457 0.095 - 1C2159 OB12 18 0.229 0.742 0.730 - 1C2159OBT23 19 0.061 0.539 0.729 - 1C2159 OB21 20 0.490 0.790 0.706 - 1C2159 ST1 21 0.336 0.840 0.668 - 1C2159 ST4 22 -0.170 0.238 0.669 - 1C2159 ST7 23 -0.072 0.407 0.132 - 1C2159 AT8 24 -0.082 0.112 0.131 - 1C2159 ST5 25 0.183 0.856 0.132 - 1C2159 ST6 26 0.179 0.561 0.131 - 1C2159 AT3 27 0.081 0.391 0.668 - 1C2159 ST2 28 0.091 0.686 0.669 - 1C2159 HO3 29 0.084 0.120 0.595 - 1C2159 HO4 30 0.181 0.230 0.205 - 1C2159 HO2 31 0.441 0.679 0.205 - 1C2159 HO1 32 0.344 0.568 0.595 - 1C2159 OH3 33 0.101 0.122 0.499 - 1C2159 OH4 34 0.163 0.228 0.301 - 1C2159 OHS2 35 0.424 0.677 0.301 - 1C2159 OHS1 36 0.362 0.570 0.499 - 1C2159 AO4 37 0.260 0.101 0.400 - 1C2159 AO3 38 0.004 0.249 0.400 - 1C2159 FE21 39 0.265 0.698 0.400 - 1C2159 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2159.itp b/package/ClayCode/data/data/UCS/CD21/C2159.itp deleted file mode 100644 index cd64f8c2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2159.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2159 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2159 OBO11 1 -1.180792 16.000000 - 2 ob 1 C2159 OB44 2 -1.049992 16.000000 - 3 ob 1 C2159 OB77 3 -1.049992 16.000000 - 4 obts 1 C2159 OBT88 4 -1.168792 16.000000 - 5 obos 1 C2159 OBO55 5 -1.180792 16.000000 - 6 obos 1 C2159 OBO66 6 -1.180792 16.000000 - 7 obts 1 C2159 OBT33 7 -1.168792 16.000000 - 8 obos 1 C2159 OBO22 8 -1.180792 16.000000 - 9 obts 1 C2159 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2159 OB14 10 -1.049992 16.000000 - 11 obts 1 C2159 OBT43 11 -1.168792 16.000000 - 12 obts 1 C2159 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2159 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2159 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2159 OB67 15 -1.049992 16.000000 - 16 ob 1 C2159 OB56 16 -1.049992 16.000000 - 17 ob 1 C2159 OB76 17 -1.049992 16.000000 - 18 ob 1 C2159 OB12 18 -1.049992 16.000000 - 19 obts 1 C2159 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2159 OB21 20 -1.049992 16.000000 - 21 st 1 C2159 ST1 21 2.100000 28.090000 - 22 st 1 C2159 ST4 22 2.100000 28.090000 - 23 st 1 C2159 ST7 23 2.100000 28.090000 - 24 at 1 C2159 AT8 24 1.575000 26.980000 - 25 st 1 C2159 ST5 25 2.100000 28.090000 - 26 st 1 C2159 ST6 26 2.100000 28.090000 - 27 at 1 C2159 AT3 27 1.575000 26.980000 - 28 st 1 C2159 ST2 28 2.100000 28.090000 - 29 ho 1 C2159 HO3 29 0.425000 1.008000 - 30 ho 1 C2159 HO4 30 0.425000 1.008000 - 31 ho 1 C2159 HO2 31 0.425000 1.008000 - 32 ho 1 C2159 HO1 32 0.425000 1.008000 - 33 oh 1 C2159 OH3 33 -0.949990 16.000000 - 34 oh 1 C2159 OH4 34 -0.949990 16.000000 - 35 ohs 1 C2159 OHS2 35 -1.080790 16.000000 - 36 ohs 1 C2159 OHS1 36 -1.080790 16.000000 - 37 ao 1 C2159 AO4 37 1.575000 26.980000 - 38 ao 1 C2159 AO3 38 1.575000 26.980000 - 39 fe2 1 C2159 FE21 39 1.360000 55.850000 - 40 ao 1 C2159 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2160.gro b/package/ClayCode/data/data/UCS/CD21/C2160.gro deleted file mode 100644 index 5437a917..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2160.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2160 - 40 - 1C2160 OB11 1 0.317 0.847 0.506 - 1C2160OBO44 2 -0.155 0.225 0.507 - 1C2160OBO77 3 -0.053 0.400 0.294 - 1C2160OBT88 4 -0.097 0.125 0.294 - 1C2160 OB55 5 0.202 0.848 0.294 - 1C2160 OB66 6 0.164 0.574 0.294 - 1C2160OBT33 7 0.062 0.399 0.506 - 1C2160 OB22 8 0.106 0.673 0.507 - 1C2160OBT34 9 -0.031 0.293 0.730 - 1C2160 OB14 10 0.316 0.988 0.729 - 1C2160OBT43 11 0.229 0.342 0.706 - 1C2160OBT85 12 -0.221 0.057 0.070 - 1C2160OBT78 13 -0.052 0.259 0.071 - 1C2160OBT58 14 0.035 0.008 0.095 - 1C2160 OB67 15 0.040 0.505 0.070 - 1C2160 OB56 16 0.209 0.707 0.071 - 1C2160 OB76 17 0.296 0.457 0.095 - 1C2160 OB12 18 0.229 0.742 0.730 - 1C2160OBT23 19 0.061 0.539 0.729 - 1C2160 OB21 20 0.490 0.790 0.706 - 1C2160 ST1 21 0.336 0.840 0.668 - 1C2160 ST4 22 -0.170 0.238 0.669 - 1C2160 ST7 23 -0.072 0.407 0.132 - 1C2160 AT8 24 -0.082 0.112 0.131 - 1C2160 ST5 25 0.183 0.856 0.132 - 1C2160 ST6 26 0.179 0.561 0.131 - 1C2160 AT3 27 0.081 0.391 0.668 - 1C2160 ST2 28 0.091 0.686 0.669 - 1C2160 HO3 29 0.084 0.120 0.595 - 1C2160 HO4 30 0.181 0.230 0.205 - 1C2160 HO2 31 0.441 0.679 0.205 - 1C2160 HO1 32 0.344 0.568 0.595 - 1C2160 OHS3 33 0.101 0.122 0.499 - 1C2160 OHS4 34 0.163 0.228 0.301 - 1C2160 OH2 35 0.424 0.677 0.301 - 1C2160 OH1 36 0.362 0.570 0.499 - 1C2160 AO4 37 0.260 0.101 0.400 - 1C2160 MGO3 38 0.004 0.249 0.400 - 1C2160 AO1 39 0.265 0.698 0.400 - 1C2160 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2160.itp b/package/ClayCode/data/data/UCS/CD21/C2160.itp deleted file mode 100644 index e7dba882..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2160.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2160 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2160 OB11 1 -1.060892 16.000000 - 2 obos 1 C2160 OBO44 2 -1.191692 16.000000 - 3 obos 1 C2160 OBO77 3 -1.191692 16.000000 - 4 obts 1 C2160 OBT88 4 -1.179692 16.000000 - 5 ob 1 C2160 OB55 5 -1.060892 16.000000 - 6 ob 1 C2160 OB66 6 -1.060892 16.000000 - 7 obts 1 C2160 OBT33 7 -1.179692 16.000000 - 8 ob 1 C2160 OB22 8 -1.060892 16.000000 - 9 obts 1 C2160 OBT34 9 -1.179692 16.000000 - 10 ob 1 C2160 OB14 10 -1.060892 16.000000 - 11 obts 1 C2160 OBT43 11 -1.179692 16.000000 - 12 obts 1 C2160 OBT85 12 -1.179692 16.000000 - 13 obts 1 C2160 OBT78 13 -1.179692 16.000000 - 14 obts 1 C2160 OBT58 14 -1.179692 16.000000 - 15 ob 1 C2160 OB67 15 -1.060892 16.000000 - 16 ob 1 C2160 OB56 16 -1.060892 16.000000 - 17 ob 1 C2160 OB76 17 -1.060892 16.000000 - 18 ob 1 C2160 OB12 18 -1.060892 16.000000 - 19 obts 1 C2160 OBT23 19 -1.179692 16.000000 - 20 ob 1 C2160 OB21 20 -1.060892 16.000000 - 21 st 1 C2160 ST1 21 2.100000 28.090000 - 22 st 1 C2160 ST4 22 2.100000 28.090000 - 23 st 1 C2160 ST7 23 2.100000 28.090000 - 24 at 1 C2160 AT8 24 1.575000 26.980000 - 25 st 1 C2160 ST5 25 2.100000 28.090000 - 26 st 1 C2160 ST6 26 2.100000 28.090000 - 27 at 1 C2160 AT3 27 1.575000 26.980000 - 28 st 1 C2160 ST2 28 2.100000 28.090000 - 29 ho 1 C2160 HO3 29 0.425000 1.008000 - 30 ho 1 C2160 HO4 30 0.425000 1.008000 - 31 ho 1 C2160 HO2 31 0.425000 1.008000 - 32 ho 1 C2160 HO1 32 0.425000 1.008000 - 33 ohs 1 C2160 OHS3 33 -1.091690 16.000000 - 34 ohs 1 C2160 OHS4 34 -1.091690 16.000000 - 35 oh 1 C2160 OH2 35 -0.960890 16.000000 - 36 oh 1 C2160 OH1 36 -0.960890 16.000000 - 37 ao 1 C2160 AO4 37 1.575000 26.980000 - 38 mgo 1 C2160 MGO3 38 1.360000 24.310000 - 39 ao 1 C2160 AO1 39 1.575000 26.980000 - 40 ao 1 C2160 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2161.gro b/package/ClayCode/data/data/UCS/CD21/C2161.gro deleted file mode 100644 index 3b665b2b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2161.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2161 - 40 - 1C2161OBO11 1 0.317 0.847 0.506 - 1C2161 OB44 2 -0.155 0.225 0.507 - 1C2161 OB77 3 -0.053 0.400 0.294 - 1C2161OBT88 4 -0.097 0.125 0.294 - 1C2161OBO55 5 0.202 0.848 0.294 - 1C2161OBO66 6 0.164 0.574 0.294 - 1C2161OBT33 7 0.062 0.399 0.506 - 1C2161OBO22 8 0.106 0.673 0.507 - 1C2161OBT34 9 -0.031 0.293 0.730 - 1C2161 OB14 10 0.316 0.988 0.729 - 1C2161OBT43 11 0.229 0.342 0.706 - 1C2161OBT85 12 -0.221 0.057 0.070 - 1C2161OBT78 13 -0.052 0.259 0.071 - 1C2161OBT58 14 0.035 0.008 0.095 - 1C2161 OB67 15 0.040 0.505 0.070 - 1C2161 OB56 16 0.209 0.707 0.071 - 1C2161 OB76 17 0.296 0.457 0.095 - 1C2161 OB12 18 0.229 0.742 0.730 - 1C2161OBT23 19 0.061 0.539 0.729 - 1C2161 OB21 20 0.490 0.790 0.706 - 1C2161 ST1 21 0.336 0.840 0.668 - 1C2161 ST4 22 -0.170 0.238 0.669 - 1C2161 ST7 23 -0.072 0.407 0.132 - 1C2161 AT8 24 -0.082 0.112 0.131 - 1C2161 ST5 25 0.183 0.856 0.132 - 1C2161 ST6 26 0.179 0.561 0.131 - 1C2161 AT3 27 0.081 0.391 0.668 - 1C2161 ST2 28 0.091 0.686 0.669 - 1C2161 HO3 29 0.084 0.120 0.595 - 1C2161 HO4 30 0.181 0.230 0.205 - 1C2161 HO2 31 0.441 0.679 0.205 - 1C2161 HO1 32 0.344 0.568 0.595 - 1C2161 OH3 33 0.101 0.122 0.499 - 1C2161 OH4 34 0.163 0.228 0.301 - 1C2161 OHS2 35 0.424 0.677 0.301 - 1C2161 OHS1 36 0.362 0.570 0.499 - 1C2161 AO4 37 0.260 0.101 0.400 - 1C2161 AO3 38 0.004 0.249 0.400 - 1C2161 MGO1 39 0.265 0.698 0.400 - 1C2161 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2161.itp b/package/ClayCode/data/data/UCS/CD21/C2161.itp deleted file mode 100644 index 1f582f0c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2161.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2161 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2161 OBO11 1 -1.180792 16.000000 - 2 ob 1 C2161 OB44 2 -1.049992 16.000000 - 3 ob 1 C2161 OB77 3 -1.049992 16.000000 - 4 obts 1 C2161 OBT88 4 -1.168792 16.000000 - 5 obos 1 C2161 OBO55 5 -1.180792 16.000000 - 6 obos 1 C2161 OBO66 6 -1.180792 16.000000 - 7 obts 1 C2161 OBT33 7 -1.168792 16.000000 - 8 obos 1 C2161 OBO22 8 -1.180792 16.000000 - 9 obts 1 C2161 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2161 OB14 10 -1.049992 16.000000 - 11 obts 1 C2161 OBT43 11 -1.168792 16.000000 - 12 obts 1 C2161 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2161 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2161 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2161 OB67 15 -1.049992 16.000000 - 16 ob 1 C2161 OB56 16 -1.049992 16.000000 - 17 ob 1 C2161 OB76 17 -1.049992 16.000000 - 18 ob 1 C2161 OB12 18 -1.049992 16.000000 - 19 obts 1 C2161 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2161 OB21 20 -1.049992 16.000000 - 21 st 1 C2161 ST1 21 2.100000 28.090000 - 22 st 1 C2161 ST4 22 2.100000 28.090000 - 23 st 1 C2161 ST7 23 2.100000 28.090000 - 24 at 1 C2161 AT8 24 1.575000 26.980000 - 25 st 1 C2161 ST5 25 2.100000 28.090000 - 26 st 1 C2161 ST6 26 2.100000 28.090000 - 27 at 1 C2161 AT3 27 1.575000 26.980000 - 28 st 1 C2161 ST2 28 2.100000 28.090000 - 29 ho 1 C2161 HO3 29 0.425000 1.008000 - 30 ho 1 C2161 HO4 30 0.425000 1.008000 - 31 ho 1 C2161 HO2 31 0.425000 1.008000 - 32 ho 1 C2161 HO1 32 0.425000 1.008000 - 33 oh 1 C2161 OH3 33 -0.949990 16.000000 - 34 oh 1 C2161 OH4 34 -0.949990 16.000000 - 35 ohs 1 C2161 OHS2 35 -1.080790 16.000000 - 36 ohs 1 C2161 OHS1 36 -1.080790 16.000000 - 37 ao 1 C2161 AO4 37 1.575000 26.980000 - 38 ao 1 C2161 AO3 38 1.575000 26.980000 - 39 mgo 1 C2161 MGO1 39 1.360000 24.310000 - 40 ao 1 C2161 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2162.gro b/package/ClayCode/data/data/UCS/CD21/C2162.gro deleted file mode 100644 index cd63ac55..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2162.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2162 - 40 - 1C2162OBT11 1 0.317 0.847 0.506 - 1C2162 OB44 2 -0.155 0.225 0.507 - 1C2162 OB77 3 -0.053 0.400 0.294 - 1C2162 OB88 4 -0.097 0.125 0.294 - 1C2162 OB55 5 0.202 0.848 0.294 - 1C2162OBT66 6 0.164 0.574 0.294 - 1C2162OBT33 7 0.062 0.399 0.506 - 1C2162 OB22 8 0.106 0.673 0.507 - 1C2162OBT34 9 -0.031 0.293 0.730 - 1C2162OBT14 10 0.316 0.988 0.729 - 1C2162OBT43 11 0.229 0.342 0.706 - 1C2162 OB85 12 -0.221 0.057 0.070 - 1C2162 OB78 13 -0.052 0.259 0.071 - 1C2162 OB58 14 0.035 0.008 0.095 - 1C2162OBT67 15 0.040 0.505 0.070 - 1C2162OBT56 16 0.209 0.707 0.071 - 1C2162OBT76 17 0.296 0.457 0.095 - 1C2162OBT12 18 0.229 0.742 0.730 - 1C2162OBT23 19 0.061 0.539 0.729 - 1C2162OBT21 20 0.490 0.790 0.706 - 1C2162 FET1 21 0.336 0.840 0.668 - 1C2162 ST4 22 -0.170 0.238 0.669 - 1C2162 ST7 23 -0.072 0.407 0.132 - 1C2162 ST8 24 -0.082 0.112 0.131 - 1C2162 ST5 25 0.183 0.856 0.132 - 1C2162 AT6 26 0.179 0.561 0.131 - 1C2162 AT3 27 0.081 0.391 0.668 - 1C2162 ST2 28 0.091 0.686 0.669 - 1C2162 HO3 29 0.084 0.120 0.595 - 1C2162 HO4 30 0.181 0.230 0.205 - 1C2162 HO2 31 0.441 0.679 0.205 - 1C2162 HO1 32 0.344 0.568 0.595 - 1C2162 OH3 33 0.101 0.122 0.499 - 1C2162 OH4 34 0.163 0.228 0.301 - 1C2162 OH2 35 0.424 0.677 0.301 - 1C2162 OH1 36 0.362 0.570 0.499 - 1C2162 AO4 37 0.260 0.101 0.400 - 1C2162 AO3 38 0.004 0.249 0.400 - 1C2162 AO1 39 0.265 0.698 0.400 - 1C2162 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2162.itp b/package/ClayCode/data/data/UCS/CD21/C2162.itp deleted file mode 100644 index 5114b49e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2162.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2162 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2162 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2162 OB44 2 -1.049975 16.000000 - 3 ob 1 C2162 OB77 3 -1.049975 16.000000 - 4 ob 1 C2162 OB88 4 -1.049975 16.000000 - 5 ob 1 C2162 OB55 5 -1.049975 16.000000 - 6 obts 1 C2162 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2162 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2162 OB22 8 -1.049975 16.000000 - 9 obts 1 C2162 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2162 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2162 OBT43 11 -1.168775 16.000000 - 12 ob 1 C2162 OB85 12 -1.049975 16.000000 - 13 ob 1 C2162 OB78 13 -1.049975 16.000000 - 14 ob 1 C2162 OB58 14 -1.049975 16.000000 - 15 obts 1 C2162 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2162 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2162 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2162 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2162 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2162 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2162 FET1 21 1.575000 55.850000 - 22 st 1 C2162 ST4 22 2.100000 28.090000 - 23 st 1 C2162 ST7 23 2.100000 28.090000 - 24 st 1 C2162 ST8 24 2.100000 28.090000 - 25 st 1 C2162 ST5 25 2.100000 28.090000 - 26 at 1 C2162 AT6 26 1.575000 26.980000 - 27 at 1 C2162 AT3 27 1.575000 26.980000 - 28 st 1 C2162 ST2 28 2.100000 28.090000 - 29 ho 1 C2162 HO3 29 0.425000 1.008000 - 30 ho 1 C2162 HO4 30 0.425000 1.008000 - 31 ho 1 C2162 HO2 31 0.425000 1.008000 - 32 ho 1 C2162 HO1 32 0.425000 1.008000 - 33 oh 1 C2162 OH3 33 -0.949975 16.000000 - 34 oh 1 C2162 OH4 34 -0.949975 16.000000 - 35 oh 1 C2162 OH2 35 -0.949975 16.000000 - 36 oh 1 C2162 OH1 36 -0.949975 16.000000 - 37 ao 1 C2162 AO4 37 1.575000 26.980000 - 38 ao 1 C2162 AO3 38 1.575000 26.980000 - 39 ao 1 C2162 AO1 39 1.575000 26.980000 - 40 ao 1 C2162 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2163.gro b/package/ClayCode/data/data/UCS/CD21/C2163.gro deleted file mode 100644 index d8e5a867..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2163.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2163 - 40 - 1C2163 OB11 1 0.317 0.847 0.506 - 1C2163 OB44 2 -0.155 0.225 0.507 - 1C2163 OB77 3 -0.053 0.400 0.294 - 1C2163OBT88 4 -0.097 0.125 0.294 - 1C2163 OB55 5 0.202 0.848 0.294 - 1C2163OBT66 6 0.164 0.574 0.294 - 1C2163OBT33 7 0.062 0.399 0.506 - 1C2163 OB22 8 0.106 0.673 0.507 - 1C2163OBT34 9 -0.031 0.293 0.730 - 1C2163 OB14 10 0.316 0.988 0.729 - 1C2163OBT43 11 0.229 0.342 0.706 - 1C2163OBT85 12 -0.221 0.057 0.070 - 1C2163OBT78 13 -0.052 0.259 0.071 - 1C2163OBT58 14 0.035 0.008 0.095 - 1C2163OBT67 15 0.040 0.505 0.070 - 1C2163OBT56 16 0.209 0.707 0.071 - 1C2163OBT76 17 0.296 0.457 0.095 - 1C2163 OB12 18 0.229 0.742 0.730 - 1C2163OBT23 19 0.061 0.539 0.729 - 1C2163 OB21 20 0.490 0.790 0.706 - 1C2163 ST1 21 0.336 0.840 0.668 - 1C2163 ST4 22 -0.170 0.238 0.669 - 1C2163 ST7 23 -0.072 0.407 0.132 - 1C2163 FET8 24 -0.082 0.112 0.131 - 1C2163 ST5 25 0.183 0.856 0.132 - 1C2163 AT6 26 0.179 0.561 0.131 - 1C2163 AT3 27 0.081 0.391 0.668 - 1C2163 ST2 28 0.091 0.686 0.669 - 1C2163 HO3 29 0.084 0.120 0.595 - 1C2163 HO4 30 0.181 0.230 0.205 - 1C2163 HO2 31 0.441 0.679 0.205 - 1C2163 HO1 32 0.344 0.568 0.595 - 1C2163 OH3 33 0.101 0.122 0.499 - 1C2163 OH4 34 0.163 0.228 0.301 - 1C2163 OH2 35 0.424 0.677 0.301 - 1C2163 OH1 36 0.362 0.570 0.499 - 1C2163 AO4 37 0.260 0.101 0.400 - 1C2163 AO3 38 0.004 0.249 0.400 - 1C2163 AO1 39 0.265 0.698 0.400 - 1C2163 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2163.itp b/package/ClayCode/data/data/UCS/CD21/C2163.itp deleted file mode 100644 index af4f4cc6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2163.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2163 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2163 OB11 1 -1.049975 16.000000 - 2 ob 1 C2163 OB44 2 -1.049975 16.000000 - 3 ob 1 C2163 OB77 3 -1.049975 16.000000 - 4 obts 1 C2163 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2163 OB55 5 -1.049975 16.000000 - 6 obts 1 C2163 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2163 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2163 OB22 8 -1.049975 16.000000 - 9 obts 1 C2163 OBT34 9 -1.168775 16.000000 - 10 ob 1 C2163 OB14 10 -1.049975 16.000000 - 11 obts 1 C2163 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2163 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2163 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2163 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2163 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2163 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2163 OBT76 17 -1.168775 16.000000 - 18 ob 1 C2163 OB12 18 -1.049975 16.000000 - 19 obts 1 C2163 OBT23 19 -1.168775 16.000000 - 20 ob 1 C2163 OB21 20 -1.049975 16.000000 - 21 st 1 C2163 ST1 21 2.100000 28.090000 - 22 st 1 C2163 ST4 22 2.100000 28.090000 - 23 st 1 C2163 ST7 23 2.100000 28.090000 - 24 fet 1 C2163 FET8 24 1.575000 55.850000 - 25 st 1 C2163 ST5 25 2.100000 28.090000 - 26 at 1 C2163 AT6 26 1.575000 26.980000 - 27 at 1 C2163 AT3 27 1.575000 26.980000 - 28 st 1 C2163 ST2 28 2.100000 28.090000 - 29 ho 1 C2163 HO3 29 0.425000 1.008000 - 30 ho 1 C2163 HO4 30 0.425000 1.008000 - 31 ho 1 C2163 HO2 31 0.425000 1.008000 - 32 ho 1 C2163 HO1 32 0.425000 1.008000 - 33 oh 1 C2163 OH3 33 -0.949975 16.000000 - 34 oh 1 C2163 OH4 34 -0.949975 16.000000 - 35 oh 1 C2163 OH2 35 -0.949975 16.000000 - 36 oh 1 C2163 OH1 36 -0.949975 16.000000 - 37 ao 1 C2163 AO4 37 1.575000 26.980000 - 38 ao 1 C2163 AO3 38 1.575000 26.980000 - 39 ao 1 C2163 AO1 39 1.575000 26.980000 - 40 ao 1 C2163 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2164.gro b/package/ClayCode/data/data/UCS/CD21/C2164.gro deleted file mode 100644 index 7d317529..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2164.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2164 - 40 - 1C2164 OB11 1 0.317 0.847 0.506 - 1C2164 OB44 2 -0.155 0.225 0.507 - 1C2164 OB77 3 -0.053 0.400 0.294 - 1C2164 OB88 4 -0.097 0.125 0.294 - 1C2164 OB55 5 0.202 0.848 0.294 - 1C2164OBT66 6 0.164 0.574 0.294 - 1C2164OBT33 7 0.062 0.399 0.506 - 1C2164 OB22 8 0.106 0.673 0.507 - 1C2164OBT34 9 -0.031 0.293 0.730 - 1C2164 OB14 10 0.316 0.988 0.729 - 1C2164OBT43 11 0.229 0.342 0.706 - 1C2164 OB85 12 -0.221 0.057 0.070 - 1C2164 OB78 13 -0.052 0.259 0.071 - 1C2164 OB58 14 0.035 0.008 0.095 - 1C2164OBT67 15 0.040 0.505 0.070 - 1C2164OBT56 16 0.209 0.707 0.071 - 1C2164OBT76 17 0.296 0.457 0.095 - 1C2164 OB12 18 0.229 0.742 0.730 - 1C2164OBT23 19 0.061 0.539 0.729 - 1C2164 OB21 20 0.490 0.790 0.706 - 1C2164 ST1 21 0.336 0.840 0.668 - 1C2164 ST4 22 -0.170 0.238 0.669 - 1C2164 ST7 23 -0.072 0.407 0.132 - 1C2164 ST8 24 -0.082 0.112 0.131 - 1C2164 ST5 25 0.183 0.856 0.132 - 1C2164 AT6 26 0.179 0.561 0.131 - 1C2164 AT3 27 0.081 0.391 0.668 - 1C2164 ST2 28 0.091 0.686 0.669 - 1C2164 HO3 29 0.084 0.120 0.595 - 1C2164 HO4 30 0.181 0.230 0.205 - 1C2164 HO2 31 0.441 0.679 0.205 - 1C2164 HO1 32 0.344 0.568 0.595 - 1C2164 OH3 33 0.101 0.122 0.499 - 1C2164 OH4 34 0.163 0.228 0.301 - 1C2164 OH2 35 0.424 0.677 0.301 - 1C2164 OH1 36 0.362 0.570 0.499 - 1C2164 AO4 37 0.260 0.101 0.400 - 1C2164 FEO3 38 0.004 0.249 0.400 - 1C2164 AO1 39 0.265 0.698 0.400 - 1C2164 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2164.itp b/package/ClayCode/data/data/UCS/CD21/C2164.itp deleted file mode 100644 index 29273c13..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2164.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2164 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2164 OB11 1 -1.049983 16.000000 - 2 ob 1 C2164 OB44 2 -1.049983 16.000000 - 3 ob 1 C2164 OB77 3 -1.049983 16.000000 - 4 ob 1 C2164 OB88 4 -1.049983 16.000000 - 5 ob 1 C2164 OB55 5 -1.049983 16.000000 - 6 obts 1 C2164 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2164 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2164 OB22 8 -1.049983 16.000000 - 9 obts 1 C2164 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2164 OB14 10 -1.049983 16.000000 - 11 obts 1 C2164 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2164 OB85 12 -1.049983 16.000000 - 13 ob 1 C2164 OB78 13 -1.049983 16.000000 - 14 ob 1 C2164 OB58 14 -1.049983 16.000000 - 15 obts 1 C2164 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2164 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2164 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2164 OB12 18 -1.049983 16.000000 - 19 obts 1 C2164 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2164 OB21 20 -1.049983 16.000000 - 21 st 1 C2164 ST1 21 2.100000 28.090000 - 22 st 1 C2164 ST4 22 2.100000 28.090000 - 23 st 1 C2164 ST7 23 2.100000 28.090000 - 24 st 1 C2164 ST8 24 2.100000 28.090000 - 25 st 1 C2164 ST5 25 2.100000 28.090000 - 26 at 1 C2164 AT6 26 1.575000 26.980000 - 27 at 1 C2164 AT3 27 1.575000 26.980000 - 28 st 1 C2164 ST2 28 2.100000 28.090000 - 29 ho 1 C2164 HO3 29 0.425000 1.008000 - 30 ho 1 C2164 HO4 30 0.425000 1.008000 - 31 ho 1 C2164 HO2 31 0.425000 1.008000 - 32 ho 1 C2164 HO1 32 0.425000 1.008000 - 33 oh 1 C2164 OH3 33 -0.949985 16.000000 - 34 oh 1 C2164 OH4 34 -0.949985 16.000000 - 35 oh 1 C2164 OH2 35 -0.949985 16.000000 - 36 oh 1 C2164 OH1 36 -0.949985 16.000000 - 37 ao 1 C2164 AO4 37 1.575000 26.980000 - 38 feo 1 C2164 FEO3 38 1.575000 55.850000 - 39 ao 1 C2164 AO1 39 1.575000 26.980000 - 40 ao 1 C2164 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2165.gro b/package/ClayCode/data/data/UCS/CD21/C2165.gro deleted file mode 100644 index e61587dc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2165.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2165 - 40 - 1C2165 OB11 1 0.317 0.847 0.506 - 1C2165 OB44 2 -0.155 0.225 0.507 - 1C2165 OB77 3 -0.053 0.400 0.294 - 1C2165 OB88 4 -0.097 0.125 0.294 - 1C2165 OB55 5 0.202 0.848 0.294 - 1C2165OBT66 6 0.164 0.574 0.294 - 1C2165OBT33 7 0.062 0.399 0.506 - 1C2165 OB22 8 0.106 0.673 0.507 - 1C2165OBT34 9 -0.031 0.293 0.730 - 1C2165 OB14 10 0.316 0.988 0.729 - 1C2165OBT43 11 0.229 0.342 0.706 - 1C2165 OB85 12 -0.221 0.057 0.070 - 1C2165 OB78 13 -0.052 0.259 0.071 - 1C2165 OB58 14 0.035 0.008 0.095 - 1C2165OBT67 15 0.040 0.505 0.070 - 1C2165OBT56 16 0.209 0.707 0.071 - 1C2165OBT76 17 0.296 0.457 0.095 - 1C2165 OB12 18 0.229 0.742 0.730 - 1C2165OBT23 19 0.061 0.539 0.729 - 1C2165 OB21 20 0.490 0.790 0.706 - 1C2165 ST1 21 0.336 0.840 0.668 - 1C2165 ST4 22 -0.170 0.238 0.669 - 1C2165 ST7 23 -0.072 0.407 0.132 - 1C2165 ST8 24 -0.082 0.112 0.131 - 1C2165 ST5 25 0.183 0.856 0.132 - 1C2165 AT6 26 0.179 0.561 0.131 - 1C2165 AT3 27 0.081 0.391 0.668 - 1C2165 ST2 28 0.091 0.686 0.669 - 1C2165 HO3 29 0.084 0.120 0.595 - 1C2165 HO4 30 0.181 0.230 0.205 - 1C2165 HO2 31 0.441 0.679 0.205 - 1C2165 HO1 32 0.344 0.568 0.595 - 1C2165 OH3 33 0.101 0.122 0.499 - 1C2165 OH4 34 0.163 0.228 0.301 - 1C2165 OH2 35 0.424 0.677 0.301 - 1C2165 OH1 36 0.362 0.570 0.499 - 1C2165 AO4 37 0.260 0.101 0.400 - 1C2165 AO3 38 0.004 0.249 0.400 - 1C2165 FEO1 39 0.265 0.698 0.400 - 1C2165 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2165.itp b/package/ClayCode/data/data/UCS/CD21/C2165.itp deleted file mode 100644 index a7b05629..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2165.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2165 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2165 OB11 1 -1.049983 16.000000 - 2 ob 1 C2165 OB44 2 -1.049983 16.000000 - 3 ob 1 C2165 OB77 3 -1.049983 16.000000 - 4 ob 1 C2165 OB88 4 -1.049983 16.000000 - 5 ob 1 C2165 OB55 5 -1.049983 16.000000 - 6 obts 1 C2165 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2165 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2165 OB22 8 -1.049983 16.000000 - 9 obts 1 C2165 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2165 OB14 10 -1.049983 16.000000 - 11 obts 1 C2165 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2165 OB85 12 -1.049983 16.000000 - 13 ob 1 C2165 OB78 13 -1.049983 16.000000 - 14 ob 1 C2165 OB58 14 -1.049983 16.000000 - 15 obts 1 C2165 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2165 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2165 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2165 OB12 18 -1.049983 16.000000 - 19 obts 1 C2165 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2165 OB21 20 -1.049983 16.000000 - 21 st 1 C2165 ST1 21 2.100000 28.090000 - 22 st 1 C2165 ST4 22 2.100000 28.090000 - 23 st 1 C2165 ST7 23 2.100000 28.090000 - 24 st 1 C2165 ST8 24 2.100000 28.090000 - 25 st 1 C2165 ST5 25 2.100000 28.090000 - 26 at 1 C2165 AT6 26 1.575000 26.980000 - 27 at 1 C2165 AT3 27 1.575000 26.980000 - 28 st 1 C2165 ST2 28 2.100000 28.090000 - 29 ho 1 C2165 HO3 29 0.425000 1.008000 - 30 ho 1 C2165 HO4 30 0.425000 1.008000 - 31 ho 1 C2165 HO2 31 0.425000 1.008000 - 32 ho 1 C2165 HO1 32 0.425000 1.008000 - 33 oh 1 C2165 OH3 33 -0.949985 16.000000 - 34 oh 1 C2165 OH4 34 -0.949985 16.000000 - 35 oh 1 C2165 OH2 35 -0.949985 16.000000 - 36 oh 1 C2165 OH1 36 -0.949985 16.000000 - 37 ao 1 C2165 AO4 37 1.575000 26.980000 - 38 ao 1 C2165 AO3 38 1.575000 26.980000 - 39 feo 1 C2165 FEO1 39 1.575000 55.850000 - 40 ao 1 C2165 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2166.gro b/package/ClayCode/data/data/UCS/CD21/C2166.gro deleted file mode 100644 index b28e29da..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2166.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2166 - 40 - 1C2166 OB11 1 0.317 0.847 0.506 - 1C2166OBO44 2 -0.155 0.225 0.507 - 1C2166OBO77 3 -0.053 0.400 0.294 - 1C2166OBO88 4 -0.097 0.125 0.294 - 1C2166 OB55 5 0.202 0.848 0.294 - 1C2166OBT66 6 0.164 0.574 0.294 - 1C2166OBT33 7 0.062 0.399 0.506 - 1C2166 OB22 8 0.106 0.673 0.507 - 1C2166OBT34 9 -0.031 0.293 0.730 - 1C2166 OB14 10 0.316 0.988 0.729 - 1C2166OBT43 11 0.229 0.342 0.706 - 1C2166 OB85 12 -0.221 0.057 0.070 - 1C2166 OB78 13 -0.052 0.259 0.071 - 1C2166 OB58 14 0.035 0.008 0.095 - 1C2166OBT67 15 0.040 0.505 0.070 - 1C2166OBT56 16 0.209 0.707 0.071 - 1C2166OBT76 17 0.296 0.457 0.095 - 1C2166 OB12 18 0.229 0.742 0.730 - 1C2166OBT23 19 0.061 0.539 0.729 - 1C2166 OB21 20 0.490 0.790 0.706 - 1C2166 ST1 21 0.336 0.840 0.668 - 1C2166 ST4 22 -0.170 0.238 0.669 - 1C2166 ST7 23 -0.072 0.407 0.132 - 1C2166 ST8 24 -0.082 0.112 0.131 - 1C2166 ST5 25 0.183 0.856 0.132 - 1C2166 AT6 26 0.179 0.561 0.131 - 1C2166 AT3 27 0.081 0.391 0.668 - 1C2166 ST2 28 0.091 0.686 0.669 - 1C2166 HO3 29 0.084 0.120 0.595 - 1C2166 HO4 30 0.181 0.230 0.205 - 1C2166 HO2 31 0.441 0.679 0.205 - 1C2166 HO1 32 0.344 0.568 0.595 - 1C2166 OHS3 33 0.101 0.122 0.499 - 1C2166 OHS4 34 0.163 0.228 0.301 - 1C2166 OH2 35 0.424 0.677 0.301 - 1C2166 OH1 36 0.362 0.570 0.499 - 1C2166 AO4 37 0.260 0.101 0.400 - 1C2166 FE23 38 0.004 0.249 0.400 - 1C2166 AO1 39 0.265 0.698 0.400 - 1C2166 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2166.itp b/package/ClayCode/data/data/UCS/CD21/C2166.itp deleted file mode 100644 index 6129bac6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2166.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2166 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2166 OB11 1 -1.055442 16.000000 - 2 obos 1 C2166 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2166 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2166 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2166 OB55 5 -1.055442 16.000000 - 6 obts 1 C2166 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2166 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2166 OB22 8 -1.055442 16.000000 - 9 obts 1 C2166 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2166 OB14 10 -1.055442 16.000000 - 11 obts 1 C2166 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2166 OB85 12 -1.055442 16.000000 - 13 ob 1 C2166 OB78 13 -1.055442 16.000000 - 14 ob 1 C2166 OB58 14 -1.055442 16.000000 - 15 obts 1 C2166 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2166 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2166 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2166 OB12 18 -1.055442 16.000000 - 19 obts 1 C2166 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2166 OB21 20 -1.055442 16.000000 - 21 st 1 C2166 ST1 21 2.100000 28.090000 - 22 st 1 C2166 ST4 22 2.100000 28.090000 - 23 st 1 C2166 ST7 23 2.100000 28.090000 - 24 st 1 C2166 ST8 24 2.100000 28.090000 - 25 st 1 C2166 ST5 25 2.100000 28.090000 - 26 at 1 C2166 AT6 26 1.575000 26.980000 - 27 at 1 C2166 AT3 27 1.575000 26.980000 - 28 st 1 C2166 ST2 28 2.100000 28.090000 - 29 ho 1 C2166 HO3 29 0.425000 1.008000 - 30 ho 1 C2166 HO4 30 0.425000 1.008000 - 31 ho 1 C2166 HO2 31 0.425000 1.008000 - 32 ho 1 C2166 HO1 32 0.425000 1.008000 - 33 ohs 1 C2166 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2166 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2166 OH2 35 -0.955440 16.000000 - 36 oh 1 C2166 OH1 36 -0.955440 16.000000 - 37 ao 1 C2166 AO4 37 1.575000 26.980000 - 38 fe2 1 C2166 FE23 38 1.360000 55.850000 - 39 ao 1 C2166 AO1 39 1.575000 26.980000 - 40 ao 1 C2166 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2167.gro b/package/ClayCode/data/data/UCS/CD21/C2167.gro deleted file mode 100644 index b0eb38cf..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2167.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2167 - 40 - 1C2167OBO11 1 0.317 0.847 0.506 - 1C2167 OB44 2 -0.155 0.225 0.507 - 1C2167 OB77 3 -0.053 0.400 0.294 - 1C2167 OB88 4 -0.097 0.125 0.294 - 1C2167OBO55 5 0.202 0.848 0.294 - 1C2167OBT66 6 0.164 0.574 0.294 - 1C2167OBT33 7 0.062 0.399 0.506 - 1C2167OBO22 8 0.106 0.673 0.507 - 1C2167OBT34 9 -0.031 0.293 0.730 - 1C2167 OB14 10 0.316 0.988 0.729 - 1C2167OBT43 11 0.229 0.342 0.706 - 1C2167 OB85 12 -0.221 0.057 0.070 - 1C2167 OB78 13 -0.052 0.259 0.071 - 1C2167 OB58 14 0.035 0.008 0.095 - 1C2167OBT67 15 0.040 0.505 0.070 - 1C2167OBT56 16 0.209 0.707 0.071 - 1C2167OBT76 17 0.296 0.457 0.095 - 1C2167 OB12 18 0.229 0.742 0.730 - 1C2167OBT23 19 0.061 0.539 0.729 - 1C2167 OB21 20 0.490 0.790 0.706 - 1C2167 ST1 21 0.336 0.840 0.668 - 1C2167 ST4 22 -0.170 0.238 0.669 - 1C2167 ST7 23 -0.072 0.407 0.132 - 1C2167 ST8 24 -0.082 0.112 0.131 - 1C2167 ST5 25 0.183 0.856 0.132 - 1C2167 AT6 26 0.179 0.561 0.131 - 1C2167 AT3 27 0.081 0.391 0.668 - 1C2167 ST2 28 0.091 0.686 0.669 - 1C2167 HO3 29 0.084 0.120 0.595 - 1C2167 HO4 30 0.181 0.230 0.205 - 1C2167 HO2 31 0.441 0.679 0.205 - 1C2167 HO1 32 0.344 0.568 0.595 - 1C2167 OH3 33 0.101 0.122 0.499 - 1C2167 OH4 34 0.163 0.228 0.301 - 1C2167 OHS2 35 0.424 0.677 0.301 - 1C2167 OHS1 36 0.362 0.570 0.499 - 1C2167 AO4 37 0.260 0.101 0.400 - 1C2167 AO3 38 0.004 0.249 0.400 - 1C2167 FE21 39 0.265 0.698 0.400 - 1C2167 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2167.itp b/package/ClayCode/data/data/UCS/CD21/C2167.itp deleted file mode 100644 index 86594914..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2167.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2167 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2167 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2167 OB44 2 -1.055442 16.000000 - 3 ob 1 C2167 OB77 3 -1.055442 16.000000 - 4 ob 1 C2167 OB88 4 -1.055442 16.000000 - 5 obos 1 C2167 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2167 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2167 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2167 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2167 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2167 OB14 10 -1.055442 16.000000 - 11 obts 1 C2167 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2167 OB85 12 -1.055442 16.000000 - 13 ob 1 C2167 OB78 13 -1.055442 16.000000 - 14 ob 1 C2167 OB58 14 -1.055442 16.000000 - 15 obts 1 C2167 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2167 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2167 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2167 OB12 18 -1.055442 16.000000 - 19 obts 1 C2167 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2167 OB21 20 -1.055442 16.000000 - 21 st 1 C2167 ST1 21 2.100000 28.090000 - 22 st 1 C2167 ST4 22 2.100000 28.090000 - 23 st 1 C2167 ST7 23 2.100000 28.090000 - 24 st 1 C2167 ST8 24 2.100000 28.090000 - 25 st 1 C2167 ST5 25 2.100000 28.090000 - 26 at 1 C2167 AT6 26 1.575000 26.980000 - 27 at 1 C2167 AT3 27 1.575000 26.980000 - 28 st 1 C2167 ST2 28 2.100000 28.090000 - 29 ho 1 C2167 HO3 29 0.425000 1.008000 - 30 ho 1 C2167 HO4 30 0.425000 1.008000 - 31 ho 1 C2167 HO2 31 0.425000 1.008000 - 32 ho 1 C2167 HO1 32 0.425000 1.008000 - 33 oh 1 C2167 OH3 33 -0.955440 16.000000 - 34 oh 1 C2167 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2167 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2167 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2167 AO4 37 1.575000 26.980000 - 38 ao 1 C2167 AO3 38 1.575000 26.980000 - 39 fe2 1 C2167 FE21 39 1.360000 55.850000 - 40 ao 1 C2167 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2168.gro b/package/ClayCode/data/data/UCS/CD21/C2168.gro deleted file mode 100644 index 80129521..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2168.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2168 - 40 - 1C2168 OB11 1 0.317 0.847 0.506 - 1C2168OBO44 2 -0.155 0.225 0.507 - 1C2168OBO77 3 -0.053 0.400 0.294 - 1C2168OBO88 4 -0.097 0.125 0.294 - 1C2168 OB55 5 0.202 0.848 0.294 - 1C2168OBT66 6 0.164 0.574 0.294 - 1C2168OBT33 7 0.062 0.399 0.506 - 1C2168 OB22 8 0.106 0.673 0.507 - 1C2168OBT34 9 -0.031 0.293 0.730 - 1C2168 OB14 10 0.316 0.988 0.729 - 1C2168OBT43 11 0.229 0.342 0.706 - 1C2168 OB85 12 -0.221 0.057 0.070 - 1C2168 OB78 13 -0.052 0.259 0.071 - 1C2168 OB58 14 0.035 0.008 0.095 - 1C2168OBT67 15 0.040 0.505 0.070 - 1C2168OBT56 16 0.209 0.707 0.071 - 1C2168OBT76 17 0.296 0.457 0.095 - 1C2168 OB12 18 0.229 0.742 0.730 - 1C2168OBT23 19 0.061 0.539 0.729 - 1C2168 OB21 20 0.490 0.790 0.706 - 1C2168 ST1 21 0.336 0.840 0.668 - 1C2168 ST4 22 -0.170 0.238 0.669 - 1C2168 ST7 23 -0.072 0.407 0.132 - 1C2168 ST8 24 -0.082 0.112 0.131 - 1C2168 ST5 25 0.183 0.856 0.132 - 1C2168 AT6 26 0.179 0.561 0.131 - 1C2168 AT3 27 0.081 0.391 0.668 - 1C2168 ST2 28 0.091 0.686 0.669 - 1C2168 HO3 29 0.084 0.120 0.595 - 1C2168 HO4 30 0.181 0.230 0.205 - 1C2168 HO2 31 0.441 0.679 0.205 - 1C2168 HO1 32 0.344 0.568 0.595 - 1C2168 OHS3 33 0.101 0.122 0.499 - 1C2168 OHS4 34 0.163 0.228 0.301 - 1C2168 OH2 35 0.424 0.677 0.301 - 1C2168 OH1 36 0.362 0.570 0.499 - 1C2168 AO4 37 0.260 0.101 0.400 - 1C2168 MGO3 38 0.004 0.249 0.400 - 1C2168 AO1 39 0.265 0.698 0.400 - 1C2168 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2168.itp b/package/ClayCode/data/data/UCS/CD21/C2168.itp deleted file mode 100644 index 20300cab..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2168.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2168 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2168 OB11 1 -1.055442 16.000000 - 2 obos 1 C2168 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2168 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2168 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2168 OB55 5 -1.055442 16.000000 - 6 obts 1 C2168 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2168 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2168 OB22 8 -1.055442 16.000000 - 9 obts 1 C2168 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2168 OB14 10 -1.055442 16.000000 - 11 obts 1 C2168 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2168 OB85 12 -1.055442 16.000000 - 13 ob 1 C2168 OB78 13 -1.055442 16.000000 - 14 ob 1 C2168 OB58 14 -1.055442 16.000000 - 15 obts 1 C2168 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2168 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2168 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2168 OB12 18 -1.055442 16.000000 - 19 obts 1 C2168 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2168 OB21 20 -1.055442 16.000000 - 21 st 1 C2168 ST1 21 2.100000 28.090000 - 22 st 1 C2168 ST4 22 2.100000 28.090000 - 23 st 1 C2168 ST7 23 2.100000 28.090000 - 24 st 1 C2168 ST8 24 2.100000 28.090000 - 25 st 1 C2168 ST5 25 2.100000 28.090000 - 26 at 1 C2168 AT6 26 1.575000 26.980000 - 27 at 1 C2168 AT3 27 1.575000 26.980000 - 28 st 1 C2168 ST2 28 2.100000 28.090000 - 29 ho 1 C2168 HO3 29 0.425000 1.008000 - 30 ho 1 C2168 HO4 30 0.425000 1.008000 - 31 ho 1 C2168 HO2 31 0.425000 1.008000 - 32 ho 1 C2168 HO1 32 0.425000 1.008000 - 33 ohs 1 C2168 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2168 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2168 OH2 35 -0.955440 16.000000 - 36 oh 1 C2168 OH1 36 -0.955440 16.000000 - 37 ao 1 C2168 AO4 37 1.575000 26.980000 - 38 mgo 1 C2168 MGO3 38 1.360000 24.310000 - 39 ao 1 C2168 AO1 39 1.575000 26.980000 - 40 ao 1 C2168 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2169.gro b/package/ClayCode/data/data/UCS/CD21/C2169.gro deleted file mode 100644 index 75d7d62e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2169.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2169 - 40 - 1C2169OBO11 1 0.317 0.847 0.506 - 1C2169 OB44 2 -0.155 0.225 0.507 - 1C2169 OB77 3 -0.053 0.400 0.294 - 1C2169 OB88 4 -0.097 0.125 0.294 - 1C2169OBO55 5 0.202 0.848 0.294 - 1C2169OBT66 6 0.164 0.574 0.294 - 1C2169OBT33 7 0.062 0.399 0.506 - 1C2169OBO22 8 0.106 0.673 0.507 - 1C2169OBT34 9 -0.031 0.293 0.730 - 1C2169 OB14 10 0.316 0.988 0.729 - 1C2169OBT43 11 0.229 0.342 0.706 - 1C2169 OB85 12 -0.221 0.057 0.070 - 1C2169 OB78 13 -0.052 0.259 0.071 - 1C2169 OB58 14 0.035 0.008 0.095 - 1C2169OBT67 15 0.040 0.505 0.070 - 1C2169OBT56 16 0.209 0.707 0.071 - 1C2169OBT76 17 0.296 0.457 0.095 - 1C2169 OB12 18 0.229 0.742 0.730 - 1C2169OBT23 19 0.061 0.539 0.729 - 1C2169 OB21 20 0.490 0.790 0.706 - 1C2169 ST1 21 0.336 0.840 0.668 - 1C2169 ST4 22 -0.170 0.238 0.669 - 1C2169 ST7 23 -0.072 0.407 0.132 - 1C2169 ST8 24 -0.082 0.112 0.131 - 1C2169 ST5 25 0.183 0.856 0.132 - 1C2169 AT6 26 0.179 0.561 0.131 - 1C2169 AT3 27 0.081 0.391 0.668 - 1C2169 ST2 28 0.091 0.686 0.669 - 1C2169 HO3 29 0.084 0.120 0.595 - 1C2169 HO4 30 0.181 0.230 0.205 - 1C2169 HO2 31 0.441 0.679 0.205 - 1C2169 HO1 32 0.344 0.568 0.595 - 1C2169 OH3 33 0.101 0.122 0.499 - 1C2169 OH4 34 0.163 0.228 0.301 - 1C2169 OHS2 35 0.424 0.677 0.301 - 1C2169 OHS1 36 0.362 0.570 0.499 - 1C2169 AO4 37 0.260 0.101 0.400 - 1C2169 AO3 38 0.004 0.249 0.400 - 1C2169 MGO1 39 0.265 0.698 0.400 - 1C2169 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2169.itp b/package/ClayCode/data/data/UCS/CD21/C2169.itp deleted file mode 100644 index b611562d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2169.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2169 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2169 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2169 OB44 2 -1.055442 16.000000 - 3 ob 1 C2169 OB77 3 -1.055442 16.000000 - 4 ob 1 C2169 OB88 4 -1.055442 16.000000 - 5 obos 1 C2169 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2169 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2169 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2169 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2169 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2169 OB14 10 -1.055442 16.000000 - 11 obts 1 C2169 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2169 OB85 12 -1.055442 16.000000 - 13 ob 1 C2169 OB78 13 -1.055442 16.000000 - 14 ob 1 C2169 OB58 14 -1.055442 16.000000 - 15 obts 1 C2169 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2169 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2169 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2169 OB12 18 -1.055442 16.000000 - 19 obts 1 C2169 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2169 OB21 20 -1.055442 16.000000 - 21 st 1 C2169 ST1 21 2.100000 28.090000 - 22 st 1 C2169 ST4 22 2.100000 28.090000 - 23 st 1 C2169 ST7 23 2.100000 28.090000 - 24 st 1 C2169 ST8 24 2.100000 28.090000 - 25 st 1 C2169 ST5 25 2.100000 28.090000 - 26 at 1 C2169 AT6 26 1.575000 26.980000 - 27 at 1 C2169 AT3 27 1.575000 26.980000 - 28 st 1 C2169 ST2 28 2.100000 28.090000 - 29 ho 1 C2169 HO3 29 0.425000 1.008000 - 30 ho 1 C2169 HO4 30 0.425000 1.008000 - 31 ho 1 C2169 HO2 31 0.425000 1.008000 - 32 ho 1 C2169 HO1 32 0.425000 1.008000 - 33 oh 1 C2169 OH3 33 -0.955440 16.000000 - 34 oh 1 C2169 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2169 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2169 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2169 AO4 37 1.575000 26.980000 - 38 ao 1 C2169 AO3 38 1.575000 26.980000 - 39 mgo 1 C2169 MGO1 39 1.360000 24.310000 - 40 ao 1 C2169 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2170.gro b/package/ClayCode/data/data/UCS/CD21/C2170.gro deleted file mode 100644 index d7c9574f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2170.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2170 - 40 - 1C2170OBT11 1 0.317 0.847 0.506 - 1C2170 OB44 2 -0.155 0.225 0.507 - 1C2170 OB77 3 -0.053 0.400 0.294 - 1C2170OBT88 4 -0.097 0.125 0.294 - 1C2170 OB55 5 0.202 0.848 0.294 - 1C2170 OB66 6 0.164 0.574 0.294 - 1C2170OBT33 7 0.062 0.399 0.506 - 1C2170 OB22 8 0.106 0.673 0.507 - 1C2170OBT34 9 -0.031 0.293 0.730 - 1C2170OBT14 10 0.316 0.988 0.729 - 1C2170OBT43 11 0.229 0.342 0.706 - 1C2170OBT85 12 -0.221 0.057 0.070 - 1C2170OBT78 13 -0.052 0.259 0.071 - 1C2170OBT58 14 0.035 0.008 0.095 - 1C2170 OB67 15 0.040 0.505 0.070 - 1C2170 OB56 16 0.209 0.707 0.071 - 1C2170 OB76 17 0.296 0.457 0.095 - 1C2170OBT12 18 0.229 0.742 0.730 - 1C2170OBT23 19 0.061 0.539 0.729 - 1C2170OBT21 20 0.490 0.790 0.706 - 1C2170 FET1 21 0.336 0.840 0.668 - 1C2170 ST4 22 -0.170 0.238 0.669 - 1C2170 ST7 23 -0.072 0.407 0.132 - 1C2170 FET8 24 -0.082 0.112 0.131 - 1C2170 ST5 25 0.183 0.856 0.132 - 1C2170 ST6 26 0.179 0.561 0.131 - 1C2170 AT3 27 0.081 0.391 0.668 - 1C2170 ST2 28 0.091 0.686 0.669 - 1C2170 HO3 29 0.084 0.120 0.595 - 1C2170 HO4 30 0.181 0.230 0.205 - 1C2170 HO2 31 0.441 0.679 0.205 - 1C2170 HO1 32 0.344 0.568 0.595 - 1C2170 OH3 33 0.101 0.122 0.499 - 1C2170 OH4 34 0.163 0.228 0.301 - 1C2170 OH2 35 0.424 0.677 0.301 - 1C2170 OH1 36 0.362 0.570 0.499 - 1C2170 AO4 37 0.260 0.101 0.400 - 1C2170 AO3 38 0.004 0.249 0.400 - 1C2170 AO1 39 0.265 0.698 0.400 - 1C2170 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2170.itp b/package/ClayCode/data/data/UCS/CD21/C2170.itp deleted file mode 100644 index cee4cd8b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2170.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2170 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2170 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2170 OB44 2 -1.049975 16.000000 - 3 ob 1 C2170 OB77 3 -1.049975 16.000000 - 4 obts 1 C2170 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2170 OB55 5 -1.049975 16.000000 - 6 ob 1 C2170 OB66 6 -1.049975 16.000000 - 7 obts 1 C2170 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2170 OB22 8 -1.049975 16.000000 - 9 obts 1 C2170 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2170 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2170 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2170 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2170 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2170 OBT58 14 -1.168775 16.000000 - 15 ob 1 C2170 OB67 15 -1.049975 16.000000 - 16 ob 1 C2170 OB56 16 -1.049975 16.000000 - 17 ob 1 C2170 OB76 17 -1.049975 16.000000 - 18 obts 1 C2170 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2170 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2170 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2170 FET1 21 1.575000 55.850000 - 22 st 1 C2170 ST4 22 2.100000 28.090000 - 23 st 1 C2170 ST7 23 2.100000 28.090000 - 24 fet 1 C2170 FET8 24 1.575000 55.850000 - 25 st 1 C2170 ST5 25 2.100000 28.090000 - 26 st 1 C2170 ST6 26 2.100000 28.090000 - 27 at 1 C2170 AT3 27 1.575000 26.980000 - 28 st 1 C2170 ST2 28 2.100000 28.090000 - 29 ho 1 C2170 HO3 29 0.425000 1.008000 - 30 ho 1 C2170 HO4 30 0.425000 1.008000 - 31 ho 1 C2170 HO2 31 0.425000 1.008000 - 32 ho 1 C2170 HO1 32 0.425000 1.008000 - 33 oh 1 C2170 OH3 33 -0.949975 16.000000 - 34 oh 1 C2170 OH4 34 -0.949975 16.000000 - 35 oh 1 C2170 OH2 35 -0.949975 16.000000 - 36 oh 1 C2170 OH1 36 -0.949975 16.000000 - 37 ao 1 C2170 AO4 37 1.575000 26.980000 - 38 ao 1 C2170 AO3 38 1.575000 26.980000 - 39 ao 1 C2170 AO1 39 1.575000 26.980000 - 40 ao 1 C2170 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2171.gro b/package/ClayCode/data/data/UCS/CD21/C2171.gro deleted file mode 100644 index 58c9cfcd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2171.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2171 - 40 - 1C2171OBT11 1 0.317 0.847 0.506 - 1C2171 OB44 2 -0.155 0.225 0.507 - 1C2171 OB77 3 -0.053 0.400 0.294 - 1C2171 OB88 4 -0.097 0.125 0.294 - 1C2171 OB55 5 0.202 0.848 0.294 - 1C2171OBT66 6 0.164 0.574 0.294 - 1C2171OBT33 7 0.062 0.399 0.506 - 1C2171 OB22 8 0.106 0.673 0.507 - 1C2171OBT34 9 -0.031 0.293 0.730 - 1C2171OBT14 10 0.316 0.988 0.729 - 1C2171OBT43 11 0.229 0.342 0.706 - 1C2171 OB85 12 -0.221 0.057 0.070 - 1C2171 OB78 13 -0.052 0.259 0.071 - 1C2171 OB58 14 0.035 0.008 0.095 - 1C2171OBT67 15 0.040 0.505 0.070 - 1C2171OBT56 16 0.209 0.707 0.071 - 1C2171OBT76 17 0.296 0.457 0.095 - 1C2171OBT12 18 0.229 0.742 0.730 - 1C2171OBT23 19 0.061 0.539 0.729 - 1C2171OBT21 20 0.490 0.790 0.706 - 1C2171 FET1 21 0.336 0.840 0.668 - 1C2171 ST4 22 -0.170 0.238 0.669 - 1C2171 ST7 23 -0.072 0.407 0.132 - 1C2171 ST8 24 -0.082 0.112 0.131 - 1C2171 ST5 25 0.183 0.856 0.132 - 1C2171 FET6 26 0.179 0.561 0.131 - 1C2171 AT3 27 0.081 0.391 0.668 - 1C2171 ST2 28 0.091 0.686 0.669 - 1C2171 HO3 29 0.084 0.120 0.595 - 1C2171 HO4 30 0.181 0.230 0.205 - 1C2171 HO2 31 0.441 0.679 0.205 - 1C2171 HO1 32 0.344 0.568 0.595 - 1C2171 OH3 33 0.101 0.122 0.499 - 1C2171 OH4 34 0.163 0.228 0.301 - 1C2171 OH2 35 0.424 0.677 0.301 - 1C2171 OH1 36 0.362 0.570 0.499 - 1C2171 AO4 37 0.260 0.101 0.400 - 1C2171 AO3 38 0.004 0.249 0.400 - 1C2171 AO1 39 0.265 0.698 0.400 - 1C2171 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2171.itp b/package/ClayCode/data/data/UCS/CD21/C2171.itp deleted file mode 100644 index fc8aa11d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2171.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2171 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2171 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2171 OB44 2 -1.049975 16.000000 - 3 ob 1 C2171 OB77 3 -1.049975 16.000000 - 4 ob 1 C2171 OB88 4 -1.049975 16.000000 - 5 ob 1 C2171 OB55 5 -1.049975 16.000000 - 6 obts 1 C2171 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2171 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2171 OB22 8 -1.049975 16.000000 - 9 obts 1 C2171 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2171 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2171 OBT43 11 -1.168775 16.000000 - 12 ob 1 C2171 OB85 12 -1.049975 16.000000 - 13 ob 1 C2171 OB78 13 -1.049975 16.000000 - 14 ob 1 C2171 OB58 14 -1.049975 16.000000 - 15 obts 1 C2171 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2171 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2171 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2171 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2171 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2171 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2171 FET1 21 1.575000 55.850000 - 22 st 1 C2171 ST4 22 2.100000 28.090000 - 23 st 1 C2171 ST7 23 2.100000 28.090000 - 24 st 1 C2171 ST8 24 2.100000 28.090000 - 25 st 1 C2171 ST5 25 2.100000 28.090000 - 26 fet 1 C2171 FET6 26 1.575000 55.850000 - 27 at 1 C2171 AT3 27 1.575000 26.980000 - 28 st 1 C2171 ST2 28 2.100000 28.090000 - 29 ho 1 C2171 HO3 29 0.425000 1.008000 - 30 ho 1 C2171 HO4 30 0.425000 1.008000 - 31 ho 1 C2171 HO2 31 0.425000 1.008000 - 32 ho 1 C2171 HO1 32 0.425000 1.008000 - 33 oh 1 C2171 OH3 33 -0.949975 16.000000 - 34 oh 1 C2171 OH4 34 -0.949975 16.000000 - 35 oh 1 C2171 OH2 35 -0.949975 16.000000 - 36 oh 1 C2171 OH1 36 -0.949975 16.000000 - 37 ao 1 C2171 AO4 37 1.575000 26.980000 - 38 ao 1 C2171 AO3 38 1.575000 26.980000 - 39 ao 1 C2171 AO1 39 1.575000 26.980000 - 40 ao 1 C2171 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2172.gro b/package/ClayCode/data/data/UCS/CD21/C2172.gro deleted file mode 100644 index 8eebf0c2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2172.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2172 - 40 - 1C2172OBT11 1 0.317 0.847 0.506 - 1C2172 OB44 2 -0.155 0.225 0.507 - 1C2172 OB77 3 -0.053 0.400 0.294 - 1C2172 OB88 4 -0.097 0.125 0.294 - 1C2172 OB55 5 0.202 0.848 0.294 - 1C2172 OB66 6 0.164 0.574 0.294 - 1C2172OBT33 7 0.062 0.399 0.506 - 1C2172 OB22 8 0.106 0.673 0.507 - 1C2172OBT34 9 -0.031 0.293 0.730 - 1C2172OBT14 10 0.316 0.988 0.729 - 1C2172OBT43 11 0.229 0.342 0.706 - 1C2172 OB85 12 -0.221 0.057 0.070 - 1C2172 OB78 13 -0.052 0.259 0.071 - 1C2172 OB58 14 0.035 0.008 0.095 - 1C2172 OB67 15 0.040 0.505 0.070 - 1C2172 OB56 16 0.209 0.707 0.071 - 1C2172 OB76 17 0.296 0.457 0.095 - 1C2172OBT12 18 0.229 0.742 0.730 - 1C2172OBT23 19 0.061 0.539 0.729 - 1C2172OBT21 20 0.490 0.790 0.706 - 1C2172 FET1 21 0.336 0.840 0.668 - 1C2172 ST4 22 -0.170 0.238 0.669 - 1C2172 ST7 23 -0.072 0.407 0.132 - 1C2172 ST8 24 -0.082 0.112 0.131 - 1C2172 ST5 25 0.183 0.856 0.132 - 1C2172 ST6 26 0.179 0.561 0.131 - 1C2172 AT3 27 0.081 0.391 0.668 - 1C2172 ST2 28 0.091 0.686 0.669 - 1C2172 HO3 29 0.084 0.120 0.595 - 1C2172 HO4 30 0.181 0.230 0.205 - 1C2172 HO2 31 0.441 0.679 0.205 - 1C2172 HO1 32 0.344 0.568 0.595 - 1C2172 OH3 33 0.101 0.122 0.499 - 1C2172 OH4 34 0.163 0.228 0.301 - 1C2172 OH2 35 0.424 0.677 0.301 - 1C2172 OH1 36 0.362 0.570 0.499 - 1C2172 AO4 37 0.260 0.101 0.400 - 1C2172 FEO3 38 0.004 0.249 0.400 - 1C2172 AO1 39 0.265 0.698 0.400 - 1C2172 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2172.itp b/package/ClayCode/data/data/UCS/CD21/C2172.itp deleted file mode 100644 index 91d3f53c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2172.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2172 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2172 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2172 OB44 2 -1.049983 16.000000 - 3 ob 1 C2172 OB77 3 -1.049983 16.000000 - 4 ob 1 C2172 OB88 4 -1.049983 16.000000 - 5 ob 1 C2172 OB55 5 -1.049983 16.000000 - 6 ob 1 C2172 OB66 6 -1.049983 16.000000 - 7 obts 1 C2172 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2172 OB22 8 -1.049983 16.000000 - 9 obts 1 C2172 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2172 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2172 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2172 OB85 12 -1.049983 16.000000 - 13 ob 1 C2172 OB78 13 -1.049983 16.000000 - 14 ob 1 C2172 OB58 14 -1.049983 16.000000 - 15 ob 1 C2172 OB67 15 -1.049983 16.000000 - 16 ob 1 C2172 OB56 16 -1.049983 16.000000 - 17 ob 1 C2172 OB76 17 -1.049983 16.000000 - 18 obts 1 C2172 OBT12 18 -1.168783 16.000000 - 19 obts 1 C2172 OBT23 19 -1.168783 16.000000 - 20 obts 1 C2172 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2172 FET1 21 1.575000 55.850000 - 22 st 1 C2172 ST4 22 2.100000 28.090000 - 23 st 1 C2172 ST7 23 2.100000 28.090000 - 24 st 1 C2172 ST8 24 2.100000 28.090000 - 25 st 1 C2172 ST5 25 2.100000 28.090000 - 26 st 1 C2172 ST6 26 2.100000 28.090000 - 27 at 1 C2172 AT3 27 1.575000 26.980000 - 28 st 1 C2172 ST2 28 2.100000 28.090000 - 29 ho 1 C2172 HO3 29 0.425000 1.008000 - 30 ho 1 C2172 HO4 30 0.425000 1.008000 - 31 ho 1 C2172 HO2 31 0.425000 1.008000 - 32 ho 1 C2172 HO1 32 0.425000 1.008000 - 33 oh 1 C2172 OH3 33 -0.949985 16.000000 - 34 oh 1 C2172 OH4 34 -0.949985 16.000000 - 35 oh 1 C2172 OH2 35 -0.949985 16.000000 - 36 oh 1 C2172 OH1 36 -0.949985 16.000000 - 37 ao 1 C2172 AO4 37 1.575000 26.980000 - 38 feo 1 C2172 FEO3 38 1.575000 55.850000 - 39 ao 1 C2172 AO1 39 1.575000 26.980000 - 40 ao 1 C2172 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2173.gro b/package/ClayCode/data/data/UCS/CD21/C2173.gro deleted file mode 100644 index 8c005a74..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2173.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2173 - 40 - 1C2173OBT11 1 0.317 0.847 0.506 - 1C2173 OB44 2 -0.155 0.225 0.507 - 1C2173 OB77 3 -0.053 0.400 0.294 - 1C2173 OB88 4 -0.097 0.125 0.294 - 1C2173 OB55 5 0.202 0.848 0.294 - 1C2173 OB66 6 0.164 0.574 0.294 - 1C2173OBT33 7 0.062 0.399 0.506 - 1C2173 OB22 8 0.106 0.673 0.507 - 1C2173OBT34 9 -0.031 0.293 0.730 - 1C2173OBT14 10 0.316 0.988 0.729 - 1C2173OBT43 11 0.229 0.342 0.706 - 1C2173 OB85 12 -0.221 0.057 0.070 - 1C2173 OB78 13 -0.052 0.259 0.071 - 1C2173 OB58 14 0.035 0.008 0.095 - 1C2173 OB67 15 0.040 0.505 0.070 - 1C2173 OB56 16 0.209 0.707 0.071 - 1C2173 OB76 17 0.296 0.457 0.095 - 1C2173OBT12 18 0.229 0.742 0.730 - 1C2173OBT23 19 0.061 0.539 0.729 - 1C2173OBT21 20 0.490 0.790 0.706 - 1C2173 FET1 21 0.336 0.840 0.668 - 1C2173 ST4 22 -0.170 0.238 0.669 - 1C2173 ST7 23 -0.072 0.407 0.132 - 1C2173 ST8 24 -0.082 0.112 0.131 - 1C2173 ST5 25 0.183 0.856 0.132 - 1C2173 ST6 26 0.179 0.561 0.131 - 1C2173 AT3 27 0.081 0.391 0.668 - 1C2173 ST2 28 0.091 0.686 0.669 - 1C2173 HO3 29 0.084 0.120 0.595 - 1C2173 HO4 30 0.181 0.230 0.205 - 1C2173 HO2 31 0.441 0.679 0.205 - 1C2173 HO1 32 0.344 0.568 0.595 - 1C2173 OH3 33 0.101 0.122 0.499 - 1C2173 OH4 34 0.163 0.228 0.301 - 1C2173 OH2 35 0.424 0.677 0.301 - 1C2173 OH1 36 0.362 0.570 0.499 - 1C2173 AO4 37 0.260 0.101 0.400 - 1C2173 AO3 38 0.004 0.249 0.400 - 1C2173 FEO1 39 0.265 0.698 0.400 - 1C2173 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2173.itp b/package/ClayCode/data/data/UCS/CD21/C2173.itp deleted file mode 100644 index 5a915dec..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2173.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2173 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2173 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2173 OB44 2 -1.049983 16.000000 - 3 ob 1 C2173 OB77 3 -1.049983 16.000000 - 4 ob 1 C2173 OB88 4 -1.049983 16.000000 - 5 ob 1 C2173 OB55 5 -1.049983 16.000000 - 6 ob 1 C2173 OB66 6 -1.049983 16.000000 - 7 obts 1 C2173 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2173 OB22 8 -1.049983 16.000000 - 9 obts 1 C2173 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2173 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2173 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2173 OB85 12 -1.049983 16.000000 - 13 ob 1 C2173 OB78 13 -1.049983 16.000000 - 14 ob 1 C2173 OB58 14 -1.049983 16.000000 - 15 ob 1 C2173 OB67 15 -1.049983 16.000000 - 16 ob 1 C2173 OB56 16 -1.049983 16.000000 - 17 ob 1 C2173 OB76 17 -1.049983 16.000000 - 18 obts 1 C2173 OBT12 18 -1.168783 16.000000 - 19 obts 1 C2173 OBT23 19 -1.168783 16.000000 - 20 obts 1 C2173 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2173 FET1 21 1.575000 55.850000 - 22 st 1 C2173 ST4 22 2.100000 28.090000 - 23 st 1 C2173 ST7 23 2.100000 28.090000 - 24 st 1 C2173 ST8 24 2.100000 28.090000 - 25 st 1 C2173 ST5 25 2.100000 28.090000 - 26 st 1 C2173 ST6 26 2.100000 28.090000 - 27 at 1 C2173 AT3 27 1.575000 26.980000 - 28 st 1 C2173 ST2 28 2.100000 28.090000 - 29 ho 1 C2173 HO3 29 0.425000 1.008000 - 30 ho 1 C2173 HO4 30 0.425000 1.008000 - 31 ho 1 C2173 HO2 31 0.425000 1.008000 - 32 ho 1 C2173 HO1 32 0.425000 1.008000 - 33 oh 1 C2173 OH3 33 -0.949985 16.000000 - 34 oh 1 C2173 OH4 34 -0.949985 16.000000 - 35 oh 1 C2173 OH2 35 -0.949985 16.000000 - 36 oh 1 C2173 OH1 36 -0.949985 16.000000 - 37 ao 1 C2173 AO4 37 1.575000 26.980000 - 38 ao 1 C2173 AO3 38 1.575000 26.980000 - 39 feo 1 C2173 FEO1 39 1.575000 55.850000 - 40 ao 1 C2173 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2174.gro b/package/ClayCode/data/data/UCS/CD21/C2174.gro deleted file mode 100644 index d7f45268..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2174.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2174 - 40 - 1C2174OBT11 1 0.317 0.847 0.506 - 1C2174OBO44 2 -0.155 0.225 0.507 - 1C2174OBO77 3 -0.053 0.400 0.294 - 1C2174OBO88 4 -0.097 0.125 0.294 - 1C2174 OB55 5 0.202 0.848 0.294 - 1C2174 OB66 6 0.164 0.574 0.294 - 1C2174OBT33 7 0.062 0.399 0.506 - 1C2174 OB22 8 0.106 0.673 0.507 - 1C2174OBT34 9 -0.031 0.293 0.730 - 1C2174OBT14 10 0.316 0.988 0.729 - 1C2174OBT43 11 0.229 0.342 0.706 - 1C2174 OB85 12 -0.221 0.057 0.070 - 1C2174 OB78 13 -0.052 0.259 0.071 - 1C2174 OB58 14 0.035 0.008 0.095 - 1C2174 OB67 15 0.040 0.505 0.070 - 1C2174 OB56 16 0.209 0.707 0.071 - 1C2174 OB76 17 0.296 0.457 0.095 - 1C2174OBT12 18 0.229 0.742 0.730 - 1C2174OBT23 19 0.061 0.539 0.729 - 1C2174OBT21 20 0.490 0.790 0.706 - 1C2174 FET1 21 0.336 0.840 0.668 - 1C2174 ST4 22 -0.170 0.238 0.669 - 1C2174 ST7 23 -0.072 0.407 0.132 - 1C2174 ST8 24 -0.082 0.112 0.131 - 1C2174 ST5 25 0.183 0.856 0.132 - 1C2174 ST6 26 0.179 0.561 0.131 - 1C2174 AT3 27 0.081 0.391 0.668 - 1C2174 ST2 28 0.091 0.686 0.669 - 1C2174 HO3 29 0.084 0.120 0.595 - 1C2174 HO4 30 0.181 0.230 0.205 - 1C2174 HO2 31 0.441 0.679 0.205 - 1C2174 HO1 32 0.344 0.568 0.595 - 1C2174 OHS3 33 0.101 0.122 0.499 - 1C2174 OHS4 34 0.163 0.228 0.301 - 1C2174 OH2 35 0.424 0.677 0.301 - 1C2174 OH1 36 0.362 0.570 0.499 - 1C2174 AO4 37 0.260 0.101 0.400 - 1C2174 FE23 38 0.004 0.249 0.400 - 1C2174 AO1 39 0.265 0.698 0.400 - 1C2174 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2174.itp b/package/ClayCode/data/data/UCS/CD21/C2174.itp deleted file mode 100644 index 9423dd16..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2174.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2174 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2174 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2174 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2174 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2174 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2174 OB55 5 -1.055442 16.000000 - 6 ob 1 C2174 OB66 6 -1.055442 16.000000 - 7 obts 1 C2174 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2174 OB22 8 -1.055442 16.000000 - 9 obts 1 C2174 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2174 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2174 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2174 OB85 12 -1.055442 16.000000 - 13 ob 1 C2174 OB78 13 -1.055442 16.000000 - 14 ob 1 C2174 OB58 14 -1.055442 16.000000 - 15 ob 1 C2174 OB67 15 -1.055442 16.000000 - 16 ob 1 C2174 OB56 16 -1.055442 16.000000 - 17 ob 1 C2174 OB76 17 -1.055442 16.000000 - 18 obts 1 C2174 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2174 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2174 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2174 FET1 21 1.575000 55.850000 - 22 st 1 C2174 ST4 22 2.100000 28.090000 - 23 st 1 C2174 ST7 23 2.100000 28.090000 - 24 st 1 C2174 ST8 24 2.100000 28.090000 - 25 st 1 C2174 ST5 25 2.100000 28.090000 - 26 st 1 C2174 ST6 26 2.100000 28.090000 - 27 at 1 C2174 AT3 27 1.575000 26.980000 - 28 st 1 C2174 ST2 28 2.100000 28.090000 - 29 ho 1 C2174 HO3 29 0.425000 1.008000 - 30 ho 1 C2174 HO4 30 0.425000 1.008000 - 31 ho 1 C2174 HO2 31 0.425000 1.008000 - 32 ho 1 C2174 HO1 32 0.425000 1.008000 - 33 ohs 1 C2174 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2174 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2174 OH2 35 -0.955440 16.000000 - 36 oh 1 C2174 OH1 36 -0.955440 16.000000 - 37 ao 1 C2174 AO4 37 1.575000 26.980000 - 38 fe2 1 C2174 FE23 38 1.360000 55.850000 - 39 ao 1 C2174 AO1 39 1.575000 26.980000 - 40 ao 1 C2174 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2175.gro b/package/ClayCode/data/data/UCS/CD21/C2175.gro deleted file mode 100644 index b2f98b3a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2175.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2175 - 40 - 1C2175OBT11 1 0.317 0.847 0.506 - 1C2175 OB44 2 -0.155 0.225 0.507 - 1C2175 OB77 3 -0.053 0.400 0.294 - 1C2175 OB88 4 -0.097 0.125 0.294 - 1C2175OBO55 5 0.202 0.848 0.294 - 1C2175OBO66 6 0.164 0.574 0.294 - 1C2175OBT33 7 0.062 0.399 0.506 - 1C2175OBO22 8 0.106 0.673 0.507 - 1C2175OBT34 9 -0.031 0.293 0.730 - 1C2175OBT14 10 0.316 0.988 0.729 - 1C2175OBT43 11 0.229 0.342 0.706 - 1C2175 OB85 12 -0.221 0.057 0.070 - 1C2175 OB78 13 -0.052 0.259 0.071 - 1C2175 OB58 14 0.035 0.008 0.095 - 1C2175 OB67 15 0.040 0.505 0.070 - 1C2175 OB56 16 0.209 0.707 0.071 - 1C2175 OB76 17 0.296 0.457 0.095 - 1C2175OBT12 18 0.229 0.742 0.730 - 1C2175OBT23 19 0.061 0.539 0.729 - 1C2175OBT21 20 0.490 0.790 0.706 - 1C2175 FET1 21 0.336 0.840 0.668 - 1C2175 ST4 22 -0.170 0.238 0.669 - 1C2175 ST7 23 -0.072 0.407 0.132 - 1C2175 ST8 24 -0.082 0.112 0.131 - 1C2175 ST5 25 0.183 0.856 0.132 - 1C2175 ST6 26 0.179 0.561 0.131 - 1C2175 AT3 27 0.081 0.391 0.668 - 1C2175 ST2 28 0.091 0.686 0.669 - 1C2175 HO3 29 0.084 0.120 0.595 - 1C2175 HO4 30 0.181 0.230 0.205 - 1C2175 HO2 31 0.441 0.679 0.205 - 1C2175 HO1 32 0.344 0.568 0.595 - 1C2175 OH3 33 0.101 0.122 0.499 - 1C2175 OH4 34 0.163 0.228 0.301 - 1C2175 OHS2 35 0.424 0.677 0.301 - 1C2175 OHS1 36 0.362 0.570 0.499 - 1C2175 AO4 37 0.260 0.101 0.400 - 1C2175 AO3 38 0.004 0.249 0.400 - 1C2175 FE21 39 0.265 0.698 0.400 - 1C2175 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2175.itp b/package/ClayCode/data/data/UCS/CD21/C2175.itp deleted file mode 100644 index 60ba8328..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2175.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2175 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2175 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2175 OB44 2 -1.055442 16.000000 - 3 ob 1 C2175 OB77 3 -1.055442 16.000000 - 4 ob 1 C2175 OB88 4 -1.055442 16.000000 - 5 obos 1 C2175 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2175 OBO66 6 -1.186242 16.000000 - 7 obts 1 C2175 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2175 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2175 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2175 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2175 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2175 OB85 12 -1.055442 16.000000 - 13 ob 1 C2175 OB78 13 -1.055442 16.000000 - 14 ob 1 C2175 OB58 14 -1.055442 16.000000 - 15 ob 1 C2175 OB67 15 -1.055442 16.000000 - 16 ob 1 C2175 OB56 16 -1.055442 16.000000 - 17 ob 1 C2175 OB76 17 -1.055442 16.000000 - 18 obts 1 C2175 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2175 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2175 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2175 FET1 21 1.575000 55.850000 - 22 st 1 C2175 ST4 22 2.100000 28.090000 - 23 st 1 C2175 ST7 23 2.100000 28.090000 - 24 st 1 C2175 ST8 24 2.100000 28.090000 - 25 st 1 C2175 ST5 25 2.100000 28.090000 - 26 st 1 C2175 ST6 26 2.100000 28.090000 - 27 at 1 C2175 AT3 27 1.575000 26.980000 - 28 st 1 C2175 ST2 28 2.100000 28.090000 - 29 ho 1 C2175 HO3 29 0.425000 1.008000 - 30 ho 1 C2175 HO4 30 0.425000 1.008000 - 31 ho 1 C2175 HO2 31 0.425000 1.008000 - 32 ho 1 C2175 HO1 32 0.425000 1.008000 - 33 oh 1 C2175 OH3 33 -0.955440 16.000000 - 34 oh 1 C2175 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2175 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2175 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2175 AO4 37 1.575000 26.980000 - 38 ao 1 C2175 AO3 38 1.575000 26.980000 - 39 fe2 1 C2175 FE21 39 1.360000 55.850000 - 40 ao 1 C2175 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2176.gro b/package/ClayCode/data/data/UCS/CD21/C2176.gro deleted file mode 100644 index 7c80e9f8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2176.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2176 - 40 - 1C2176OBT11 1 0.317 0.847 0.506 - 1C2176OBO44 2 -0.155 0.225 0.507 - 1C2176OBO77 3 -0.053 0.400 0.294 - 1C2176OBO88 4 -0.097 0.125 0.294 - 1C2176 OB55 5 0.202 0.848 0.294 - 1C2176 OB66 6 0.164 0.574 0.294 - 1C2176OBT33 7 0.062 0.399 0.506 - 1C2176 OB22 8 0.106 0.673 0.507 - 1C2176OBT34 9 -0.031 0.293 0.730 - 1C2176OBT14 10 0.316 0.988 0.729 - 1C2176OBT43 11 0.229 0.342 0.706 - 1C2176 OB85 12 -0.221 0.057 0.070 - 1C2176 OB78 13 -0.052 0.259 0.071 - 1C2176 OB58 14 0.035 0.008 0.095 - 1C2176 OB67 15 0.040 0.505 0.070 - 1C2176 OB56 16 0.209 0.707 0.071 - 1C2176 OB76 17 0.296 0.457 0.095 - 1C2176OBT12 18 0.229 0.742 0.730 - 1C2176OBT23 19 0.061 0.539 0.729 - 1C2176OBT21 20 0.490 0.790 0.706 - 1C2176 FET1 21 0.336 0.840 0.668 - 1C2176 ST4 22 -0.170 0.238 0.669 - 1C2176 ST7 23 -0.072 0.407 0.132 - 1C2176 ST8 24 -0.082 0.112 0.131 - 1C2176 ST5 25 0.183 0.856 0.132 - 1C2176 ST6 26 0.179 0.561 0.131 - 1C2176 AT3 27 0.081 0.391 0.668 - 1C2176 ST2 28 0.091 0.686 0.669 - 1C2176 HO3 29 0.084 0.120 0.595 - 1C2176 HO4 30 0.181 0.230 0.205 - 1C2176 HO2 31 0.441 0.679 0.205 - 1C2176 HO1 32 0.344 0.568 0.595 - 1C2176 OHS3 33 0.101 0.122 0.499 - 1C2176 OHS4 34 0.163 0.228 0.301 - 1C2176 OH2 35 0.424 0.677 0.301 - 1C2176 OH1 36 0.362 0.570 0.499 - 1C2176 AO4 37 0.260 0.101 0.400 - 1C2176 MGO3 38 0.004 0.249 0.400 - 1C2176 AO1 39 0.265 0.698 0.400 - 1C2176 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2176.itp b/package/ClayCode/data/data/UCS/CD21/C2176.itp deleted file mode 100644 index 74636be2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2176.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2176 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2176 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2176 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2176 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2176 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2176 OB55 5 -1.055442 16.000000 - 6 ob 1 C2176 OB66 6 -1.055442 16.000000 - 7 obts 1 C2176 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2176 OB22 8 -1.055442 16.000000 - 9 obts 1 C2176 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2176 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2176 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2176 OB85 12 -1.055442 16.000000 - 13 ob 1 C2176 OB78 13 -1.055442 16.000000 - 14 ob 1 C2176 OB58 14 -1.055442 16.000000 - 15 ob 1 C2176 OB67 15 -1.055442 16.000000 - 16 ob 1 C2176 OB56 16 -1.055442 16.000000 - 17 ob 1 C2176 OB76 17 -1.055442 16.000000 - 18 obts 1 C2176 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2176 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2176 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2176 FET1 21 1.575000 55.850000 - 22 st 1 C2176 ST4 22 2.100000 28.090000 - 23 st 1 C2176 ST7 23 2.100000 28.090000 - 24 st 1 C2176 ST8 24 2.100000 28.090000 - 25 st 1 C2176 ST5 25 2.100000 28.090000 - 26 st 1 C2176 ST6 26 2.100000 28.090000 - 27 at 1 C2176 AT3 27 1.575000 26.980000 - 28 st 1 C2176 ST2 28 2.100000 28.090000 - 29 ho 1 C2176 HO3 29 0.425000 1.008000 - 30 ho 1 C2176 HO4 30 0.425000 1.008000 - 31 ho 1 C2176 HO2 31 0.425000 1.008000 - 32 ho 1 C2176 HO1 32 0.425000 1.008000 - 33 ohs 1 C2176 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2176 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2176 OH2 35 -0.955440 16.000000 - 36 oh 1 C2176 OH1 36 -0.955440 16.000000 - 37 ao 1 C2176 AO4 37 1.575000 26.980000 - 38 mgo 1 C2176 MGO3 38 1.360000 24.310000 - 39 ao 1 C2176 AO1 39 1.575000 26.980000 - 40 ao 1 C2176 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2177.gro b/package/ClayCode/data/data/UCS/CD21/C2177.gro deleted file mode 100644 index 1b973d62..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2177.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2177 - 40 - 1C2177OBT11 1 0.317 0.847 0.506 - 1C2177 OB44 2 -0.155 0.225 0.507 - 1C2177 OB77 3 -0.053 0.400 0.294 - 1C2177 OB88 4 -0.097 0.125 0.294 - 1C2177OBO55 5 0.202 0.848 0.294 - 1C2177OBO66 6 0.164 0.574 0.294 - 1C2177OBT33 7 0.062 0.399 0.506 - 1C2177OBO22 8 0.106 0.673 0.507 - 1C2177OBT34 9 -0.031 0.293 0.730 - 1C2177OBT14 10 0.316 0.988 0.729 - 1C2177OBT43 11 0.229 0.342 0.706 - 1C2177 OB85 12 -0.221 0.057 0.070 - 1C2177 OB78 13 -0.052 0.259 0.071 - 1C2177 OB58 14 0.035 0.008 0.095 - 1C2177 OB67 15 0.040 0.505 0.070 - 1C2177 OB56 16 0.209 0.707 0.071 - 1C2177 OB76 17 0.296 0.457 0.095 - 1C2177OBT12 18 0.229 0.742 0.730 - 1C2177OBT23 19 0.061 0.539 0.729 - 1C2177OBT21 20 0.490 0.790 0.706 - 1C2177 FET1 21 0.336 0.840 0.668 - 1C2177 ST4 22 -0.170 0.238 0.669 - 1C2177 ST7 23 -0.072 0.407 0.132 - 1C2177 ST8 24 -0.082 0.112 0.131 - 1C2177 ST5 25 0.183 0.856 0.132 - 1C2177 ST6 26 0.179 0.561 0.131 - 1C2177 AT3 27 0.081 0.391 0.668 - 1C2177 ST2 28 0.091 0.686 0.669 - 1C2177 HO3 29 0.084 0.120 0.595 - 1C2177 HO4 30 0.181 0.230 0.205 - 1C2177 HO2 31 0.441 0.679 0.205 - 1C2177 HO1 32 0.344 0.568 0.595 - 1C2177 OH3 33 0.101 0.122 0.499 - 1C2177 OH4 34 0.163 0.228 0.301 - 1C2177 OHS2 35 0.424 0.677 0.301 - 1C2177 OHS1 36 0.362 0.570 0.499 - 1C2177 AO4 37 0.260 0.101 0.400 - 1C2177 AO3 38 0.004 0.249 0.400 - 1C2177 MGO1 39 0.265 0.698 0.400 - 1C2177 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2177.itp b/package/ClayCode/data/data/UCS/CD21/C2177.itp deleted file mode 100644 index 068e1451..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2177.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2177 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2177 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2177 OB44 2 -1.055442 16.000000 - 3 ob 1 C2177 OB77 3 -1.055442 16.000000 - 4 ob 1 C2177 OB88 4 -1.055442 16.000000 - 5 obos 1 C2177 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2177 OBO66 6 -1.186242 16.000000 - 7 obts 1 C2177 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2177 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2177 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2177 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2177 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2177 OB85 12 -1.055442 16.000000 - 13 ob 1 C2177 OB78 13 -1.055442 16.000000 - 14 ob 1 C2177 OB58 14 -1.055442 16.000000 - 15 ob 1 C2177 OB67 15 -1.055442 16.000000 - 16 ob 1 C2177 OB56 16 -1.055442 16.000000 - 17 ob 1 C2177 OB76 17 -1.055442 16.000000 - 18 obts 1 C2177 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2177 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2177 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2177 FET1 21 1.575000 55.850000 - 22 st 1 C2177 ST4 22 2.100000 28.090000 - 23 st 1 C2177 ST7 23 2.100000 28.090000 - 24 st 1 C2177 ST8 24 2.100000 28.090000 - 25 st 1 C2177 ST5 25 2.100000 28.090000 - 26 st 1 C2177 ST6 26 2.100000 28.090000 - 27 at 1 C2177 AT3 27 1.575000 26.980000 - 28 st 1 C2177 ST2 28 2.100000 28.090000 - 29 ho 1 C2177 HO3 29 0.425000 1.008000 - 30 ho 1 C2177 HO4 30 0.425000 1.008000 - 31 ho 1 C2177 HO2 31 0.425000 1.008000 - 32 ho 1 C2177 HO1 32 0.425000 1.008000 - 33 oh 1 C2177 OH3 33 -0.955440 16.000000 - 34 oh 1 C2177 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2177 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2177 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2177 AO4 37 1.575000 26.980000 - 38 ao 1 C2177 AO3 38 1.575000 26.980000 - 39 mgo 1 C2177 MGO1 39 1.360000 24.310000 - 40 ao 1 C2177 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2178.gro b/package/ClayCode/data/data/UCS/CD21/C2178.gro deleted file mode 100644 index 2406427a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2178.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2178 - 40 - 1C2178 OB11 1 0.317 0.847 0.506 - 1C2178 OB44 2 -0.155 0.225 0.507 - 1C2178 OB77 3 -0.053 0.400 0.294 - 1C2178OBT88 4 -0.097 0.125 0.294 - 1C2178 OB55 5 0.202 0.848 0.294 - 1C2178OBT66 6 0.164 0.574 0.294 - 1C2178OBT33 7 0.062 0.399 0.506 - 1C2178 OB22 8 0.106 0.673 0.507 - 1C2178OBT34 9 -0.031 0.293 0.730 - 1C2178 OB14 10 0.316 0.988 0.729 - 1C2178OBT43 11 0.229 0.342 0.706 - 1C2178OBT85 12 -0.221 0.057 0.070 - 1C2178OBT78 13 -0.052 0.259 0.071 - 1C2178OBT58 14 0.035 0.008 0.095 - 1C2178OBT67 15 0.040 0.505 0.070 - 1C2178OBT56 16 0.209 0.707 0.071 - 1C2178OBT76 17 0.296 0.457 0.095 - 1C2178 OB12 18 0.229 0.742 0.730 - 1C2178OBT23 19 0.061 0.539 0.729 - 1C2178 OB21 20 0.490 0.790 0.706 - 1C2178 ST1 21 0.336 0.840 0.668 - 1C2178 ST4 22 -0.170 0.238 0.669 - 1C2178 ST7 23 -0.072 0.407 0.132 - 1C2178 FET8 24 -0.082 0.112 0.131 - 1C2178 ST5 25 0.183 0.856 0.132 - 1C2178 FET6 26 0.179 0.561 0.131 - 1C2178 AT3 27 0.081 0.391 0.668 - 1C2178 ST2 28 0.091 0.686 0.669 - 1C2178 HO3 29 0.084 0.120 0.595 - 1C2178 HO4 30 0.181 0.230 0.205 - 1C2178 HO2 31 0.441 0.679 0.205 - 1C2178 HO1 32 0.344 0.568 0.595 - 1C2178 OH3 33 0.101 0.122 0.499 - 1C2178 OH4 34 0.163 0.228 0.301 - 1C2178 OH2 35 0.424 0.677 0.301 - 1C2178 OH1 36 0.362 0.570 0.499 - 1C2178 AO4 37 0.260 0.101 0.400 - 1C2178 AO3 38 0.004 0.249 0.400 - 1C2178 AO1 39 0.265 0.698 0.400 - 1C2178 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2178.itp b/package/ClayCode/data/data/UCS/CD21/C2178.itp deleted file mode 100644 index 6b7845c2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2178.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2178 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2178 OB11 1 -1.049975 16.000000 - 2 ob 1 C2178 OB44 2 -1.049975 16.000000 - 3 ob 1 C2178 OB77 3 -1.049975 16.000000 - 4 obts 1 C2178 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2178 OB55 5 -1.049975 16.000000 - 6 obts 1 C2178 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2178 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2178 OB22 8 -1.049975 16.000000 - 9 obts 1 C2178 OBT34 9 -1.168775 16.000000 - 10 ob 1 C2178 OB14 10 -1.049975 16.000000 - 11 obts 1 C2178 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2178 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2178 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2178 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2178 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2178 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2178 OBT76 17 -1.168775 16.000000 - 18 ob 1 C2178 OB12 18 -1.049975 16.000000 - 19 obts 1 C2178 OBT23 19 -1.168775 16.000000 - 20 ob 1 C2178 OB21 20 -1.049975 16.000000 - 21 st 1 C2178 ST1 21 2.100000 28.090000 - 22 st 1 C2178 ST4 22 2.100000 28.090000 - 23 st 1 C2178 ST7 23 2.100000 28.090000 - 24 fet 1 C2178 FET8 24 1.575000 55.850000 - 25 st 1 C2178 ST5 25 2.100000 28.090000 - 26 fet 1 C2178 FET6 26 1.575000 55.850000 - 27 at 1 C2178 AT3 27 1.575000 26.980000 - 28 st 1 C2178 ST2 28 2.100000 28.090000 - 29 ho 1 C2178 HO3 29 0.425000 1.008000 - 30 ho 1 C2178 HO4 30 0.425000 1.008000 - 31 ho 1 C2178 HO2 31 0.425000 1.008000 - 32 ho 1 C2178 HO1 32 0.425000 1.008000 - 33 oh 1 C2178 OH3 33 -0.949975 16.000000 - 34 oh 1 C2178 OH4 34 -0.949975 16.000000 - 35 oh 1 C2178 OH2 35 -0.949975 16.000000 - 36 oh 1 C2178 OH1 36 -0.949975 16.000000 - 37 ao 1 C2178 AO4 37 1.575000 26.980000 - 38 ao 1 C2178 AO3 38 1.575000 26.980000 - 39 ao 1 C2178 AO1 39 1.575000 26.980000 - 40 ao 1 C2178 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2179.gro b/package/ClayCode/data/data/UCS/CD21/C2179.gro deleted file mode 100644 index 1541ffdb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2179.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2179 - 40 - 1C2179 OB11 1 0.317 0.847 0.506 - 1C2179 OB44 2 -0.155 0.225 0.507 - 1C2179 OB77 3 -0.053 0.400 0.294 - 1C2179OBT88 4 -0.097 0.125 0.294 - 1C2179 OB55 5 0.202 0.848 0.294 - 1C2179 OB66 6 0.164 0.574 0.294 - 1C2179OBT33 7 0.062 0.399 0.506 - 1C2179 OB22 8 0.106 0.673 0.507 - 1C2179OBT34 9 -0.031 0.293 0.730 - 1C2179 OB14 10 0.316 0.988 0.729 - 1C2179OBT43 11 0.229 0.342 0.706 - 1C2179OBT85 12 -0.221 0.057 0.070 - 1C2179OBT78 13 -0.052 0.259 0.071 - 1C2179OBT58 14 0.035 0.008 0.095 - 1C2179 OB67 15 0.040 0.505 0.070 - 1C2179 OB56 16 0.209 0.707 0.071 - 1C2179 OB76 17 0.296 0.457 0.095 - 1C2179 OB12 18 0.229 0.742 0.730 - 1C2179OBT23 19 0.061 0.539 0.729 - 1C2179 OB21 20 0.490 0.790 0.706 - 1C2179 ST1 21 0.336 0.840 0.668 - 1C2179 ST4 22 -0.170 0.238 0.669 - 1C2179 ST7 23 -0.072 0.407 0.132 - 1C2179 FET8 24 -0.082 0.112 0.131 - 1C2179 ST5 25 0.183 0.856 0.132 - 1C2179 ST6 26 0.179 0.561 0.131 - 1C2179 AT3 27 0.081 0.391 0.668 - 1C2179 ST2 28 0.091 0.686 0.669 - 1C2179 HO3 29 0.084 0.120 0.595 - 1C2179 HO4 30 0.181 0.230 0.205 - 1C2179 HO2 31 0.441 0.679 0.205 - 1C2179 HO1 32 0.344 0.568 0.595 - 1C2179 OH3 33 0.101 0.122 0.499 - 1C2179 OH4 34 0.163 0.228 0.301 - 1C2179 OH2 35 0.424 0.677 0.301 - 1C2179 OH1 36 0.362 0.570 0.499 - 1C2179 AO4 37 0.260 0.101 0.400 - 1C2179 FEO3 38 0.004 0.249 0.400 - 1C2179 AO1 39 0.265 0.698 0.400 - 1C2179 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2179.itp b/package/ClayCode/data/data/UCS/CD21/C2179.itp deleted file mode 100644 index 9f03af57..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2179.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2179 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2179 OB11 1 -1.049983 16.000000 - 2 ob 1 C2179 OB44 2 -1.049983 16.000000 - 3 ob 1 C2179 OB77 3 -1.049983 16.000000 - 4 obts 1 C2179 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2179 OB55 5 -1.049983 16.000000 - 6 ob 1 C2179 OB66 6 -1.049983 16.000000 - 7 obts 1 C2179 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2179 OB22 8 -1.049983 16.000000 - 9 obts 1 C2179 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2179 OB14 10 -1.049983 16.000000 - 11 obts 1 C2179 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2179 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2179 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2179 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2179 OB67 15 -1.049983 16.000000 - 16 ob 1 C2179 OB56 16 -1.049983 16.000000 - 17 ob 1 C2179 OB76 17 -1.049983 16.000000 - 18 ob 1 C2179 OB12 18 -1.049983 16.000000 - 19 obts 1 C2179 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2179 OB21 20 -1.049983 16.000000 - 21 st 1 C2179 ST1 21 2.100000 28.090000 - 22 st 1 C2179 ST4 22 2.100000 28.090000 - 23 st 1 C2179 ST7 23 2.100000 28.090000 - 24 fet 1 C2179 FET8 24 1.575000 55.850000 - 25 st 1 C2179 ST5 25 2.100000 28.090000 - 26 st 1 C2179 ST6 26 2.100000 28.090000 - 27 at 1 C2179 AT3 27 1.575000 26.980000 - 28 st 1 C2179 ST2 28 2.100000 28.090000 - 29 ho 1 C2179 HO3 29 0.425000 1.008000 - 30 ho 1 C2179 HO4 30 0.425000 1.008000 - 31 ho 1 C2179 HO2 31 0.425000 1.008000 - 32 ho 1 C2179 HO1 32 0.425000 1.008000 - 33 oh 1 C2179 OH3 33 -0.949985 16.000000 - 34 oh 1 C2179 OH4 34 -0.949985 16.000000 - 35 oh 1 C2179 OH2 35 -0.949985 16.000000 - 36 oh 1 C2179 OH1 36 -0.949985 16.000000 - 37 ao 1 C2179 AO4 37 1.575000 26.980000 - 38 feo 1 C2179 FEO3 38 1.575000 55.850000 - 39 ao 1 C2179 AO1 39 1.575000 26.980000 - 40 ao 1 C2179 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2180.gro b/package/ClayCode/data/data/UCS/CD21/C2180.gro deleted file mode 100644 index 02198919..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2180.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2180 - 40 - 1C2180 OB11 1 0.317 0.847 0.506 - 1C2180 OB44 2 -0.155 0.225 0.507 - 1C2180 OB77 3 -0.053 0.400 0.294 - 1C2180OBT88 4 -0.097 0.125 0.294 - 1C2180 OB55 5 0.202 0.848 0.294 - 1C2180 OB66 6 0.164 0.574 0.294 - 1C2180OBT33 7 0.062 0.399 0.506 - 1C2180 OB22 8 0.106 0.673 0.507 - 1C2180OBT34 9 -0.031 0.293 0.730 - 1C2180 OB14 10 0.316 0.988 0.729 - 1C2180OBT43 11 0.229 0.342 0.706 - 1C2180OBT85 12 -0.221 0.057 0.070 - 1C2180OBT78 13 -0.052 0.259 0.071 - 1C2180OBT58 14 0.035 0.008 0.095 - 1C2180 OB67 15 0.040 0.505 0.070 - 1C2180 OB56 16 0.209 0.707 0.071 - 1C2180 OB76 17 0.296 0.457 0.095 - 1C2180 OB12 18 0.229 0.742 0.730 - 1C2180OBT23 19 0.061 0.539 0.729 - 1C2180 OB21 20 0.490 0.790 0.706 - 1C2180 ST1 21 0.336 0.840 0.668 - 1C2180 ST4 22 -0.170 0.238 0.669 - 1C2180 ST7 23 -0.072 0.407 0.132 - 1C2180 FET8 24 -0.082 0.112 0.131 - 1C2180 ST5 25 0.183 0.856 0.132 - 1C2180 ST6 26 0.179 0.561 0.131 - 1C2180 AT3 27 0.081 0.391 0.668 - 1C2180 ST2 28 0.091 0.686 0.669 - 1C2180 HO3 29 0.084 0.120 0.595 - 1C2180 HO4 30 0.181 0.230 0.205 - 1C2180 HO2 31 0.441 0.679 0.205 - 1C2180 HO1 32 0.344 0.568 0.595 - 1C2180 OH3 33 0.101 0.122 0.499 - 1C2180 OH4 34 0.163 0.228 0.301 - 1C2180 OH2 35 0.424 0.677 0.301 - 1C2180 OH1 36 0.362 0.570 0.499 - 1C2180 AO4 37 0.260 0.101 0.400 - 1C2180 AO3 38 0.004 0.249 0.400 - 1C2180 FEO1 39 0.265 0.698 0.400 - 1C2180 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2180.itp b/package/ClayCode/data/data/UCS/CD21/C2180.itp deleted file mode 100644 index f8507d85..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2180.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2180 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2180 OB11 1 -1.049983 16.000000 - 2 ob 1 C2180 OB44 2 -1.049983 16.000000 - 3 ob 1 C2180 OB77 3 -1.049983 16.000000 - 4 obts 1 C2180 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2180 OB55 5 -1.049983 16.000000 - 6 ob 1 C2180 OB66 6 -1.049983 16.000000 - 7 obts 1 C2180 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2180 OB22 8 -1.049983 16.000000 - 9 obts 1 C2180 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2180 OB14 10 -1.049983 16.000000 - 11 obts 1 C2180 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2180 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2180 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2180 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2180 OB67 15 -1.049983 16.000000 - 16 ob 1 C2180 OB56 16 -1.049983 16.000000 - 17 ob 1 C2180 OB76 17 -1.049983 16.000000 - 18 ob 1 C2180 OB12 18 -1.049983 16.000000 - 19 obts 1 C2180 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2180 OB21 20 -1.049983 16.000000 - 21 st 1 C2180 ST1 21 2.100000 28.090000 - 22 st 1 C2180 ST4 22 2.100000 28.090000 - 23 st 1 C2180 ST7 23 2.100000 28.090000 - 24 fet 1 C2180 FET8 24 1.575000 55.850000 - 25 st 1 C2180 ST5 25 2.100000 28.090000 - 26 st 1 C2180 ST6 26 2.100000 28.090000 - 27 at 1 C2180 AT3 27 1.575000 26.980000 - 28 st 1 C2180 ST2 28 2.100000 28.090000 - 29 ho 1 C2180 HO3 29 0.425000 1.008000 - 30 ho 1 C2180 HO4 30 0.425000 1.008000 - 31 ho 1 C2180 HO2 31 0.425000 1.008000 - 32 ho 1 C2180 HO1 32 0.425000 1.008000 - 33 oh 1 C2180 OH3 33 -0.949985 16.000000 - 34 oh 1 C2180 OH4 34 -0.949985 16.000000 - 35 oh 1 C2180 OH2 35 -0.949985 16.000000 - 36 oh 1 C2180 OH1 36 -0.949985 16.000000 - 37 ao 1 C2180 AO4 37 1.575000 26.980000 - 38 ao 1 C2180 AO3 38 1.575000 26.980000 - 39 feo 1 C2180 FEO1 39 1.575000 55.850000 - 40 ao 1 C2180 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2181.gro b/package/ClayCode/data/data/UCS/CD21/C2181.gro deleted file mode 100644 index f871ab30..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2181.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2181 - 40 - 1C2181 OB11 1 0.317 0.847 0.506 - 1C2181OBO44 2 -0.155 0.225 0.507 - 1C2181OBO77 3 -0.053 0.400 0.294 - 1C2181OBT88 4 -0.097 0.125 0.294 - 1C2181 OB55 5 0.202 0.848 0.294 - 1C2181 OB66 6 0.164 0.574 0.294 - 1C2181OBT33 7 0.062 0.399 0.506 - 1C2181 OB22 8 0.106 0.673 0.507 - 1C2181OBT34 9 -0.031 0.293 0.730 - 1C2181 OB14 10 0.316 0.988 0.729 - 1C2181OBT43 11 0.229 0.342 0.706 - 1C2181OBT85 12 -0.221 0.057 0.070 - 1C2181OBT78 13 -0.052 0.259 0.071 - 1C2181OBT58 14 0.035 0.008 0.095 - 1C2181 OB67 15 0.040 0.505 0.070 - 1C2181 OB56 16 0.209 0.707 0.071 - 1C2181 OB76 17 0.296 0.457 0.095 - 1C2181 OB12 18 0.229 0.742 0.730 - 1C2181OBT23 19 0.061 0.539 0.729 - 1C2181 OB21 20 0.490 0.790 0.706 - 1C2181 ST1 21 0.336 0.840 0.668 - 1C2181 ST4 22 -0.170 0.238 0.669 - 1C2181 ST7 23 -0.072 0.407 0.132 - 1C2181 FET8 24 -0.082 0.112 0.131 - 1C2181 ST5 25 0.183 0.856 0.132 - 1C2181 ST6 26 0.179 0.561 0.131 - 1C2181 AT3 27 0.081 0.391 0.668 - 1C2181 ST2 28 0.091 0.686 0.669 - 1C2181 HO3 29 0.084 0.120 0.595 - 1C2181 HO4 30 0.181 0.230 0.205 - 1C2181 HO2 31 0.441 0.679 0.205 - 1C2181 HO1 32 0.344 0.568 0.595 - 1C2181 OHS3 33 0.101 0.122 0.499 - 1C2181 OHS4 34 0.163 0.228 0.301 - 1C2181 OH2 35 0.424 0.677 0.301 - 1C2181 OH1 36 0.362 0.570 0.499 - 1C2181 AO4 37 0.260 0.101 0.400 - 1C2181 FE23 38 0.004 0.249 0.400 - 1C2181 AO1 39 0.265 0.698 0.400 - 1C2181 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2181.itp b/package/ClayCode/data/data/UCS/CD21/C2181.itp deleted file mode 100644 index d0417c0d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2181.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2181 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2181 OB11 1 -1.060892 16.000000 - 2 obos 1 C2181 OBO44 2 -1.191692 16.000000 - 3 obos 1 C2181 OBO77 3 -1.191692 16.000000 - 4 obts 1 C2181 OBT88 4 -1.179692 16.000000 - 5 ob 1 C2181 OB55 5 -1.060892 16.000000 - 6 ob 1 C2181 OB66 6 -1.060892 16.000000 - 7 obts 1 C2181 OBT33 7 -1.179692 16.000000 - 8 ob 1 C2181 OB22 8 -1.060892 16.000000 - 9 obts 1 C2181 OBT34 9 -1.179692 16.000000 - 10 ob 1 C2181 OB14 10 -1.060892 16.000000 - 11 obts 1 C2181 OBT43 11 -1.179692 16.000000 - 12 obts 1 C2181 OBT85 12 -1.179692 16.000000 - 13 obts 1 C2181 OBT78 13 -1.179692 16.000000 - 14 obts 1 C2181 OBT58 14 -1.179692 16.000000 - 15 ob 1 C2181 OB67 15 -1.060892 16.000000 - 16 ob 1 C2181 OB56 16 -1.060892 16.000000 - 17 ob 1 C2181 OB76 17 -1.060892 16.000000 - 18 ob 1 C2181 OB12 18 -1.060892 16.000000 - 19 obts 1 C2181 OBT23 19 -1.179692 16.000000 - 20 ob 1 C2181 OB21 20 -1.060892 16.000000 - 21 st 1 C2181 ST1 21 2.100000 28.090000 - 22 st 1 C2181 ST4 22 2.100000 28.090000 - 23 st 1 C2181 ST7 23 2.100000 28.090000 - 24 fet 1 C2181 FET8 24 1.575000 55.850000 - 25 st 1 C2181 ST5 25 2.100000 28.090000 - 26 st 1 C2181 ST6 26 2.100000 28.090000 - 27 at 1 C2181 AT3 27 1.575000 26.980000 - 28 st 1 C2181 ST2 28 2.100000 28.090000 - 29 ho 1 C2181 HO3 29 0.425000 1.008000 - 30 ho 1 C2181 HO4 30 0.425000 1.008000 - 31 ho 1 C2181 HO2 31 0.425000 1.008000 - 32 ho 1 C2181 HO1 32 0.425000 1.008000 - 33 ohs 1 C2181 OHS3 33 -1.091690 16.000000 - 34 ohs 1 C2181 OHS4 34 -1.091690 16.000000 - 35 oh 1 C2181 OH2 35 -0.960890 16.000000 - 36 oh 1 C2181 OH1 36 -0.960890 16.000000 - 37 ao 1 C2181 AO4 37 1.575000 26.980000 - 38 fe2 1 C2181 FE23 38 1.360000 55.850000 - 39 ao 1 C2181 AO1 39 1.575000 26.980000 - 40 ao 1 C2181 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2182.gro b/package/ClayCode/data/data/UCS/CD21/C2182.gro deleted file mode 100644 index 7292cc40..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2182.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2182 - 40 - 1C2182OBO11 1 0.317 0.847 0.506 - 1C2182 OB44 2 -0.155 0.225 0.507 - 1C2182 OB77 3 -0.053 0.400 0.294 - 1C2182OBT88 4 -0.097 0.125 0.294 - 1C2182OBO55 5 0.202 0.848 0.294 - 1C2182OBO66 6 0.164 0.574 0.294 - 1C2182OBT33 7 0.062 0.399 0.506 - 1C2182OBO22 8 0.106 0.673 0.507 - 1C2182OBT34 9 -0.031 0.293 0.730 - 1C2182 OB14 10 0.316 0.988 0.729 - 1C2182OBT43 11 0.229 0.342 0.706 - 1C2182OBT85 12 -0.221 0.057 0.070 - 1C2182OBT78 13 -0.052 0.259 0.071 - 1C2182OBT58 14 0.035 0.008 0.095 - 1C2182 OB67 15 0.040 0.505 0.070 - 1C2182 OB56 16 0.209 0.707 0.071 - 1C2182 OB76 17 0.296 0.457 0.095 - 1C2182 OB12 18 0.229 0.742 0.730 - 1C2182OBT23 19 0.061 0.539 0.729 - 1C2182 OB21 20 0.490 0.790 0.706 - 1C2182 ST1 21 0.336 0.840 0.668 - 1C2182 ST4 22 -0.170 0.238 0.669 - 1C2182 ST7 23 -0.072 0.407 0.132 - 1C2182 FET8 24 -0.082 0.112 0.131 - 1C2182 ST5 25 0.183 0.856 0.132 - 1C2182 ST6 26 0.179 0.561 0.131 - 1C2182 AT3 27 0.081 0.391 0.668 - 1C2182 ST2 28 0.091 0.686 0.669 - 1C2182 HO3 29 0.084 0.120 0.595 - 1C2182 HO4 30 0.181 0.230 0.205 - 1C2182 HO2 31 0.441 0.679 0.205 - 1C2182 HO1 32 0.344 0.568 0.595 - 1C2182 OH3 33 0.101 0.122 0.499 - 1C2182 OH4 34 0.163 0.228 0.301 - 1C2182 OHS2 35 0.424 0.677 0.301 - 1C2182 OHS1 36 0.362 0.570 0.499 - 1C2182 AO4 37 0.260 0.101 0.400 - 1C2182 AO3 38 0.004 0.249 0.400 - 1C2182 FE21 39 0.265 0.698 0.400 - 1C2182 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2182.itp b/package/ClayCode/data/data/UCS/CD21/C2182.itp deleted file mode 100644 index 4e75c278..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2182.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2182 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2182 OBO11 1 -1.180792 16.000000 - 2 ob 1 C2182 OB44 2 -1.049992 16.000000 - 3 ob 1 C2182 OB77 3 -1.049992 16.000000 - 4 obts 1 C2182 OBT88 4 -1.168792 16.000000 - 5 obos 1 C2182 OBO55 5 -1.180792 16.000000 - 6 obos 1 C2182 OBO66 6 -1.180792 16.000000 - 7 obts 1 C2182 OBT33 7 -1.168792 16.000000 - 8 obos 1 C2182 OBO22 8 -1.180792 16.000000 - 9 obts 1 C2182 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2182 OB14 10 -1.049992 16.000000 - 11 obts 1 C2182 OBT43 11 -1.168792 16.000000 - 12 obts 1 C2182 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2182 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2182 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2182 OB67 15 -1.049992 16.000000 - 16 ob 1 C2182 OB56 16 -1.049992 16.000000 - 17 ob 1 C2182 OB76 17 -1.049992 16.000000 - 18 ob 1 C2182 OB12 18 -1.049992 16.000000 - 19 obts 1 C2182 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2182 OB21 20 -1.049992 16.000000 - 21 st 1 C2182 ST1 21 2.100000 28.090000 - 22 st 1 C2182 ST4 22 2.100000 28.090000 - 23 st 1 C2182 ST7 23 2.100000 28.090000 - 24 fet 1 C2182 FET8 24 1.575000 55.850000 - 25 st 1 C2182 ST5 25 2.100000 28.090000 - 26 st 1 C2182 ST6 26 2.100000 28.090000 - 27 at 1 C2182 AT3 27 1.575000 26.980000 - 28 st 1 C2182 ST2 28 2.100000 28.090000 - 29 ho 1 C2182 HO3 29 0.425000 1.008000 - 30 ho 1 C2182 HO4 30 0.425000 1.008000 - 31 ho 1 C2182 HO2 31 0.425000 1.008000 - 32 ho 1 C2182 HO1 32 0.425000 1.008000 - 33 oh 1 C2182 OH3 33 -0.949990 16.000000 - 34 oh 1 C2182 OH4 34 -0.949990 16.000000 - 35 ohs 1 C2182 OHS2 35 -1.080790 16.000000 - 36 ohs 1 C2182 OHS1 36 -1.080790 16.000000 - 37 ao 1 C2182 AO4 37 1.575000 26.980000 - 38 ao 1 C2182 AO3 38 1.575000 26.980000 - 39 fe2 1 C2182 FE21 39 1.360000 55.850000 - 40 ao 1 C2182 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2183.gro b/package/ClayCode/data/data/UCS/CD21/C2183.gro deleted file mode 100644 index 6fb2a96d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2183.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2183 - 40 - 1C2183 OB11 1 0.317 0.847 0.506 - 1C2183OBO44 2 -0.155 0.225 0.507 - 1C2183OBO77 3 -0.053 0.400 0.294 - 1C2183OBT88 4 -0.097 0.125 0.294 - 1C2183 OB55 5 0.202 0.848 0.294 - 1C2183 OB66 6 0.164 0.574 0.294 - 1C2183OBT33 7 0.062 0.399 0.506 - 1C2183 OB22 8 0.106 0.673 0.507 - 1C2183OBT34 9 -0.031 0.293 0.730 - 1C2183 OB14 10 0.316 0.988 0.729 - 1C2183OBT43 11 0.229 0.342 0.706 - 1C2183OBT85 12 -0.221 0.057 0.070 - 1C2183OBT78 13 -0.052 0.259 0.071 - 1C2183OBT58 14 0.035 0.008 0.095 - 1C2183 OB67 15 0.040 0.505 0.070 - 1C2183 OB56 16 0.209 0.707 0.071 - 1C2183 OB76 17 0.296 0.457 0.095 - 1C2183 OB12 18 0.229 0.742 0.730 - 1C2183OBT23 19 0.061 0.539 0.729 - 1C2183 OB21 20 0.490 0.790 0.706 - 1C2183 ST1 21 0.336 0.840 0.668 - 1C2183 ST4 22 -0.170 0.238 0.669 - 1C2183 ST7 23 -0.072 0.407 0.132 - 1C2183 FET8 24 -0.082 0.112 0.131 - 1C2183 ST5 25 0.183 0.856 0.132 - 1C2183 ST6 26 0.179 0.561 0.131 - 1C2183 AT3 27 0.081 0.391 0.668 - 1C2183 ST2 28 0.091 0.686 0.669 - 1C2183 HO3 29 0.084 0.120 0.595 - 1C2183 HO4 30 0.181 0.230 0.205 - 1C2183 HO2 31 0.441 0.679 0.205 - 1C2183 HO1 32 0.344 0.568 0.595 - 1C2183 OHS3 33 0.101 0.122 0.499 - 1C2183 OHS4 34 0.163 0.228 0.301 - 1C2183 OH2 35 0.424 0.677 0.301 - 1C2183 OH1 36 0.362 0.570 0.499 - 1C2183 AO4 37 0.260 0.101 0.400 - 1C2183 MGO3 38 0.004 0.249 0.400 - 1C2183 AO1 39 0.265 0.698 0.400 - 1C2183 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2183.itp b/package/ClayCode/data/data/UCS/CD21/C2183.itp deleted file mode 100644 index 53df5706..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2183.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2183 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2183 OB11 1 -1.060892 16.000000 - 2 obos 1 C2183 OBO44 2 -1.191692 16.000000 - 3 obos 1 C2183 OBO77 3 -1.191692 16.000000 - 4 obts 1 C2183 OBT88 4 -1.179692 16.000000 - 5 ob 1 C2183 OB55 5 -1.060892 16.000000 - 6 ob 1 C2183 OB66 6 -1.060892 16.000000 - 7 obts 1 C2183 OBT33 7 -1.179692 16.000000 - 8 ob 1 C2183 OB22 8 -1.060892 16.000000 - 9 obts 1 C2183 OBT34 9 -1.179692 16.000000 - 10 ob 1 C2183 OB14 10 -1.060892 16.000000 - 11 obts 1 C2183 OBT43 11 -1.179692 16.000000 - 12 obts 1 C2183 OBT85 12 -1.179692 16.000000 - 13 obts 1 C2183 OBT78 13 -1.179692 16.000000 - 14 obts 1 C2183 OBT58 14 -1.179692 16.000000 - 15 ob 1 C2183 OB67 15 -1.060892 16.000000 - 16 ob 1 C2183 OB56 16 -1.060892 16.000000 - 17 ob 1 C2183 OB76 17 -1.060892 16.000000 - 18 ob 1 C2183 OB12 18 -1.060892 16.000000 - 19 obts 1 C2183 OBT23 19 -1.179692 16.000000 - 20 ob 1 C2183 OB21 20 -1.060892 16.000000 - 21 st 1 C2183 ST1 21 2.100000 28.090000 - 22 st 1 C2183 ST4 22 2.100000 28.090000 - 23 st 1 C2183 ST7 23 2.100000 28.090000 - 24 fet 1 C2183 FET8 24 1.575000 55.850000 - 25 st 1 C2183 ST5 25 2.100000 28.090000 - 26 st 1 C2183 ST6 26 2.100000 28.090000 - 27 at 1 C2183 AT3 27 1.575000 26.980000 - 28 st 1 C2183 ST2 28 2.100000 28.090000 - 29 ho 1 C2183 HO3 29 0.425000 1.008000 - 30 ho 1 C2183 HO4 30 0.425000 1.008000 - 31 ho 1 C2183 HO2 31 0.425000 1.008000 - 32 ho 1 C2183 HO1 32 0.425000 1.008000 - 33 ohs 1 C2183 OHS3 33 -1.091690 16.000000 - 34 ohs 1 C2183 OHS4 34 -1.091690 16.000000 - 35 oh 1 C2183 OH2 35 -0.960890 16.000000 - 36 oh 1 C2183 OH1 36 -0.960890 16.000000 - 37 ao 1 C2183 AO4 37 1.575000 26.980000 - 38 mgo 1 C2183 MGO3 38 1.360000 24.310000 - 39 ao 1 C2183 AO1 39 1.575000 26.980000 - 40 ao 1 C2183 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2184.gro b/package/ClayCode/data/data/UCS/CD21/C2184.gro deleted file mode 100644 index 8fa6fa2b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2184.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2184 - 40 - 1C2184OBO11 1 0.317 0.847 0.506 - 1C2184 OB44 2 -0.155 0.225 0.507 - 1C2184 OB77 3 -0.053 0.400 0.294 - 1C2184OBT88 4 -0.097 0.125 0.294 - 1C2184OBO55 5 0.202 0.848 0.294 - 1C2184OBO66 6 0.164 0.574 0.294 - 1C2184OBT33 7 0.062 0.399 0.506 - 1C2184OBO22 8 0.106 0.673 0.507 - 1C2184OBT34 9 -0.031 0.293 0.730 - 1C2184 OB14 10 0.316 0.988 0.729 - 1C2184OBT43 11 0.229 0.342 0.706 - 1C2184OBT85 12 -0.221 0.057 0.070 - 1C2184OBT78 13 -0.052 0.259 0.071 - 1C2184OBT58 14 0.035 0.008 0.095 - 1C2184 OB67 15 0.040 0.505 0.070 - 1C2184 OB56 16 0.209 0.707 0.071 - 1C2184 OB76 17 0.296 0.457 0.095 - 1C2184 OB12 18 0.229 0.742 0.730 - 1C2184OBT23 19 0.061 0.539 0.729 - 1C2184 OB21 20 0.490 0.790 0.706 - 1C2184 ST1 21 0.336 0.840 0.668 - 1C2184 ST4 22 -0.170 0.238 0.669 - 1C2184 ST7 23 -0.072 0.407 0.132 - 1C2184 FET8 24 -0.082 0.112 0.131 - 1C2184 ST5 25 0.183 0.856 0.132 - 1C2184 ST6 26 0.179 0.561 0.131 - 1C2184 AT3 27 0.081 0.391 0.668 - 1C2184 ST2 28 0.091 0.686 0.669 - 1C2184 HO3 29 0.084 0.120 0.595 - 1C2184 HO4 30 0.181 0.230 0.205 - 1C2184 HO2 31 0.441 0.679 0.205 - 1C2184 HO1 32 0.344 0.568 0.595 - 1C2184 OH3 33 0.101 0.122 0.499 - 1C2184 OH4 34 0.163 0.228 0.301 - 1C2184 OHS2 35 0.424 0.677 0.301 - 1C2184 OHS1 36 0.362 0.570 0.499 - 1C2184 AO4 37 0.260 0.101 0.400 - 1C2184 AO3 38 0.004 0.249 0.400 - 1C2184 MGO1 39 0.265 0.698 0.400 - 1C2184 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2184.itp b/package/ClayCode/data/data/UCS/CD21/C2184.itp deleted file mode 100644 index 7f3a4993..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2184.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2184 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2184 OBO11 1 -1.180792 16.000000 - 2 ob 1 C2184 OB44 2 -1.049992 16.000000 - 3 ob 1 C2184 OB77 3 -1.049992 16.000000 - 4 obts 1 C2184 OBT88 4 -1.168792 16.000000 - 5 obos 1 C2184 OBO55 5 -1.180792 16.000000 - 6 obos 1 C2184 OBO66 6 -1.180792 16.000000 - 7 obts 1 C2184 OBT33 7 -1.168792 16.000000 - 8 obos 1 C2184 OBO22 8 -1.180792 16.000000 - 9 obts 1 C2184 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2184 OB14 10 -1.049992 16.000000 - 11 obts 1 C2184 OBT43 11 -1.168792 16.000000 - 12 obts 1 C2184 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2184 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2184 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2184 OB67 15 -1.049992 16.000000 - 16 ob 1 C2184 OB56 16 -1.049992 16.000000 - 17 ob 1 C2184 OB76 17 -1.049992 16.000000 - 18 ob 1 C2184 OB12 18 -1.049992 16.000000 - 19 obts 1 C2184 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2184 OB21 20 -1.049992 16.000000 - 21 st 1 C2184 ST1 21 2.100000 28.090000 - 22 st 1 C2184 ST4 22 2.100000 28.090000 - 23 st 1 C2184 ST7 23 2.100000 28.090000 - 24 fet 1 C2184 FET8 24 1.575000 55.850000 - 25 st 1 C2184 ST5 25 2.100000 28.090000 - 26 st 1 C2184 ST6 26 2.100000 28.090000 - 27 at 1 C2184 AT3 27 1.575000 26.980000 - 28 st 1 C2184 ST2 28 2.100000 28.090000 - 29 ho 1 C2184 HO3 29 0.425000 1.008000 - 30 ho 1 C2184 HO4 30 0.425000 1.008000 - 31 ho 1 C2184 HO2 31 0.425000 1.008000 - 32 ho 1 C2184 HO1 32 0.425000 1.008000 - 33 oh 1 C2184 OH3 33 -0.949990 16.000000 - 34 oh 1 C2184 OH4 34 -0.949990 16.000000 - 35 ohs 1 C2184 OHS2 35 -1.080790 16.000000 - 36 ohs 1 C2184 OHS1 36 -1.080790 16.000000 - 37 ao 1 C2184 AO4 37 1.575000 26.980000 - 38 ao 1 C2184 AO3 38 1.575000 26.980000 - 39 mgo 1 C2184 MGO1 39 1.360000 24.310000 - 40 ao 1 C2184 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2184.top b/package/ClayCode/data/data/UCS/CD21/C2184.top deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/data/data/UCS/CD21/C2185.gro b/package/ClayCode/data/data/UCS/CD21/C2185.gro deleted file mode 100644 index 81e0d9ee..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2185.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2185 - 40 - 1C2185 OB11 1 0.317 0.847 0.506 - 1C2185 OB44 2 -0.155 0.225 0.507 - 1C2185 OB77 3 -0.053 0.400 0.294 - 1C2185 OB88 4 -0.097 0.125 0.294 - 1C2185 OB55 5 0.202 0.848 0.294 - 1C2185OBT66 6 0.164 0.574 0.294 - 1C2185OBT33 7 0.062 0.399 0.506 - 1C2185 OB22 8 0.106 0.673 0.507 - 1C2185OBT34 9 -0.031 0.293 0.730 - 1C2185 OB14 10 0.316 0.988 0.729 - 1C2185OBT43 11 0.229 0.342 0.706 - 1C2185 OB85 12 -0.221 0.057 0.070 - 1C2185 OB78 13 -0.052 0.259 0.071 - 1C2185 OB58 14 0.035 0.008 0.095 - 1C2185OBT67 15 0.040 0.505 0.070 - 1C2185OBT56 16 0.209 0.707 0.071 - 1C2185OBT76 17 0.296 0.457 0.095 - 1C2185 OB12 18 0.229 0.742 0.730 - 1C2185OBT23 19 0.061 0.539 0.729 - 1C2185 OB21 20 0.490 0.790 0.706 - 1C2185 ST1 21 0.336 0.840 0.668 - 1C2185 ST4 22 -0.170 0.238 0.669 - 1C2185 ST7 23 -0.072 0.407 0.132 - 1C2185 ST8 24 -0.082 0.112 0.131 - 1C2185 ST5 25 0.183 0.856 0.132 - 1C2185 FET6 26 0.179 0.561 0.131 - 1C2185 AT3 27 0.081 0.391 0.668 - 1C2185 ST2 28 0.091 0.686 0.669 - 1C2185 HO3 29 0.084 0.120 0.595 - 1C2185 HO4 30 0.181 0.230 0.205 - 1C2185 HO2 31 0.441 0.679 0.205 - 1C2185 HO1 32 0.344 0.568 0.595 - 1C2185 OH3 33 0.101 0.122 0.499 - 1C2185 OH4 34 0.163 0.228 0.301 - 1C2185 OH2 35 0.424 0.677 0.301 - 1C2185 OH1 36 0.362 0.570 0.499 - 1C2185 AO4 37 0.260 0.101 0.400 - 1C2185 FEO3 38 0.004 0.249 0.400 - 1C2185 AO1 39 0.265 0.698 0.400 - 1C2185 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2185.itp b/package/ClayCode/data/data/UCS/CD21/C2185.itp deleted file mode 100644 index 9809fd1d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2185.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2185 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2185 OB11 1 -1.049983 16.000000 - 2 ob 1 C2185 OB44 2 -1.049983 16.000000 - 3 ob 1 C2185 OB77 3 -1.049983 16.000000 - 4 ob 1 C2185 OB88 4 -1.049983 16.000000 - 5 ob 1 C2185 OB55 5 -1.049983 16.000000 - 6 obts 1 C2185 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2185 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2185 OB22 8 -1.049983 16.000000 - 9 obts 1 C2185 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2185 OB14 10 -1.049983 16.000000 - 11 obts 1 C2185 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2185 OB85 12 -1.049983 16.000000 - 13 ob 1 C2185 OB78 13 -1.049983 16.000000 - 14 ob 1 C2185 OB58 14 -1.049983 16.000000 - 15 obts 1 C2185 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2185 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2185 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2185 OB12 18 -1.049983 16.000000 - 19 obts 1 C2185 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2185 OB21 20 -1.049983 16.000000 - 21 st 1 C2185 ST1 21 2.100000 28.090000 - 22 st 1 C2185 ST4 22 2.100000 28.090000 - 23 st 1 C2185 ST7 23 2.100000 28.090000 - 24 st 1 C2185 ST8 24 2.100000 28.090000 - 25 st 1 C2185 ST5 25 2.100000 28.090000 - 26 fet 1 C2185 FET6 26 1.575000 55.850000 - 27 at 1 C2185 AT3 27 1.575000 26.980000 - 28 st 1 C2185 ST2 28 2.100000 28.090000 - 29 ho 1 C2185 HO3 29 0.425000 1.008000 - 30 ho 1 C2185 HO4 30 0.425000 1.008000 - 31 ho 1 C2185 HO2 31 0.425000 1.008000 - 32 ho 1 C2185 HO1 32 0.425000 1.008000 - 33 oh 1 C2185 OH3 33 -0.949985 16.000000 - 34 oh 1 C2185 OH4 34 -0.949985 16.000000 - 35 oh 1 C2185 OH2 35 -0.949985 16.000000 - 36 oh 1 C2185 OH1 36 -0.949985 16.000000 - 37 ao 1 C2185 AO4 37 1.575000 26.980000 - 38 feo 1 C2185 FEO3 38 1.575000 55.850000 - 39 ao 1 C2185 AO1 39 1.575000 26.980000 - 40 ao 1 C2185 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2186.gro b/package/ClayCode/data/data/UCS/CD21/C2186.gro deleted file mode 100644 index 12c66837..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2186.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2186 - 40 - 1C2186 OB11 1 0.317 0.847 0.506 - 1C2186 OB44 2 -0.155 0.225 0.507 - 1C2186 OB77 3 -0.053 0.400 0.294 - 1C2186 OB88 4 -0.097 0.125 0.294 - 1C2186 OB55 5 0.202 0.848 0.294 - 1C2186OBT66 6 0.164 0.574 0.294 - 1C2186OBT33 7 0.062 0.399 0.506 - 1C2186 OB22 8 0.106 0.673 0.507 - 1C2186OBT34 9 -0.031 0.293 0.730 - 1C2186 OB14 10 0.316 0.988 0.729 - 1C2186OBT43 11 0.229 0.342 0.706 - 1C2186 OB85 12 -0.221 0.057 0.070 - 1C2186 OB78 13 -0.052 0.259 0.071 - 1C2186 OB58 14 0.035 0.008 0.095 - 1C2186OBT67 15 0.040 0.505 0.070 - 1C2186OBT56 16 0.209 0.707 0.071 - 1C2186OBT76 17 0.296 0.457 0.095 - 1C2186 OB12 18 0.229 0.742 0.730 - 1C2186OBT23 19 0.061 0.539 0.729 - 1C2186 OB21 20 0.490 0.790 0.706 - 1C2186 ST1 21 0.336 0.840 0.668 - 1C2186 ST4 22 -0.170 0.238 0.669 - 1C2186 ST7 23 -0.072 0.407 0.132 - 1C2186 ST8 24 -0.082 0.112 0.131 - 1C2186 ST5 25 0.183 0.856 0.132 - 1C2186 FET6 26 0.179 0.561 0.131 - 1C2186 AT3 27 0.081 0.391 0.668 - 1C2186 ST2 28 0.091 0.686 0.669 - 1C2186 HO3 29 0.084 0.120 0.595 - 1C2186 HO4 30 0.181 0.230 0.205 - 1C2186 HO2 31 0.441 0.679 0.205 - 1C2186 HO1 32 0.344 0.568 0.595 - 1C2186 OH3 33 0.101 0.122 0.499 - 1C2186 OH4 34 0.163 0.228 0.301 - 1C2186 OH2 35 0.424 0.677 0.301 - 1C2186 OH1 36 0.362 0.570 0.499 - 1C2186 AO4 37 0.260 0.101 0.400 - 1C2186 AO3 38 0.004 0.249 0.400 - 1C2186 FEO1 39 0.265 0.698 0.400 - 1C2186 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2186.itp b/package/ClayCode/data/data/UCS/CD21/C2186.itp deleted file mode 100644 index c0e1c0ea..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2186.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2186 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2186 OB11 1 -1.049983 16.000000 - 2 ob 1 C2186 OB44 2 -1.049983 16.000000 - 3 ob 1 C2186 OB77 3 -1.049983 16.000000 - 4 ob 1 C2186 OB88 4 -1.049983 16.000000 - 5 ob 1 C2186 OB55 5 -1.049983 16.000000 - 6 obts 1 C2186 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2186 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2186 OB22 8 -1.049983 16.000000 - 9 obts 1 C2186 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2186 OB14 10 -1.049983 16.000000 - 11 obts 1 C2186 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2186 OB85 12 -1.049983 16.000000 - 13 ob 1 C2186 OB78 13 -1.049983 16.000000 - 14 ob 1 C2186 OB58 14 -1.049983 16.000000 - 15 obts 1 C2186 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2186 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2186 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2186 OB12 18 -1.049983 16.000000 - 19 obts 1 C2186 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2186 OB21 20 -1.049983 16.000000 - 21 st 1 C2186 ST1 21 2.100000 28.090000 - 22 st 1 C2186 ST4 22 2.100000 28.090000 - 23 st 1 C2186 ST7 23 2.100000 28.090000 - 24 st 1 C2186 ST8 24 2.100000 28.090000 - 25 st 1 C2186 ST5 25 2.100000 28.090000 - 26 fet 1 C2186 FET6 26 1.575000 55.850000 - 27 at 1 C2186 AT3 27 1.575000 26.980000 - 28 st 1 C2186 ST2 28 2.100000 28.090000 - 29 ho 1 C2186 HO3 29 0.425000 1.008000 - 30 ho 1 C2186 HO4 30 0.425000 1.008000 - 31 ho 1 C2186 HO2 31 0.425000 1.008000 - 32 ho 1 C2186 HO1 32 0.425000 1.008000 - 33 oh 1 C2186 OH3 33 -0.949985 16.000000 - 34 oh 1 C2186 OH4 34 -0.949985 16.000000 - 35 oh 1 C2186 OH2 35 -0.949985 16.000000 - 36 oh 1 C2186 OH1 36 -0.949985 16.000000 - 37 ao 1 C2186 AO4 37 1.575000 26.980000 - 38 ao 1 C2186 AO3 38 1.575000 26.980000 - 39 feo 1 C2186 FEO1 39 1.575000 55.850000 - 40 ao 1 C2186 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2187.gro b/package/ClayCode/data/data/UCS/CD21/C2187.gro deleted file mode 100644 index a99d2df1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2187.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2187 - 40 - 1C2187 OB11 1 0.317 0.847 0.506 - 1C2187OBO44 2 -0.155 0.225 0.507 - 1C2187OBO77 3 -0.053 0.400 0.294 - 1C2187OBO88 4 -0.097 0.125 0.294 - 1C2187 OB55 5 0.202 0.848 0.294 - 1C2187OBT66 6 0.164 0.574 0.294 - 1C2187OBT33 7 0.062 0.399 0.506 - 1C2187 OB22 8 0.106 0.673 0.507 - 1C2187OBT34 9 -0.031 0.293 0.730 - 1C2187 OB14 10 0.316 0.988 0.729 - 1C2187OBT43 11 0.229 0.342 0.706 - 1C2187 OB85 12 -0.221 0.057 0.070 - 1C2187 OB78 13 -0.052 0.259 0.071 - 1C2187 OB58 14 0.035 0.008 0.095 - 1C2187OBT67 15 0.040 0.505 0.070 - 1C2187OBT56 16 0.209 0.707 0.071 - 1C2187OBT76 17 0.296 0.457 0.095 - 1C2187 OB12 18 0.229 0.742 0.730 - 1C2187OBT23 19 0.061 0.539 0.729 - 1C2187 OB21 20 0.490 0.790 0.706 - 1C2187 ST1 21 0.336 0.840 0.668 - 1C2187 ST4 22 -0.170 0.238 0.669 - 1C2187 ST7 23 -0.072 0.407 0.132 - 1C2187 ST8 24 -0.082 0.112 0.131 - 1C2187 ST5 25 0.183 0.856 0.132 - 1C2187 FET6 26 0.179 0.561 0.131 - 1C2187 AT3 27 0.081 0.391 0.668 - 1C2187 ST2 28 0.091 0.686 0.669 - 1C2187 HO3 29 0.084 0.120 0.595 - 1C2187 HO4 30 0.181 0.230 0.205 - 1C2187 HO2 31 0.441 0.679 0.205 - 1C2187 HO1 32 0.344 0.568 0.595 - 1C2187 OHS3 33 0.101 0.122 0.499 - 1C2187 OHS4 34 0.163 0.228 0.301 - 1C2187 OH2 35 0.424 0.677 0.301 - 1C2187 OH1 36 0.362 0.570 0.499 - 1C2187 AO4 37 0.260 0.101 0.400 - 1C2187 FE23 38 0.004 0.249 0.400 - 1C2187 AO1 39 0.265 0.698 0.400 - 1C2187 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2187.itp b/package/ClayCode/data/data/UCS/CD21/C2187.itp deleted file mode 100644 index aa1b7258..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2187.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2187 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2187 OB11 1 -1.055442 16.000000 - 2 obos 1 C2187 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2187 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2187 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2187 OB55 5 -1.055442 16.000000 - 6 obts 1 C2187 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2187 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2187 OB22 8 -1.055442 16.000000 - 9 obts 1 C2187 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2187 OB14 10 -1.055442 16.000000 - 11 obts 1 C2187 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2187 OB85 12 -1.055442 16.000000 - 13 ob 1 C2187 OB78 13 -1.055442 16.000000 - 14 ob 1 C2187 OB58 14 -1.055442 16.000000 - 15 obts 1 C2187 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2187 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2187 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2187 OB12 18 -1.055442 16.000000 - 19 obts 1 C2187 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2187 OB21 20 -1.055442 16.000000 - 21 st 1 C2187 ST1 21 2.100000 28.090000 - 22 st 1 C2187 ST4 22 2.100000 28.090000 - 23 st 1 C2187 ST7 23 2.100000 28.090000 - 24 st 1 C2187 ST8 24 2.100000 28.090000 - 25 st 1 C2187 ST5 25 2.100000 28.090000 - 26 fet 1 C2187 FET6 26 1.575000 55.850000 - 27 at 1 C2187 AT3 27 1.575000 26.980000 - 28 st 1 C2187 ST2 28 2.100000 28.090000 - 29 ho 1 C2187 HO3 29 0.425000 1.008000 - 30 ho 1 C2187 HO4 30 0.425000 1.008000 - 31 ho 1 C2187 HO2 31 0.425000 1.008000 - 32 ho 1 C2187 HO1 32 0.425000 1.008000 - 33 ohs 1 C2187 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2187 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2187 OH2 35 -0.955440 16.000000 - 36 oh 1 C2187 OH1 36 -0.955440 16.000000 - 37 ao 1 C2187 AO4 37 1.575000 26.980000 - 38 fe2 1 C2187 FE23 38 1.360000 55.850000 - 39 ao 1 C2187 AO1 39 1.575000 26.980000 - 40 ao 1 C2187 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2188.gro b/package/ClayCode/data/data/UCS/CD21/C2188.gro deleted file mode 100644 index 5ba8f097..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2188.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2188 - 40 - 1C2188OBO11 1 0.317 0.847 0.506 - 1C2188 OB44 2 -0.155 0.225 0.507 - 1C2188 OB77 3 -0.053 0.400 0.294 - 1C2188 OB88 4 -0.097 0.125 0.294 - 1C2188OBO55 5 0.202 0.848 0.294 - 1C2188OBT66 6 0.164 0.574 0.294 - 1C2188OBT33 7 0.062 0.399 0.506 - 1C2188OBO22 8 0.106 0.673 0.507 - 1C2188OBT34 9 -0.031 0.293 0.730 - 1C2188 OB14 10 0.316 0.988 0.729 - 1C2188OBT43 11 0.229 0.342 0.706 - 1C2188 OB85 12 -0.221 0.057 0.070 - 1C2188 OB78 13 -0.052 0.259 0.071 - 1C2188 OB58 14 0.035 0.008 0.095 - 1C2188OBT67 15 0.040 0.505 0.070 - 1C2188OBT56 16 0.209 0.707 0.071 - 1C2188OBT76 17 0.296 0.457 0.095 - 1C2188 OB12 18 0.229 0.742 0.730 - 1C2188OBT23 19 0.061 0.539 0.729 - 1C2188 OB21 20 0.490 0.790 0.706 - 1C2188 ST1 21 0.336 0.840 0.668 - 1C2188 ST4 22 -0.170 0.238 0.669 - 1C2188 ST7 23 -0.072 0.407 0.132 - 1C2188 ST8 24 -0.082 0.112 0.131 - 1C2188 ST5 25 0.183 0.856 0.132 - 1C2188 FET6 26 0.179 0.561 0.131 - 1C2188 AT3 27 0.081 0.391 0.668 - 1C2188 ST2 28 0.091 0.686 0.669 - 1C2188 HO3 29 0.084 0.120 0.595 - 1C2188 HO4 30 0.181 0.230 0.205 - 1C2188 HO2 31 0.441 0.679 0.205 - 1C2188 HO1 32 0.344 0.568 0.595 - 1C2188 OH3 33 0.101 0.122 0.499 - 1C2188 OH4 34 0.163 0.228 0.301 - 1C2188 OHS2 35 0.424 0.677 0.301 - 1C2188 OHS1 36 0.362 0.570 0.499 - 1C2188 AO4 37 0.260 0.101 0.400 - 1C2188 AO3 38 0.004 0.249 0.400 - 1C2188 FE21 39 0.265 0.698 0.400 - 1C2188 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2188.itp b/package/ClayCode/data/data/UCS/CD21/C2188.itp deleted file mode 100644 index 2f9ace97..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2188.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2188 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2188 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2188 OB44 2 -1.055442 16.000000 - 3 ob 1 C2188 OB77 3 -1.055442 16.000000 - 4 ob 1 C2188 OB88 4 -1.055442 16.000000 - 5 obos 1 C2188 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2188 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2188 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2188 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2188 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2188 OB14 10 -1.055442 16.000000 - 11 obts 1 C2188 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2188 OB85 12 -1.055442 16.000000 - 13 ob 1 C2188 OB78 13 -1.055442 16.000000 - 14 ob 1 C2188 OB58 14 -1.055442 16.000000 - 15 obts 1 C2188 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2188 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2188 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2188 OB12 18 -1.055442 16.000000 - 19 obts 1 C2188 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2188 OB21 20 -1.055442 16.000000 - 21 st 1 C2188 ST1 21 2.100000 28.090000 - 22 st 1 C2188 ST4 22 2.100000 28.090000 - 23 st 1 C2188 ST7 23 2.100000 28.090000 - 24 st 1 C2188 ST8 24 2.100000 28.090000 - 25 st 1 C2188 ST5 25 2.100000 28.090000 - 26 fet 1 C2188 FET6 26 1.575000 55.850000 - 27 at 1 C2188 AT3 27 1.575000 26.980000 - 28 st 1 C2188 ST2 28 2.100000 28.090000 - 29 ho 1 C2188 HO3 29 0.425000 1.008000 - 30 ho 1 C2188 HO4 30 0.425000 1.008000 - 31 ho 1 C2188 HO2 31 0.425000 1.008000 - 32 ho 1 C2188 HO1 32 0.425000 1.008000 - 33 oh 1 C2188 OH3 33 -0.955440 16.000000 - 34 oh 1 C2188 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2188 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2188 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2188 AO4 37 1.575000 26.980000 - 38 ao 1 C2188 AO3 38 1.575000 26.980000 - 39 fe2 1 C2188 FE21 39 1.360000 55.850000 - 40 ao 1 C2188 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2189.gro b/package/ClayCode/data/data/UCS/CD21/C2189.gro deleted file mode 100644 index d1b7b4eb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2189.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2189 - 40 - 1C2189 OB11 1 0.317 0.847 0.506 - 1C2189OBO44 2 -0.155 0.225 0.507 - 1C2189OBO77 3 -0.053 0.400 0.294 - 1C2189OBO88 4 -0.097 0.125 0.294 - 1C2189 OB55 5 0.202 0.848 0.294 - 1C2189OBT66 6 0.164 0.574 0.294 - 1C2189OBT33 7 0.062 0.399 0.506 - 1C2189 OB22 8 0.106 0.673 0.507 - 1C2189OBT34 9 -0.031 0.293 0.730 - 1C2189 OB14 10 0.316 0.988 0.729 - 1C2189OBT43 11 0.229 0.342 0.706 - 1C2189 OB85 12 -0.221 0.057 0.070 - 1C2189 OB78 13 -0.052 0.259 0.071 - 1C2189 OB58 14 0.035 0.008 0.095 - 1C2189OBT67 15 0.040 0.505 0.070 - 1C2189OBT56 16 0.209 0.707 0.071 - 1C2189OBT76 17 0.296 0.457 0.095 - 1C2189 OB12 18 0.229 0.742 0.730 - 1C2189OBT23 19 0.061 0.539 0.729 - 1C2189 OB21 20 0.490 0.790 0.706 - 1C2189 ST1 21 0.336 0.840 0.668 - 1C2189 ST4 22 -0.170 0.238 0.669 - 1C2189 ST7 23 -0.072 0.407 0.132 - 1C2189 ST8 24 -0.082 0.112 0.131 - 1C2189 ST5 25 0.183 0.856 0.132 - 1C2189 FET6 26 0.179 0.561 0.131 - 1C2189 AT3 27 0.081 0.391 0.668 - 1C2189 ST2 28 0.091 0.686 0.669 - 1C2189 HO3 29 0.084 0.120 0.595 - 1C2189 HO4 30 0.181 0.230 0.205 - 1C2189 HO2 31 0.441 0.679 0.205 - 1C2189 HO1 32 0.344 0.568 0.595 - 1C2189 OHS3 33 0.101 0.122 0.499 - 1C2189 OHS4 34 0.163 0.228 0.301 - 1C2189 OH2 35 0.424 0.677 0.301 - 1C2189 OH1 36 0.362 0.570 0.499 - 1C2189 AO4 37 0.260 0.101 0.400 - 1C2189 MGO3 38 0.004 0.249 0.400 - 1C2189 AO1 39 0.265 0.698 0.400 - 1C2189 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2189.itp b/package/ClayCode/data/data/UCS/CD21/C2189.itp deleted file mode 100644 index 475d3e59..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2189.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2189 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2189 OB11 1 -1.055442 16.000000 - 2 obos 1 C2189 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2189 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2189 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2189 OB55 5 -1.055442 16.000000 - 6 obts 1 C2189 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2189 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2189 OB22 8 -1.055442 16.000000 - 9 obts 1 C2189 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2189 OB14 10 -1.055442 16.000000 - 11 obts 1 C2189 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2189 OB85 12 -1.055442 16.000000 - 13 ob 1 C2189 OB78 13 -1.055442 16.000000 - 14 ob 1 C2189 OB58 14 -1.055442 16.000000 - 15 obts 1 C2189 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2189 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2189 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2189 OB12 18 -1.055442 16.000000 - 19 obts 1 C2189 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2189 OB21 20 -1.055442 16.000000 - 21 st 1 C2189 ST1 21 2.100000 28.090000 - 22 st 1 C2189 ST4 22 2.100000 28.090000 - 23 st 1 C2189 ST7 23 2.100000 28.090000 - 24 st 1 C2189 ST8 24 2.100000 28.090000 - 25 st 1 C2189 ST5 25 2.100000 28.090000 - 26 fet 1 C2189 FET6 26 1.575000 55.850000 - 27 at 1 C2189 AT3 27 1.575000 26.980000 - 28 st 1 C2189 ST2 28 2.100000 28.090000 - 29 ho 1 C2189 HO3 29 0.425000 1.008000 - 30 ho 1 C2189 HO4 30 0.425000 1.008000 - 31 ho 1 C2189 HO2 31 0.425000 1.008000 - 32 ho 1 C2189 HO1 32 0.425000 1.008000 - 33 ohs 1 C2189 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2189 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2189 OH2 35 -0.955440 16.000000 - 36 oh 1 C2189 OH1 36 -0.955440 16.000000 - 37 ao 1 C2189 AO4 37 1.575000 26.980000 - 38 mgo 1 C2189 MGO3 38 1.360000 24.310000 - 39 ao 1 C2189 AO1 39 1.575000 26.980000 - 40 ao 1 C2189 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2190.gro b/package/ClayCode/data/data/UCS/CD21/C2190.gro deleted file mode 100644 index 91ea8539..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2190.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2190 - 40 - 1C2190OBO11 1 0.317 0.847 0.506 - 1C2190 OB44 2 -0.155 0.225 0.507 - 1C2190 OB77 3 -0.053 0.400 0.294 - 1C2190 OB88 4 -0.097 0.125 0.294 - 1C2190OBO55 5 0.202 0.848 0.294 - 1C2190OBT66 6 0.164 0.574 0.294 - 1C2190OBT33 7 0.062 0.399 0.506 - 1C2190OBO22 8 0.106 0.673 0.507 - 1C2190OBT34 9 -0.031 0.293 0.730 - 1C2190 OB14 10 0.316 0.988 0.729 - 1C2190OBT43 11 0.229 0.342 0.706 - 1C2190 OB85 12 -0.221 0.057 0.070 - 1C2190 OB78 13 -0.052 0.259 0.071 - 1C2190 OB58 14 0.035 0.008 0.095 - 1C2190OBT67 15 0.040 0.505 0.070 - 1C2190OBT56 16 0.209 0.707 0.071 - 1C2190OBT76 17 0.296 0.457 0.095 - 1C2190 OB12 18 0.229 0.742 0.730 - 1C2190OBT23 19 0.061 0.539 0.729 - 1C2190 OB21 20 0.490 0.790 0.706 - 1C2190 ST1 21 0.336 0.840 0.668 - 1C2190 ST4 22 -0.170 0.238 0.669 - 1C2190 ST7 23 -0.072 0.407 0.132 - 1C2190 ST8 24 -0.082 0.112 0.131 - 1C2190 ST5 25 0.183 0.856 0.132 - 1C2190 FET6 26 0.179 0.561 0.131 - 1C2190 AT3 27 0.081 0.391 0.668 - 1C2190 ST2 28 0.091 0.686 0.669 - 1C2190 HO3 29 0.084 0.120 0.595 - 1C2190 HO4 30 0.181 0.230 0.205 - 1C2190 HO2 31 0.441 0.679 0.205 - 1C2190 HO1 32 0.344 0.568 0.595 - 1C2190 OH3 33 0.101 0.122 0.499 - 1C2190 OH4 34 0.163 0.228 0.301 - 1C2190 OHS2 35 0.424 0.677 0.301 - 1C2190 OHS1 36 0.362 0.570 0.499 - 1C2190 AO4 37 0.260 0.101 0.400 - 1C2190 AO3 38 0.004 0.249 0.400 - 1C2190 MGO1 39 0.265 0.698 0.400 - 1C2190 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2190.itp b/package/ClayCode/data/data/UCS/CD21/C2190.itp deleted file mode 100644 index 16f30978..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2190.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2190 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2190 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2190 OB44 2 -1.055442 16.000000 - 3 ob 1 C2190 OB77 3 -1.055442 16.000000 - 4 ob 1 C2190 OB88 4 -1.055442 16.000000 - 5 obos 1 C2190 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2190 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2190 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2190 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2190 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2190 OB14 10 -1.055442 16.000000 - 11 obts 1 C2190 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2190 OB85 12 -1.055442 16.000000 - 13 ob 1 C2190 OB78 13 -1.055442 16.000000 - 14 ob 1 C2190 OB58 14 -1.055442 16.000000 - 15 obts 1 C2190 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2190 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2190 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2190 OB12 18 -1.055442 16.000000 - 19 obts 1 C2190 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2190 OB21 20 -1.055442 16.000000 - 21 st 1 C2190 ST1 21 2.100000 28.090000 - 22 st 1 C2190 ST4 22 2.100000 28.090000 - 23 st 1 C2190 ST7 23 2.100000 28.090000 - 24 st 1 C2190 ST8 24 2.100000 28.090000 - 25 st 1 C2190 ST5 25 2.100000 28.090000 - 26 fet 1 C2190 FET6 26 1.575000 55.850000 - 27 at 1 C2190 AT3 27 1.575000 26.980000 - 28 st 1 C2190 ST2 28 2.100000 28.090000 - 29 ho 1 C2190 HO3 29 0.425000 1.008000 - 30 ho 1 C2190 HO4 30 0.425000 1.008000 - 31 ho 1 C2190 HO2 31 0.425000 1.008000 - 32 ho 1 C2190 HO1 32 0.425000 1.008000 - 33 oh 1 C2190 OH3 33 -0.955440 16.000000 - 34 oh 1 C2190 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2190 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2190 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2190 AO4 37 1.575000 26.980000 - 38 ao 1 C2190 AO3 38 1.575000 26.980000 - 39 mgo 1 C2190 MGO1 39 1.360000 24.310000 - 40 ao 1 C2190 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2191.gro b/package/ClayCode/data/data/UCS/CD21/C2191.gro deleted file mode 100644 index 2db2de31..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2191.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2191 - 40 - 1C2191 OB11 1 0.317 0.847 0.506 - 1C2191 OB44 2 -0.155 0.225 0.507 - 1C2191 OB77 3 -0.053 0.400 0.294 - 1C2191 OB88 4 -0.097 0.125 0.294 - 1C2191 OB55 5 0.202 0.848 0.294 - 1C2191 OB66 6 0.164 0.574 0.294 - 1C2191OBT33 7 0.062 0.399 0.506 - 1C2191 OB22 8 0.106 0.673 0.507 - 1C2191OBT34 9 -0.031 0.293 0.730 - 1C2191 OB14 10 0.316 0.988 0.729 - 1C2191OBT43 11 0.229 0.342 0.706 - 1C2191 OB85 12 -0.221 0.057 0.070 - 1C2191 OB78 13 -0.052 0.259 0.071 - 1C2191 OB58 14 0.035 0.008 0.095 - 1C2191 OB67 15 0.040 0.505 0.070 - 1C2191 OB56 16 0.209 0.707 0.071 - 1C2191 OB76 17 0.296 0.457 0.095 - 1C2191 OB12 18 0.229 0.742 0.730 - 1C2191OBT23 19 0.061 0.539 0.729 - 1C2191 OB21 20 0.490 0.790 0.706 - 1C2191 ST1 21 0.336 0.840 0.668 - 1C2191 ST4 22 -0.170 0.238 0.669 - 1C2191 ST7 23 -0.072 0.407 0.132 - 1C2191 ST8 24 -0.082 0.112 0.131 - 1C2191 ST5 25 0.183 0.856 0.132 - 1C2191 ST6 26 0.179 0.561 0.131 - 1C2191 AT3 27 0.081 0.391 0.668 - 1C2191 ST2 28 0.091 0.686 0.669 - 1C2191 HO3 29 0.084 0.120 0.595 - 1C2191 HO4 30 0.181 0.230 0.205 - 1C2191 HO2 31 0.441 0.679 0.205 - 1C2191 HO1 32 0.344 0.568 0.595 - 1C2191 OH3 33 0.101 0.122 0.499 - 1C2191 OH4 34 0.163 0.228 0.301 - 1C2191 OH2 35 0.424 0.677 0.301 - 1C2191 OH1 36 0.362 0.570 0.499 - 1C2191 AO4 37 0.260 0.101 0.400 - 1C2191 FEO3 38 0.004 0.249 0.400 - 1C2191 FEO1 39 0.265 0.698 0.400 - 1C2191 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2191.itp b/package/ClayCode/data/data/UCS/CD21/C2191.itp deleted file mode 100644 index 285a324a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2191.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2191 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2191 OB11 1 -1.049992 16.000000 - 2 ob 1 C2191 OB44 2 -1.049992 16.000000 - 3 ob 1 C2191 OB77 3 -1.049992 16.000000 - 4 ob 1 C2191 OB88 4 -1.049992 16.000000 - 5 ob 1 C2191 OB55 5 -1.049992 16.000000 - 6 ob 1 C2191 OB66 6 -1.049992 16.000000 - 7 obts 1 C2191 OBT33 7 -1.168792 16.000000 - 8 ob 1 C2191 OB22 8 -1.049992 16.000000 - 9 obts 1 C2191 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2191 OB14 10 -1.049992 16.000000 - 11 obts 1 C2191 OBT43 11 -1.168792 16.000000 - 12 ob 1 C2191 OB85 12 -1.049992 16.000000 - 13 ob 1 C2191 OB78 13 -1.049992 16.000000 - 14 ob 1 C2191 OB58 14 -1.049992 16.000000 - 15 ob 1 C2191 OB67 15 -1.049992 16.000000 - 16 ob 1 C2191 OB56 16 -1.049992 16.000000 - 17 ob 1 C2191 OB76 17 -1.049992 16.000000 - 18 ob 1 C2191 OB12 18 -1.049992 16.000000 - 19 obts 1 C2191 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2191 OB21 20 -1.049992 16.000000 - 21 st 1 C2191 ST1 21 2.100000 28.090000 - 22 st 1 C2191 ST4 22 2.100000 28.090000 - 23 st 1 C2191 ST7 23 2.100000 28.090000 - 24 st 1 C2191 ST8 24 2.100000 28.090000 - 25 st 1 C2191 ST5 25 2.100000 28.090000 - 26 st 1 C2191 ST6 26 2.100000 28.090000 - 27 at 1 C2191 AT3 27 1.575000 26.980000 - 28 st 1 C2191 ST2 28 2.100000 28.090000 - 29 ho 1 C2191 HO3 29 0.425000 1.008000 - 30 ho 1 C2191 HO4 30 0.425000 1.008000 - 31 ho 1 C2191 HO2 31 0.425000 1.008000 - 32 ho 1 C2191 HO1 32 0.425000 1.008000 - 33 oh 1 C2191 OH3 33 -0.949990 16.000000 - 34 oh 1 C2191 OH4 34 -0.949990 16.000000 - 35 oh 1 C2191 OH2 35 -0.949990 16.000000 - 36 oh 1 C2191 OH1 36 -0.949990 16.000000 - 37 ao 1 C2191 AO4 37 1.575000 26.980000 - 38 feo 1 C2191 FEO3 38 1.575000 55.850000 - 39 feo 1 C2191 FEO1 39 1.575000 55.850000 - 40 ao 1 C2191 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2192.gro b/package/ClayCode/data/data/UCS/CD21/C2192.gro deleted file mode 100644 index 9b3abbf9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2192.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2192 - 40 - 1C2192OBO11 1 0.317 0.847 0.506 - 1C2192 OB44 2 -0.155 0.225 0.507 - 1C2192 OB77 3 -0.053 0.400 0.294 - 1C2192 OB88 4 -0.097 0.125 0.294 - 1C2192OBO55 5 0.202 0.848 0.294 - 1C2192OBO66 6 0.164 0.574 0.294 - 1C2192OBT33 7 0.062 0.399 0.506 - 1C2192OBO22 8 0.106 0.673 0.507 - 1C2192OBT34 9 -0.031 0.293 0.730 - 1C2192 OB14 10 0.316 0.988 0.729 - 1C2192OBT43 11 0.229 0.342 0.706 - 1C2192 OB85 12 -0.221 0.057 0.070 - 1C2192 OB78 13 -0.052 0.259 0.071 - 1C2192 OB58 14 0.035 0.008 0.095 - 1C2192 OB67 15 0.040 0.505 0.070 - 1C2192 OB56 16 0.209 0.707 0.071 - 1C2192 OB76 17 0.296 0.457 0.095 - 1C2192 OB12 18 0.229 0.742 0.730 - 1C2192OBT23 19 0.061 0.539 0.729 - 1C2192 OB21 20 0.490 0.790 0.706 - 1C2192 ST1 21 0.336 0.840 0.668 - 1C2192 ST4 22 -0.170 0.238 0.669 - 1C2192 ST7 23 -0.072 0.407 0.132 - 1C2192 ST8 24 -0.082 0.112 0.131 - 1C2192 ST5 25 0.183 0.856 0.132 - 1C2192 ST6 26 0.179 0.561 0.131 - 1C2192 AT3 27 0.081 0.391 0.668 - 1C2192 ST2 28 0.091 0.686 0.669 - 1C2192 HO3 29 0.084 0.120 0.595 - 1C2192 HO4 30 0.181 0.230 0.205 - 1C2192 HO2 31 0.441 0.679 0.205 - 1C2192 HO1 32 0.344 0.568 0.595 - 1C2192 OH3 33 0.101 0.122 0.499 - 1C2192 OH4 34 0.163 0.228 0.301 - 1C2192 OHS2 35 0.424 0.677 0.301 - 1C2192 OHS1 36 0.362 0.570 0.499 - 1C2192 AO4 37 0.260 0.101 0.400 - 1C2192 FEO3 38 0.004 0.249 0.400 - 1C2192 FE21 39 0.265 0.698 0.400 - 1C2192 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2192.itp b/package/ClayCode/data/data/UCS/CD21/C2192.itp deleted file mode 100644 index 3315c8c6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2192.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2192 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2192 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2192 OB44 2 -1.050000 16.000000 - 3 ob 1 C2192 OB77 3 -1.050000 16.000000 - 4 ob 1 C2192 OB88 4 -1.050000 16.000000 - 5 obos 1 C2192 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2192 OBO66 6 -1.180800 16.000000 - 7 obts 1 C2192 OBT33 7 -1.168800 16.000000 - 8 obos 1 C2192 OBO22 8 -1.180800 16.000000 - 9 obts 1 C2192 OBT34 9 -1.168800 16.000000 - 10 ob 1 C2192 OB14 10 -1.050000 16.000000 - 11 obts 1 C2192 OBT43 11 -1.168800 16.000000 - 12 ob 1 C2192 OB85 12 -1.050000 16.000000 - 13 ob 1 C2192 OB78 13 -1.050000 16.000000 - 14 ob 1 C2192 OB58 14 -1.050000 16.000000 - 15 ob 1 C2192 OB67 15 -1.050000 16.000000 - 16 ob 1 C2192 OB56 16 -1.050000 16.000000 - 17 ob 1 C2192 OB76 17 -1.050000 16.000000 - 18 ob 1 C2192 OB12 18 -1.050000 16.000000 - 19 obts 1 C2192 OBT23 19 -1.168800 16.000000 - 20 ob 1 C2192 OB21 20 -1.050000 16.000000 - 21 st 1 C2192 ST1 21 2.100000 28.090000 - 22 st 1 C2192 ST4 22 2.100000 28.090000 - 23 st 1 C2192 ST7 23 2.100000 28.090000 - 24 st 1 C2192 ST8 24 2.100000 28.090000 - 25 st 1 C2192 ST5 25 2.100000 28.090000 - 26 st 1 C2192 ST6 26 2.100000 28.090000 - 27 at 1 C2192 AT3 27 1.575000 26.980000 - 28 st 1 C2192 ST2 28 2.100000 28.090000 - 29 ho 1 C2192 HO3 29 0.425000 1.008000 - 30 ho 1 C2192 HO4 30 0.425000 1.008000 - 31 ho 1 C2192 HO2 31 0.425000 1.008000 - 32 ho 1 C2192 HO1 32 0.425000 1.008000 - 33 oh 1 C2192 OH3 33 -0.950000 16.000000 - 34 oh 1 C2192 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2192 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2192 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2192 AO4 37 1.575000 26.980000 - 38 feo 1 C2192 FEO3 38 1.575000 55.850000 - 39 fe2 1 C2192 FE21 39 1.360000 55.850000 - 40 ao 1 C2192 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2193.gro b/package/ClayCode/data/data/UCS/CD21/C2193.gro deleted file mode 100644 index 0f60ec3a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2193.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2193 - 40 - 1C2193OBO11 1 0.317 0.847 0.506 - 1C2193 OB44 2 -0.155 0.225 0.507 - 1C2193 OB77 3 -0.053 0.400 0.294 - 1C2193 OB88 4 -0.097 0.125 0.294 - 1C2193OBO55 5 0.202 0.848 0.294 - 1C2193OBO66 6 0.164 0.574 0.294 - 1C2193OBT33 7 0.062 0.399 0.506 - 1C2193OBO22 8 0.106 0.673 0.507 - 1C2193OBT34 9 -0.031 0.293 0.730 - 1C2193 OB14 10 0.316 0.988 0.729 - 1C2193OBT43 11 0.229 0.342 0.706 - 1C2193 OB85 12 -0.221 0.057 0.070 - 1C2193 OB78 13 -0.052 0.259 0.071 - 1C2193 OB58 14 0.035 0.008 0.095 - 1C2193 OB67 15 0.040 0.505 0.070 - 1C2193 OB56 16 0.209 0.707 0.071 - 1C2193 OB76 17 0.296 0.457 0.095 - 1C2193 OB12 18 0.229 0.742 0.730 - 1C2193OBT23 19 0.061 0.539 0.729 - 1C2193 OB21 20 0.490 0.790 0.706 - 1C2193 ST1 21 0.336 0.840 0.668 - 1C2193 ST4 22 -0.170 0.238 0.669 - 1C2193 ST7 23 -0.072 0.407 0.132 - 1C2193 ST8 24 -0.082 0.112 0.131 - 1C2193 ST5 25 0.183 0.856 0.132 - 1C2193 ST6 26 0.179 0.561 0.131 - 1C2193 AT3 27 0.081 0.391 0.668 - 1C2193 ST2 28 0.091 0.686 0.669 - 1C2193 HO3 29 0.084 0.120 0.595 - 1C2193 HO4 30 0.181 0.230 0.205 - 1C2193 HO2 31 0.441 0.679 0.205 - 1C2193 HO1 32 0.344 0.568 0.595 - 1C2193 OH3 33 0.101 0.122 0.499 - 1C2193 OH4 34 0.163 0.228 0.301 - 1C2193 OHS2 35 0.424 0.677 0.301 - 1C2193 OHS1 36 0.362 0.570 0.499 - 1C2193 AO4 37 0.260 0.101 0.400 - 1C2193 FEO3 38 0.004 0.249 0.400 - 1C2193 MGO1 39 0.265 0.698 0.400 - 1C2193 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2193.itp b/package/ClayCode/data/data/UCS/CD21/C2193.itp deleted file mode 100644 index a6f65a90..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2193.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2193 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2193 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2193 OB44 2 -1.050000 16.000000 - 3 ob 1 C2193 OB77 3 -1.050000 16.000000 - 4 ob 1 C2193 OB88 4 -1.050000 16.000000 - 5 obos 1 C2193 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2193 OBO66 6 -1.180800 16.000000 - 7 obts 1 C2193 OBT33 7 -1.168800 16.000000 - 8 obos 1 C2193 OBO22 8 -1.180800 16.000000 - 9 obts 1 C2193 OBT34 9 -1.168800 16.000000 - 10 ob 1 C2193 OB14 10 -1.050000 16.000000 - 11 obts 1 C2193 OBT43 11 -1.168800 16.000000 - 12 ob 1 C2193 OB85 12 -1.050000 16.000000 - 13 ob 1 C2193 OB78 13 -1.050000 16.000000 - 14 ob 1 C2193 OB58 14 -1.050000 16.000000 - 15 ob 1 C2193 OB67 15 -1.050000 16.000000 - 16 ob 1 C2193 OB56 16 -1.050000 16.000000 - 17 ob 1 C2193 OB76 17 -1.050000 16.000000 - 18 ob 1 C2193 OB12 18 -1.050000 16.000000 - 19 obts 1 C2193 OBT23 19 -1.168800 16.000000 - 20 ob 1 C2193 OB21 20 -1.050000 16.000000 - 21 st 1 C2193 ST1 21 2.100000 28.090000 - 22 st 1 C2193 ST4 22 2.100000 28.090000 - 23 st 1 C2193 ST7 23 2.100000 28.090000 - 24 st 1 C2193 ST8 24 2.100000 28.090000 - 25 st 1 C2193 ST5 25 2.100000 28.090000 - 26 st 1 C2193 ST6 26 2.100000 28.090000 - 27 at 1 C2193 AT3 27 1.575000 26.980000 - 28 st 1 C2193 ST2 28 2.100000 28.090000 - 29 ho 1 C2193 HO3 29 0.425000 1.008000 - 30 ho 1 C2193 HO4 30 0.425000 1.008000 - 31 ho 1 C2193 HO2 31 0.425000 1.008000 - 32 ho 1 C2193 HO1 32 0.425000 1.008000 - 33 oh 1 C2193 OH3 33 -0.950000 16.000000 - 34 oh 1 C2193 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2193 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2193 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2193 AO4 37 1.575000 26.980000 - 38 feo 1 C2193 FEO3 38 1.575000 55.850000 - 39 mgo 1 C2193 MGO1 39 1.360000 24.310000 - 40 ao 1 C2193 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2194.gro b/package/ClayCode/data/data/UCS/CD21/C2194.gro deleted file mode 100644 index 342798c9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2194.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2194 - 40 - 1C2194 OB11 1 0.317 0.847 0.506 - 1C2194OBO44 2 -0.155 0.225 0.507 - 1C2194OBO77 3 -0.053 0.400 0.294 - 1C2194OBO88 4 -0.097 0.125 0.294 - 1C2194 OB55 5 0.202 0.848 0.294 - 1C2194 OB66 6 0.164 0.574 0.294 - 1C2194OBT33 7 0.062 0.399 0.506 - 1C2194 OB22 8 0.106 0.673 0.507 - 1C2194OBT34 9 -0.031 0.293 0.730 - 1C2194 OB14 10 0.316 0.988 0.729 - 1C2194OBT43 11 0.229 0.342 0.706 - 1C2194 OB85 12 -0.221 0.057 0.070 - 1C2194 OB78 13 -0.052 0.259 0.071 - 1C2194 OB58 14 0.035 0.008 0.095 - 1C2194 OB67 15 0.040 0.505 0.070 - 1C2194 OB56 16 0.209 0.707 0.071 - 1C2194 OB76 17 0.296 0.457 0.095 - 1C2194 OB12 18 0.229 0.742 0.730 - 1C2194OBT23 19 0.061 0.539 0.729 - 1C2194 OB21 20 0.490 0.790 0.706 - 1C2194 ST1 21 0.336 0.840 0.668 - 1C2194 ST4 22 -0.170 0.238 0.669 - 1C2194 ST7 23 -0.072 0.407 0.132 - 1C2194 ST8 24 -0.082 0.112 0.131 - 1C2194 ST5 25 0.183 0.856 0.132 - 1C2194 ST6 26 0.179 0.561 0.131 - 1C2194 AT3 27 0.081 0.391 0.668 - 1C2194 ST2 28 0.091 0.686 0.669 - 1C2194 HO3 29 0.084 0.120 0.595 - 1C2194 HO4 30 0.181 0.230 0.205 - 1C2194 HO2 31 0.441 0.679 0.205 - 1C2194 HO1 32 0.344 0.568 0.595 - 1C2194 OHS3 33 0.101 0.122 0.499 - 1C2194 OHS4 34 0.163 0.228 0.301 - 1C2194 OH2 35 0.424 0.677 0.301 - 1C2194 OH1 36 0.362 0.570 0.499 - 1C2194 AO4 37 0.260 0.101 0.400 - 1C2194 FE23 38 0.004 0.249 0.400 - 1C2194 FEO1 39 0.265 0.698 0.400 - 1C2194 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2194.itp b/package/ClayCode/data/data/UCS/CD21/C2194.itp deleted file mode 100644 index f9209df7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2194.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2194 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2194 OB11 1 -1.055450 16.000000 - 2 obos 1 C2194 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2194 OBO77 3 -1.186250 16.000000 - 4 obos 1 C2194 OBO88 4 -1.186250 16.000000 - 5 ob 1 C2194 OB55 5 -1.055450 16.000000 - 6 ob 1 C2194 OB66 6 -1.055450 16.000000 - 7 obts 1 C2194 OBT33 7 -1.174250 16.000000 - 8 ob 1 C2194 OB22 8 -1.055450 16.000000 - 9 obts 1 C2194 OBT34 9 -1.174250 16.000000 - 10 ob 1 C2194 OB14 10 -1.055450 16.000000 - 11 obts 1 C2194 OBT43 11 -1.174250 16.000000 - 12 ob 1 C2194 OB85 12 -1.055450 16.000000 - 13 ob 1 C2194 OB78 13 -1.055450 16.000000 - 14 ob 1 C2194 OB58 14 -1.055450 16.000000 - 15 ob 1 C2194 OB67 15 -1.055450 16.000000 - 16 ob 1 C2194 OB56 16 -1.055450 16.000000 - 17 ob 1 C2194 OB76 17 -1.055450 16.000000 - 18 ob 1 C2194 OB12 18 -1.055450 16.000000 - 19 obts 1 C2194 OBT23 19 -1.174250 16.000000 - 20 ob 1 C2194 OB21 20 -1.055450 16.000000 - 21 st 1 C2194 ST1 21 2.100000 28.090000 - 22 st 1 C2194 ST4 22 2.100000 28.090000 - 23 st 1 C2194 ST7 23 2.100000 28.090000 - 24 st 1 C2194 ST8 24 2.100000 28.090000 - 25 st 1 C2194 ST5 25 2.100000 28.090000 - 26 st 1 C2194 ST6 26 2.100000 28.090000 - 27 at 1 C2194 AT3 27 1.575000 26.980000 - 28 st 1 C2194 ST2 28 2.100000 28.090000 - 29 ho 1 C2194 HO3 29 0.425000 1.008000 - 30 ho 1 C2194 HO4 30 0.425000 1.008000 - 31 ho 1 C2194 HO2 31 0.425000 1.008000 - 32 ho 1 C2194 HO1 32 0.425000 1.008000 - 33 ohs 1 C2194 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2194 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2194 OH2 35 -0.955450 16.000000 - 36 oh 1 C2194 OH1 36 -0.955450 16.000000 - 37 ao 1 C2194 AO4 37 1.575000 26.980000 - 38 fe2 1 C2194 FE23 38 1.360000 55.850000 - 39 feo 1 C2194 FEO1 39 1.575000 55.850000 - 40 ao 1 C2194 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2195.gro b/package/ClayCode/data/data/UCS/CD21/C2195.gro deleted file mode 100644 index 3262f3de..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2195.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2195 - 40 - 1C2195 OB11 1 0.317 0.847 0.506 - 1C2195OBO44 2 -0.155 0.225 0.507 - 1C2195OBO77 3 -0.053 0.400 0.294 - 1C2195OBO88 4 -0.097 0.125 0.294 - 1C2195 OB55 5 0.202 0.848 0.294 - 1C2195 OB66 6 0.164 0.574 0.294 - 1C2195OBT33 7 0.062 0.399 0.506 - 1C2195 OB22 8 0.106 0.673 0.507 - 1C2195OBT34 9 -0.031 0.293 0.730 - 1C2195 OB14 10 0.316 0.988 0.729 - 1C2195OBT43 11 0.229 0.342 0.706 - 1C2195 OB85 12 -0.221 0.057 0.070 - 1C2195 OB78 13 -0.052 0.259 0.071 - 1C2195 OB58 14 0.035 0.008 0.095 - 1C2195 OB67 15 0.040 0.505 0.070 - 1C2195 OB56 16 0.209 0.707 0.071 - 1C2195 OB76 17 0.296 0.457 0.095 - 1C2195 OB12 18 0.229 0.742 0.730 - 1C2195OBT23 19 0.061 0.539 0.729 - 1C2195 OB21 20 0.490 0.790 0.706 - 1C2195 ST1 21 0.336 0.840 0.668 - 1C2195 ST4 22 -0.170 0.238 0.669 - 1C2195 ST7 23 -0.072 0.407 0.132 - 1C2195 ST8 24 -0.082 0.112 0.131 - 1C2195 ST5 25 0.183 0.856 0.132 - 1C2195 ST6 26 0.179 0.561 0.131 - 1C2195 AT3 27 0.081 0.391 0.668 - 1C2195 ST2 28 0.091 0.686 0.669 - 1C2195 HO3 29 0.084 0.120 0.595 - 1C2195 HO4 30 0.181 0.230 0.205 - 1C2195 HO2 31 0.441 0.679 0.205 - 1C2195 HO1 32 0.344 0.568 0.595 - 1C2195 OHS3 33 0.101 0.122 0.499 - 1C2195 OHS4 34 0.163 0.228 0.301 - 1C2195 OH2 35 0.424 0.677 0.301 - 1C2195 OH1 36 0.362 0.570 0.499 - 1C2195 AO4 37 0.260 0.101 0.400 - 1C2195 MGO3 38 0.004 0.249 0.400 - 1C2195 FEO1 39 0.265 0.698 0.400 - 1C2195 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2195.itp b/package/ClayCode/data/data/UCS/CD21/C2195.itp deleted file mode 100644 index 5d0d97bd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2195.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2195 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2195 OB11 1 -1.055450 16.000000 - 2 obos 1 C2195 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2195 OBO77 3 -1.186250 16.000000 - 4 obos 1 C2195 OBO88 4 -1.186250 16.000000 - 5 ob 1 C2195 OB55 5 -1.055450 16.000000 - 6 ob 1 C2195 OB66 6 -1.055450 16.000000 - 7 obts 1 C2195 OBT33 7 -1.174250 16.000000 - 8 ob 1 C2195 OB22 8 -1.055450 16.000000 - 9 obts 1 C2195 OBT34 9 -1.174250 16.000000 - 10 ob 1 C2195 OB14 10 -1.055450 16.000000 - 11 obts 1 C2195 OBT43 11 -1.174250 16.000000 - 12 ob 1 C2195 OB85 12 -1.055450 16.000000 - 13 ob 1 C2195 OB78 13 -1.055450 16.000000 - 14 ob 1 C2195 OB58 14 -1.055450 16.000000 - 15 ob 1 C2195 OB67 15 -1.055450 16.000000 - 16 ob 1 C2195 OB56 16 -1.055450 16.000000 - 17 ob 1 C2195 OB76 17 -1.055450 16.000000 - 18 ob 1 C2195 OB12 18 -1.055450 16.000000 - 19 obts 1 C2195 OBT23 19 -1.174250 16.000000 - 20 ob 1 C2195 OB21 20 -1.055450 16.000000 - 21 st 1 C2195 ST1 21 2.100000 28.090000 - 22 st 1 C2195 ST4 22 2.100000 28.090000 - 23 st 1 C2195 ST7 23 2.100000 28.090000 - 24 st 1 C2195 ST8 24 2.100000 28.090000 - 25 st 1 C2195 ST5 25 2.100000 28.090000 - 26 st 1 C2195 ST6 26 2.100000 28.090000 - 27 at 1 C2195 AT3 27 1.575000 26.980000 - 28 st 1 C2195 ST2 28 2.100000 28.090000 - 29 ho 1 C2195 HO3 29 0.425000 1.008000 - 30 ho 1 C2195 HO4 30 0.425000 1.008000 - 31 ho 1 C2195 HO2 31 0.425000 1.008000 - 32 ho 1 C2195 HO1 32 0.425000 1.008000 - 33 ohs 1 C2195 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2195 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2195 OH2 35 -0.955450 16.000000 - 36 oh 1 C2195 OH1 36 -0.955450 16.000000 - 37 ao 1 C2195 AO4 37 1.575000 26.980000 - 38 mgo 1 C2195 MGO3 38 1.360000 24.310000 - 39 feo 1 C2195 FEO1 39 1.575000 55.850000 - 40 ao 1 C2195 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2196.gro b/package/ClayCode/data/data/UCS/CD21/C2196.gro deleted file mode 100644 index e9d993e7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2196.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2196 - 40 - 1C2196OBO11 1 0.317 0.847 0.506 - 1C2196OBO44 2 -0.155 0.225 0.507 - 1C2196OBO77 3 -0.053 0.400 0.294 - 1C2196OBO88 4 -0.097 0.125 0.294 - 1C2196OBO55 5 0.202 0.848 0.294 - 1C2196OBO66 6 0.164 0.574 0.294 - 1C2196OBT33 7 0.062 0.399 0.506 - 1C2196OBO22 8 0.106 0.673 0.507 - 1C2196OBT34 9 -0.031 0.293 0.730 - 1C2196 OB14 10 0.316 0.988 0.729 - 1C2196OBT43 11 0.229 0.342 0.706 - 1C2196 OB85 12 -0.221 0.057 0.070 - 1C2196 OB78 13 -0.052 0.259 0.071 - 1C2196 OB58 14 0.035 0.008 0.095 - 1C2196 OB67 15 0.040 0.505 0.070 - 1C2196 OB56 16 0.209 0.707 0.071 - 1C2196 OB76 17 0.296 0.457 0.095 - 1C2196 OB12 18 0.229 0.742 0.730 - 1C2196OBT23 19 0.061 0.539 0.729 - 1C2196 OB21 20 0.490 0.790 0.706 - 1C2196 ST1 21 0.336 0.840 0.668 - 1C2196 ST4 22 -0.170 0.238 0.669 - 1C2196 ST7 23 -0.072 0.407 0.132 - 1C2196 ST8 24 -0.082 0.112 0.131 - 1C2196 ST5 25 0.183 0.856 0.132 - 1C2196 ST6 26 0.179 0.561 0.131 - 1C2196 AT3 27 0.081 0.391 0.668 - 1C2196 ST2 28 0.091 0.686 0.669 - 1C2196 HO3 29 0.084 0.120 0.595 - 1C2196 HO4 30 0.181 0.230 0.205 - 1C2196 HO2 31 0.441 0.679 0.205 - 1C2196 HO1 32 0.344 0.568 0.595 - 1C2196 OHS3 33 0.101 0.122 0.499 - 1C2196 OHS4 34 0.163 0.228 0.301 - 1C2196 OHS2 35 0.424 0.677 0.301 - 1C2196 OHS1 36 0.362 0.570 0.499 - 1C2196 AO4 37 0.260 0.101 0.400 - 1C2196 FE23 38 0.004 0.249 0.400 - 1C2196 FE21 39 0.265 0.698 0.400 - 1C2196 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2196.itp b/package/ClayCode/data/data/UCS/CD21/C2196.itp deleted file mode 100644 index 5395359f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2196.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2196 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2196 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2196 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2196 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2196 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2196 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2196 OBO66 6 -1.186258 16.000000 - 7 obts 1 C2196 OBT33 7 -1.174258 16.000000 - 8 obos 1 C2196 OBO22 8 -1.186258 16.000000 - 9 obts 1 C2196 OBT34 9 -1.174258 16.000000 - 10 ob 1 C2196 OB14 10 -1.055458 16.000000 - 11 obts 1 C2196 OBT43 11 -1.174258 16.000000 - 12 ob 1 C2196 OB85 12 -1.055458 16.000000 - 13 ob 1 C2196 OB78 13 -1.055458 16.000000 - 14 ob 1 C2196 OB58 14 -1.055458 16.000000 - 15 ob 1 C2196 OB67 15 -1.055458 16.000000 - 16 ob 1 C2196 OB56 16 -1.055458 16.000000 - 17 ob 1 C2196 OB76 17 -1.055458 16.000000 - 18 ob 1 C2196 OB12 18 -1.055458 16.000000 - 19 obts 1 C2196 OBT23 19 -1.174258 16.000000 - 20 ob 1 C2196 OB21 20 -1.055458 16.000000 - 21 st 1 C2196 ST1 21 2.100000 28.090000 - 22 st 1 C2196 ST4 22 2.100000 28.090000 - 23 st 1 C2196 ST7 23 2.100000 28.090000 - 24 st 1 C2196 ST8 24 2.100000 28.090000 - 25 st 1 C2196 ST5 25 2.100000 28.090000 - 26 st 1 C2196 ST6 26 2.100000 28.090000 - 27 at 1 C2196 AT3 27 1.575000 26.980000 - 28 st 1 C2196 ST2 28 2.100000 28.090000 - 29 ho 1 C2196 HO3 29 0.425000 1.008000 - 30 ho 1 C2196 HO4 30 0.425000 1.008000 - 31 ho 1 C2196 HO2 31 0.425000 1.008000 - 32 ho 1 C2196 HO1 32 0.425000 1.008000 - 33 ohs 1 C2196 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2196 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2196 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2196 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2196 AO4 37 1.575000 26.980000 - 38 fe2 1 C2196 FE23 38 1.360000 55.850000 - 39 fe2 1 C2196 FE21 39 1.360000 55.850000 - 40 ao 1 C2196 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2197.gro b/package/ClayCode/data/data/UCS/CD21/C2197.gro deleted file mode 100644 index a7d64489..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2197.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2197 - 40 - 1C2197OBO11 1 0.317 0.847 0.506 - 1C2197OBO44 2 -0.155 0.225 0.507 - 1C2197OBO77 3 -0.053 0.400 0.294 - 1C2197OBO88 4 -0.097 0.125 0.294 - 1C2197OBO55 5 0.202 0.848 0.294 - 1C2197OBO66 6 0.164 0.574 0.294 - 1C2197OBT33 7 0.062 0.399 0.506 - 1C2197OBO22 8 0.106 0.673 0.507 - 1C2197OBT34 9 -0.031 0.293 0.730 - 1C2197 OB14 10 0.316 0.988 0.729 - 1C2197OBT43 11 0.229 0.342 0.706 - 1C2197 OB85 12 -0.221 0.057 0.070 - 1C2197 OB78 13 -0.052 0.259 0.071 - 1C2197 OB58 14 0.035 0.008 0.095 - 1C2197 OB67 15 0.040 0.505 0.070 - 1C2197 OB56 16 0.209 0.707 0.071 - 1C2197 OB76 17 0.296 0.457 0.095 - 1C2197 OB12 18 0.229 0.742 0.730 - 1C2197OBT23 19 0.061 0.539 0.729 - 1C2197 OB21 20 0.490 0.790 0.706 - 1C2197 ST1 21 0.336 0.840 0.668 - 1C2197 ST4 22 -0.170 0.238 0.669 - 1C2197 ST7 23 -0.072 0.407 0.132 - 1C2197 ST8 24 -0.082 0.112 0.131 - 1C2197 ST5 25 0.183 0.856 0.132 - 1C2197 ST6 26 0.179 0.561 0.131 - 1C2197 AT3 27 0.081 0.391 0.668 - 1C2197 ST2 28 0.091 0.686 0.669 - 1C2197 HO3 29 0.084 0.120 0.595 - 1C2197 HO4 30 0.181 0.230 0.205 - 1C2197 HO2 31 0.441 0.679 0.205 - 1C2197 HO1 32 0.344 0.568 0.595 - 1C2197 OHS3 33 0.101 0.122 0.499 - 1C2197 OHS4 34 0.163 0.228 0.301 - 1C2197 OHS2 35 0.424 0.677 0.301 - 1C2197 OHS1 36 0.362 0.570 0.499 - 1C2197 AO4 37 0.260 0.101 0.400 - 1C2197 FE23 38 0.004 0.249 0.400 - 1C2197 MGO1 39 0.265 0.698 0.400 - 1C2197 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2197.itp b/package/ClayCode/data/data/UCS/CD21/C2197.itp deleted file mode 100644 index c474a52d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2197.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2197 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2197 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2197 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2197 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2197 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2197 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2197 OBO66 6 -1.186258 16.000000 - 7 obts 1 C2197 OBT33 7 -1.174258 16.000000 - 8 obos 1 C2197 OBO22 8 -1.186258 16.000000 - 9 obts 1 C2197 OBT34 9 -1.174258 16.000000 - 10 ob 1 C2197 OB14 10 -1.055458 16.000000 - 11 obts 1 C2197 OBT43 11 -1.174258 16.000000 - 12 ob 1 C2197 OB85 12 -1.055458 16.000000 - 13 ob 1 C2197 OB78 13 -1.055458 16.000000 - 14 ob 1 C2197 OB58 14 -1.055458 16.000000 - 15 ob 1 C2197 OB67 15 -1.055458 16.000000 - 16 ob 1 C2197 OB56 16 -1.055458 16.000000 - 17 ob 1 C2197 OB76 17 -1.055458 16.000000 - 18 ob 1 C2197 OB12 18 -1.055458 16.000000 - 19 obts 1 C2197 OBT23 19 -1.174258 16.000000 - 20 ob 1 C2197 OB21 20 -1.055458 16.000000 - 21 st 1 C2197 ST1 21 2.100000 28.090000 - 22 st 1 C2197 ST4 22 2.100000 28.090000 - 23 st 1 C2197 ST7 23 2.100000 28.090000 - 24 st 1 C2197 ST8 24 2.100000 28.090000 - 25 st 1 C2197 ST5 25 2.100000 28.090000 - 26 st 1 C2197 ST6 26 2.100000 28.090000 - 27 at 1 C2197 AT3 27 1.575000 26.980000 - 28 st 1 C2197 ST2 28 2.100000 28.090000 - 29 ho 1 C2197 HO3 29 0.425000 1.008000 - 30 ho 1 C2197 HO4 30 0.425000 1.008000 - 31 ho 1 C2197 HO2 31 0.425000 1.008000 - 32 ho 1 C2197 HO1 32 0.425000 1.008000 - 33 ohs 1 C2197 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2197 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2197 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2197 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2197 AO4 37 1.575000 26.980000 - 38 fe2 1 C2197 FE23 38 1.360000 55.850000 - 39 mgo 1 C2197 MGO1 39 1.360000 24.310000 - 40 ao 1 C2197 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2198.gro b/package/ClayCode/data/data/UCS/CD21/C2198.gro deleted file mode 100644 index 1d60005f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2198.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2198 - 40 - 1C2198OBO11 1 0.317 0.847 0.506 - 1C2198OBO44 2 -0.155 0.225 0.507 - 1C2198OBO77 3 -0.053 0.400 0.294 - 1C2198OBO88 4 -0.097 0.125 0.294 - 1C2198OBO55 5 0.202 0.848 0.294 - 1C2198OBO66 6 0.164 0.574 0.294 - 1C2198OBT33 7 0.062 0.399 0.506 - 1C2198OBO22 8 0.106 0.673 0.507 - 1C2198OBT34 9 -0.031 0.293 0.730 - 1C2198 OB14 10 0.316 0.988 0.729 - 1C2198OBT43 11 0.229 0.342 0.706 - 1C2198 OB85 12 -0.221 0.057 0.070 - 1C2198 OB78 13 -0.052 0.259 0.071 - 1C2198 OB58 14 0.035 0.008 0.095 - 1C2198 OB67 15 0.040 0.505 0.070 - 1C2198 OB56 16 0.209 0.707 0.071 - 1C2198 OB76 17 0.296 0.457 0.095 - 1C2198 OB12 18 0.229 0.742 0.730 - 1C2198OBT23 19 0.061 0.539 0.729 - 1C2198 OB21 20 0.490 0.790 0.706 - 1C2198 ST1 21 0.336 0.840 0.668 - 1C2198 ST4 22 -0.170 0.238 0.669 - 1C2198 ST7 23 -0.072 0.407 0.132 - 1C2198 ST8 24 -0.082 0.112 0.131 - 1C2198 ST5 25 0.183 0.856 0.132 - 1C2198 ST6 26 0.179 0.561 0.131 - 1C2198 AT3 27 0.081 0.391 0.668 - 1C2198 ST2 28 0.091 0.686 0.669 - 1C2198 HO3 29 0.084 0.120 0.595 - 1C2198 HO4 30 0.181 0.230 0.205 - 1C2198 HO2 31 0.441 0.679 0.205 - 1C2198 HO1 32 0.344 0.568 0.595 - 1C2198 OHS3 33 0.101 0.122 0.499 - 1C2198 OHS4 34 0.163 0.228 0.301 - 1C2198 OHS2 35 0.424 0.677 0.301 - 1C2198 OHS1 36 0.362 0.570 0.499 - 1C2198 AO4 37 0.260 0.101 0.400 - 1C2198 MGO3 38 0.004 0.249 0.400 - 1C2198 FE21 39 0.265 0.698 0.400 - 1C2198 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2198.itp b/package/ClayCode/data/data/UCS/CD21/C2198.itp deleted file mode 100644 index ad5c4fa5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2198.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2198 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2198 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2198 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2198 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2198 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2198 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2198 OBO66 6 -1.186258 16.000000 - 7 obts 1 C2198 OBT33 7 -1.174258 16.000000 - 8 obos 1 C2198 OBO22 8 -1.186258 16.000000 - 9 obts 1 C2198 OBT34 9 -1.174258 16.000000 - 10 ob 1 C2198 OB14 10 -1.055458 16.000000 - 11 obts 1 C2198 OBT43 11 -1.174258 16.000000 - 12 ob 1 C2198 OB85 12 -1.055458 16.000000 - 13 ob 1 C2198 OB78 13 -1.055458 16.000000 - 14 ob 1 C2198 OB58 14 -1.055458 16.000000 - 15 ob 1 C2198 OB67 15 -1.055458 16.000000 - 16 ob 1 C2198 OB56 16 -1.055458 16.000000 - 17 ob 1 C2198 OB76 17 -1.055458 16.000000 - 18 ob 1 C2198 OB12 18 -1.055458 16.000000 - 19 obts 1 C2198 OBT23 19 -1.174258 16.000000 - 20 ob 1 C2198 OB21 20 -1.055458 16.000000 - 21 st 1 C2198 ST1 21 2.100000 28.090000 - 22 st 1 C2198 ST4 22 2.100000 28.090000 - 23 st 1 C2198 ST7 23 2.100000 28.090000 - 24 st 1 C2198 ST8 24 2.100000 28.090000 - 25 st 1 C2198 ST5 25 2.100000 28.090000 - 26 st 1 C2198 ST6 26 2.100000 28.090000 - 27 at 1 C2198 AT3 27 1.575000 26.980000 - 28 st 1 C2198 ST2 28 2.100000 28.090000 - 29 ho 1 C2198 HO3 29 0.425000 1.008000 - 30 ho 1 C2198 HO4 30 0.425000 1.008000 - 31 ho 1 C2198 HO2 31 0.425000 1.008000 - 32 ho 1 C2198 HO1 32 0.425000 1.008000 - 33 ohs 1 C2198 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2198 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2198 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2198 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2198 AO4 37 1.575000 26.980000 - 38 mgo 1 C2198 MGO3 38 1.360000 24.310000 - 39 fe2 1 C2198 FE21 39 1.360000 55.850000 - 40 ao 1 C2198 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2199.gro b/package/ClayCode/data/data/UCS/CD21/C2199.gro deleted file mode 100644 index f6b2df80..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2199.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2199 - 40 - 1C2199OBO11 1 0.317 0.847 0.506 - 1C2199OBO44 2 -0.155 0.225 0.507 - 1C2199OBO77 3 -0.053 0.400 0.294 - 1C2199OBO88 4 -0.097 0.125 0.294 - 1C2199OBO55 5 0.202 0.848 0.294 - 1C2199OBO66 6 0.164 0.574 0.294 - 1C2199OBT33 7 0.062 0.399 0.506 - 1C2199OBO22 8 0.106 0.673 0.507 - 1C2199OBT34 9 -0.031 0.293 0.730 - 1C2199 OB14 10 0.316 0.988 0.729 - 1C2199OBT43 11 0.229 0.342 0.706 - 1C2199 OB85 12 -0.221 0.057 0.070 - 1C2199 OB78 13 -0.052 0.259 0.071 - 1C2199 OB58 14 0.035 0.008 0.095 - 1C2199 OB67 15 0.040 0.505 0.070 - 1C2199 OB56 16 0.209 0.707 0.071 - 1C2199 OB76 17 0.296 0.457 0.095 - 1C2199 OB12 18 0.229 0.742 0.730 - 1C2199OBT23 19 0.061 0.539 0.729 - 1C2199 OB21 20 0.490 0.790 0.706 - 1C2199 ST1 21 0.336 0.840 0.668 - 1C2199 ST4 22 -0.170 0.238 0.669 - 1C2199 ST7 23 -0.072 0.407 0.132 - 1C2199 ST8 24 -0.082 0.112 0.131 - 1C2199 ST5 25 0.183 0.856 0.132 - 1C2199 ST6 26 0.179 0.561 0.131 - 1C2199 AT3 27 0.081 0.391 0.668 - 1C2199 ST2 28 0.091 0.686 0.669 - 1C2199 HO3 29 0.084 0.120 0.595 - 1C2199 HO4 30 0.181 0.230 0.205 - 1C2199 HO2 31 0.441 0.679 0.205 - 1C2199 HO1 32 0.344 0.568 0.595 - 1C2199 OHS3 33 0.101 0.122 0.499 - 1C2199 OHS4 34 0.163 0.228 0.301 - 1C2199 OHS2 35 0.424 0.677 0.301 - 1C2199 OHS1 36 0.362 0.570 0.499 - 1C2199 AO4 37 0.260 0.101 0.400 - 1C2199 MGO3 38 0.004 0.249 0.400 - 1C2199 MGO1 39 0.265 0.698 0.400 - 1C2199 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2199.itp b/package/ClayCode/data/data/UCS/CD21/C2199.itp deleted file mode 100644 index 6efe21b0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2199.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2199 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2199 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2199 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2199 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2199 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2199 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2199 OBO66 6 -1.186258 16.000000 - 7 obts 1 C2199 OBT33 7 -1.174258 16.000000 - 8 obos 1 C2199 OBO22 8 -1.186258 16.000000 - 9 obts 1 C2199 OBT34 9 -1.174258 16.000000 - 10 ob 1 C2199 OB14 10 -1.055458 16.000000 - 11 obts 1 C2199 OBT43 11 -1.174258 16.000000 - 12 ob 1 C2199 OB85 12 -1.055458 16.000000 - 13 ob 1 C2199 OB78 13 -1.055458 16.000000 - 14 ob 1 C2199 OB58 14 -1.055458 16.000000 - 15 ob 1 C2199 OB67 15 -1.055458 16.000000 - 16 ob 1 C2199 OB56 16 -1.055458 16.000000 - 17 ob 1 C2199 OB76 17 -1.055458 16.000000 - 18 ob 1 C2199 OB12 18 -1.055458 16.000000 - 19 obts 1 C2199 OBT23 19 -1.174258 16.000000 - 20 ob 1 C2199 OB21 20 -1.055458 16.000000 - 21 st 1 C2199 ST1 21 2.100000 28.090000 - 22 st 1 C2199 ST4 22 2.100000 28.090000 - 23 st 1 C2199 ST7 23 2.100000 28.090000 - 24 st 1 C2199 ST8 24 2.100000 28.090000 - 25 st 1 C2199 ST5 25 2.100000 28.090000 - 26 st 1 C2199 ST6 26 2.100000 28.090000 - 27 at 1 C2199 AT3 27 1.575000 26.980000 - 28 st 1 C2199 ST2 28 2.100000 28.090000 - 29 ho 1 C2199 HO3 29 0.425000 1.008000 - 30 ho 1 C2199 HO4 30 0.425000 1.008000 - 31 ho 1 C2199 HO2 31 0.425000 1.008000 - 32 ho 1 C2199 HO1 32 0.425000 1.008000 - 33 ohs 1 C2199 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2199 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2199 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2199 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2199 AO4 37 1.575000 26.980000 - 38 mgo 1 C2199 MGO3 38 1.360000 24.310000 - 39 mgo 1 C2199 MGO1 39 1.360000 24.310000 - 40 ao 1 C2199 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2200.gro b/package/ClayCode/data/data/UCS/CD21/C2200.gro deleted file mode 100644 index 329454b4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2200.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2200 - 40 - 1C2200OBT11 1 0.317 0.847 0.506 - 1C2200 OB44 2 -0.155 0.225 0.507 - 1C2200 OB77 3 -0.053 0.400 0.294 - 1C2200OBT88 4 -0.097 0.125 0.294 - 1C2200 OB55 5 0.202 0.848 0.294 - 1C2200OBT66 6 0.164 0.574 0.294 - 1C2200 OB33 7 0.062 0.399 0.506 - 1C2200 OB22 8 0.106 0.673 0.507 - 1C2200 OB34 9 -0.031 0.293 0.730 - 1C2200OBT14 10 0.316 0.988 0.729 - 1C2200 OB43 11 0.229 0.342 0.706 - 1C2200OBT85 12 -0.221 0.057 0.070 - 1C2200OBT78 13 -0.052 0.259 0.071 - 1C2200OBT58 14 0.035 0.008 0.095 - 1C2200OBT67 15 0.040 0.505 0.070 - 1C2200OBT56 16 0.209 0.707 0.071 - 1C2200OBT76 17 0.296 0.457 0.095 - 1C2200OBT12 18 0.229 0.742 0.730 - 1C2200 OB23 19 0.061 0.539 0.729 - 1C2200OBT21 20 0.490 0.790 0.706 - 1C2200 FET1 21 0.336 0.840 0.668 - 1C2200 ST4 22 -0.170 0.238 0.669 - 1C2200 ST7 23 -0.072 0.407 0.132 - 1C2200 AT8 24 -0.082 0.112 0.131 - 1C2200 ST5 25 0.183 0.856 0.132 - 1C2200 AT6 26 0.179 0.561 0.131 - 1C2200 ST3 27 0.081 0.391 0.668 - 1C2200 ST2 28 0.091 0.686 0.669 - 1C2200 HO3 29 0.084 0.120 0.595 - 1C2200 HO4 30 0.181 0.230 0.205 - 1C2200 HO2 31 0.441 0.679 0.205 - 1C2200 HO1 32 0.344 0.568 0.595 - 1C2200 OH3 33 0.101 0.122 0.499 - 1C2200 OH4 34 0.163 0.228 0.301 - 1C2200 OH2 35 0.424 0.677 0.301 - 1C2200 OH1 36 0.362 0.570 0.499 - 1C2200 AO4 37 0.260 0.101 0.400 - 1C2200 AO3 38 0.004 0.249 0.400 - 1C2200 AO1 39 0.265 0.698 0.400 - 1C2200 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2200.itp b/package/ClayCode/data/data/UCS/CD21/C2200.itp deleted file mode 100644 index c5747e85..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2200.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2200 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2200 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2200 OB44 2 -1.049975 16.000000 - 3 ob 1 C2200 OB77 3 -1.049975 16.000000 - 4 obts 1 C2200 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2200 OB55 5 -1.049975 16.000000 - 6 obts 1 C2200 OBT66 6 -1.168775 16.000000 - 7 ob 1 C2200 OB33 7 -1.049975 16.000000 - 8 ob 1 C2200 OB22 8 -1.049975 16.000000 - 9 ob 1 C2200 OB34 9 -1.049975 16.000000 - 10 obts 1 C2200 OBT14 10 -1.168775 16.000000 - 11 ob 1 C2200 OB43 11 -1.049975 16.000000 - 12 obts 1 C2200 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2200 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2200 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2200 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2200 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2200 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2200 OBT12 18 -1.168775 16.000000 - 19 ob 1 C2200 OB23 19 -1.049975 16.000000 - 20 obts 1 C2200 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2200 FET1 21 1.575000 55.850000 - 22 st 1 C2200 ST4 22 2.100000 28.090000 - 23 st 1 C2200 ST7 23 2.100000 28.090000 - 24 at 1 C2200 AT8 24 1.575000 26.980000 - 25 st 1 C2200 ST5 25 2.100000 28.090000 - 26 at 1 C2200 AT6 26 1.575000 26.980000 - 27 st 1 C2200 ST3 27 2.100000 28.090000 - 28 st 1 C2200 ST2 28 2.100000 28.090000 - 29 ho 1 C2200 HO3 29 0.425000 1.008000 - 30 ho 1 C2200 HO4 30 0.425000 1.008000 - 31 ho 1 C2200 HO2 31 0.425000 1.008000 - 32 ho 1 C2200 HO1 32 0.425000 1.008000 - 33 oh 1 C2200 OH3 33 -0.949975 16.000000 - 34 oh 1 C2200 OH4 34 -0.949975 16.000000 - 35 oh 1 C2200 OH2 35 -0.949975 16.000000 - 36 oh 1 C2200 OH1 36 -0.949975 16.000000 - 37 ao 1 C2200 AO4 37 1.575000 26.980000 - 38 ao 1 C2200 AO3 38 1.575000 26.980000 - 39 ao 1 C2200 AO1 39 1.575000 26.980000 - 40 ao 1 C2200 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2201.gro b/package/ClayCode/data/data/UCS/CD21/C2201.gro deleted file mode 100644 index 90f37499..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2201.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2201 - 40 - 1C2201 OB11 1 0.317 0.847 0.506 - 1C2201 OB44 2 -0.155 0.225 0.507 - 1C2201 OB77 3 -0.053 0.400 0.294 - 1C2201OBT88 4 -0.097 0.125 0.294 - 1C2201 OB55 5 0.202 0.848 0.294 - 1C2201OBT66 6 0.164 0.574 0.294 - 1C2201OBT33 7 0.062 0.399 0.506 - 1C2201 OB22 8 0.106 0.673 0.507 - 1C2201OBT34 9 -0.031 0.293 0.730 - 1C2201 OB14 10 0.316 0.988 0.729 - 1C2201OBT43 11 0.229 0.342 0.706 - 1C2201OBT85 12 -0.221 0.057 0.070 - 1C2201OBT78 13 -0.052 0.259 0.071 - 1C2201OBT58 14 0.035 0.008 0.095 - 1C2201OBT67 15 0.040 0.505 0.070 - 1C2201OBT56 16 0.209 0.707 0.071 - 1C2201OBT76 17 0.296 0.457 0.095 - 1C2201 OB12 18 0.229 0.742 0.730 - 1C2201OBT23 19 0.061 0.539 0.729 - 1C2201 OB21 20 0.490 0.790 0.706 - 1C2201 ST1 21 0.336 0.840 0.668 - 1C2201 ST4 22 -0.170 0.238 0.669 - 1C2201 ST7 23 -0.072 0.407 0.132 - 1C2201 AT8 24 -0.082 0.112 0.131 - 1C2201 ST5 25 0.183 0.856 0.132 - 1C2201 AT6 26 0.179 0.561 0.131 - 1C2201 FET3 27 0.081 0.391 0.668 - 1C2201 ST2 28 0.091 0.686 0.669 - 1C2201 HO3 29 0.084 0.120 0.595 - 1C2201 HO4 30 0.181 0.230 0.205 - 1C2201 HO2 31 0.441 0.679 0.205 - 1C2201 HO1 32 0.344 0.568 0.595 - 1C2201 OH3 33 0.101 0.122 0.499 - 1C2201 OH4 34 0.163 0.228 0.301 - 1C2201 OH2 35 0.424 0.677 0.301 - 1C2201 OH1 36 0.362 0.570 0.499 - 1C2201 AO4 37 0.260 0.101 0.400 - 1C2201 AO3 38 0.004 0.249 0.400 - 1C2201 AO1 39 0.265 0.698 0.400 - 1C2201 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2201.itp b/package/ClayCode/data/data/UCS/CD21/C2201.itp deleted file mode 100644 index c51668c3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2201.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2201 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2201 OB11 1 -1.049975 16.000000 - 2 ob 1 C2201 OB44 2 -1.049975 16.000000 - 3 ob 1 C2201 OB77 3 -1.049975 16.000000 - 4 obts 1 C2201 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2201 OB55 5 -1.049975 16.000000 - 6 obts 1 C2201 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2201 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2201 OB22 8 -1.049975 16.000000 - 9 obts 1 C2201 OBT34 9 -1.168775 16.000000 - 10 ob 1 C2201 OB14 10 -1.049975 16.000000 - 11 obts 1 C2201 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2201 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2201 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2201 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2201 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2201 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2201 OBT76 17 -1.168775 16.000000 - 18 ob 1 C2201 OB12 18 -1.049975 16.000000 - 19 obts 1 C2201 OBT23 19 -1.168775 16.000000 - 20 ob 1 C2201 OB21 20 -1.049975 16.000000 - 21 st 1 C2201 ST1 21 2.100000 28.090000 - 22 st 1 C2201 ST4 22 2.100000 28.090000 - 23 st 1 C2201 ST7 23 2.100000 28.090000 - 24 at 1 C2201 AT8 24 1.575000 26.980000 - 25 st 1 C2201 ST5 25 2.100000 28.090000 - 26 at 1 C2201 AT6 26 1.575000 26.980000 - 27 fet 1 C2201 FET3 27 1.575000 55.850000 - 28 st 1 C2201 ST2 28 2.100000 28.090000 - 29 ho 1 C2201 HO3 29 0.425000 1.008000 - 30 ho 1 C2201 HO4 30 0.425000 1.008000 - 31 ho 1 C2201 HO2 31 0.425000 1.008000 - 32 ho 1 C2201 HO1 32 0.425000 1.008000 - 33 oh 1 C2201 OH3 33 -0.949975 16.000000 - 34 oh 1 C2201 OH4 34 -0.949975 16.000000 - 35 oh 1 C2201 OH2 35 -0.949975 16.000000 - 36 oh 1 C2201 OH1 36 -0.949975 16.000000 - 37 ao 1 C2201 AO4 37 1.575000 26.980000 - 38 ao 1 C2201 AO3 38 1.575000 26.980000 - 39 ao 1 C2201 AO1 39 1.575000 26.980000 - 40 ao 1 C2201 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2202.gro b/package/ClayCode/data/data/UCS/CD21/C2202.gro deleted file mode 100644 index 4bf2c01e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2202.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2202 - 40 - 1C2202 OB11 1 0.317 0.847 0.506 - 1C2202 OB44 2 -0.155 0.225 0.507 - 1C2202 OB77 3 -0.053 0.400 0.294 - 1C2202OBT88 4 -0.097 0.125 0.294 - 1C2202 OB55 5 0.202 0.848 0.294 - 1C2202OBT66 6 0.164 0.574 0.294 - 1C2202 OB33 7 0.062 0.399 0.506 - 1C2202 OB22 8 0.106 0.673 0.507 - 1C2202 OB34 9 -0.031 0.293 0.730 - 1C2202 OB14 10 0.316 0.988 0.729 - 1C2202 OB43 11 0.229 0.342 0.706 - 1C2202OBT85 12 -0.221 0.057 0.070 - 1C2202OBT78 13 -0.052 0.259 0.071 - 1C2202OBT58 14 0.035 0.008 0.095 - 1C2202OBT67 15 0.040 0.505 0.070 - 1C2202OBT56 16 0.209 0.707 0.071 - 1C2202OBT76 17 0.296 0.457 0.095 - 1C2202 OB12 18 0.229 0.742 0.730 - 1C2202 OB23 19 0.061 0.539 0.729 - 1C2202 OB21 20 0.490 0.790 0.706 - 1C2202 ST1 21 0.336 0.840 0.668 - 1C2202 ST4 22 -0.170 0.238 0.669 - 1C2202 ST7 23 -0.072 0.407 0.132 - 1C2202 AT8 24 -0.082 0.112 0.131 - 1C2202 ST5 25 0.183 0.856 0.132 - 1C2202 AT6 26 0.179 0.561 0.131 - 1C2202 ST3 27 0.081 0.391 0.668 - 1C2202 ST2 28 0.091 0.686 0.669 - 1C2202 HO3 29 0.084 0.120 0.595 - 1C2202 HO4 30 0.181 0.230 0.205 - 1C2202 HO2 31 0.441 0.679 0.205 - 1C2202 HO1 32 0.344 0.568 0.595 - 1C2202 OH3 33 0.101 0.122 0.499 - 1C2202 OH4 34 0.163 0.228 0.301 - 1C2202 OH2 35 0.424 0.677 0.301 - 1C2202 OH1 36 0.362 0.570 0.499 - 1C2202 AO4 37 0.260 0.101 0.400 - 1C2202 FEO3 38 0.004 0.249 0.400 - 1C2202 AO1 39 0.265 0.698 0.400 - 1C2202 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2202.itp b/package/ClayCode/data/data/UCS/CD21/C2202.itp deleted file mode 100644 index 9d341268..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2202.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2202 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2202 OB11 1 -1.049983 16.000000 - 2 ob 1 C2202 OB44 2 -1.049983 16.000000 - 3 ob 1 C2202 OB77 3 -1.049983 16.000000 - 4 obts 1 C2202 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2202 OB55 5 -1.049983 16.000000 - 6 obts 1 C2202 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2202 OB33 7 -1.049983 16.000000 - 8 ob 1 C2202 OB22 8 -1.049983 16.000000 - 9 ob 1 C2202 OB34 9 -1.049983 16.000000 - 10 ob 1 C2202 OB14 10 -1.049983 16.000000 - 11 ob 1 C2202 OB43 11 -1.049983 16.000000 - 12 obts 1 C2202 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2202 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2202 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2202 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2202 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2202 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2202 OB12 18 -1.049983 16.000000 - 19 ob 1 C2202 OB23 19 -1.049983 16.000000 - 20 ob 1 C2202 OB21 20 -1.049983 16.000000 - 21 st 1 C2202 ST1 21 2.100000 28.090000 - 22 st 1 C2202 ST4 22 2.100000 28.090000 - 23 st 1 C2202 ST7 23 2.100000 28.090000 - 24 at 1 C2202 AT8 24 1.575000 26.980000 - 25 st 1 C2202 ST5 25 2.100000 28.090000 - 26 at 1 C2202 AT6 26 1.575000 26.980000 - 27 st 1 C2202 ST3 27 2.100000 28.090000 - 28 st 1 C2202 ST2 28 2.100000 28.090000 - 29 ho 1 C2202 HO3 29 0.425000 1.008000 - 30 ho 1 C2202 HO4 30 0.425000 1.008000 - 31 ho 1 C2202 HO2 31 0.425000 1.008000 - 32 ho 1 C2202 HO1 32 0.425000 1.008000 - 33 oh 1 C2202 OH3 33 -0.949985 16.000000 - 34 oh 1 C2202 OH4 34 -0.949985 16.000000 - 35 oh 1 C2202 OH2 35 -0.949985 16.000000 - 36 oh 1 C2202 OH1 36 -0.949985 16.000000 - 37 ao 1 C2202 AO4 37 1.575000 26.980000 - 38 feo 1 C2202 FEO3 38 1.575000 55.850000 - 39 ao 1 C2202 AO1 39 1.575000 26.980000 - 40 ao 1 C2202 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2203.gro b/package/ClayCode/data/data/UCS/CD21/C2203.gro deleted file mode 100644 index 110bcb61..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2203.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2203 - 40 - 1C2203 OB11 1 0.317 0.847 0.506 - 1C2203 OB44 2 -0.155 0.225 0.507 - 1C2203 OB77 3 -0.053 0.400 0.294 - 1C2203OBT88 4 -0.097 0.125 0.294 - 1C2203 OB55 5 0.202 0.848 0.294 - 1C2203OBT66 6 0.164 0.574 0.294 - 1C2203 OB33 7 0.062 0.399 0.506 - 1C2203 OB22 8 0.106 0.673 0.507 - 1C2203 OB34 9 -0.031 0.293 0.730 - 1C2203 OB14 10 0.316 0.988 0.729 - 1C2203 OB43 11 0.229 0.342 0.706 - 1C2203OBT85 12 -0.221 0.057 0.070 - 1C2203OBT78 13 -0.052 0.259 0.071 - 1C2203OBT58 14 0.035 0.008 0.095 - 1C2203OBT67 15 0.040 0.505 0.070 - 1C2203OBT56 16 0.209 0.707 0.071 - 1C2203OBT76 17 0.296 0.457 0.095 - 1C2203 OB12 18 0.229 0.742 0.730 - 1C2203 OB23 19 0.061 0.539 0.729 - 1C2203 OB21 20 0.490 0.790 0.706 - 1C2203 ST1 21 0.336 0.840 0.668 - 1C2203 ST4 22 -0.170 0.238 0.669 - 1C2203 ST7 23 -0.072 0.407 0.132 - 1C2203 AT8 24 -0.082 0.112 0.131 - 1C2203 ST5 25 0.183 0.856 0.132 - 1C2203 AT6 26 0.179 0.561 0.131 - 1C2203 ST3 27 0.081 0.391 0.668 - 1C2203 ST2 28 0.091 0.686 0.669 - 1C2203 HO3 29 0.084 0.120 0.595 - 1C2203 HO4 30 0.181 0.230 0.205 - 1C2203 HO2 31 0.441 0.679 0.205 - 1C2203 HO1 32 0.344 0.568 0.595 - 1C2203 OH3 33 0.101 0.122 0.499 - 1C2203 OH4 34 0.163 0.228 0.301 - 1C2203 OH2 35 0.424 0.677 0.301 - 1C2203 OH1 36 0.362 0.570 0.499 - 1C2203 AO4 37 0.260 0.101 0.400 - 1C2203 AO3 38 0.004 0.249 0.400 - 1C2203 FEO1 39 0.265 0.698 0.400 - 1C2203 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2203.itp b/package/ClayCode/data/data/UCS/CD21/C2203.itp deleted file mode 100644 index b637fa92..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2203.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2203 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2203 OB11 1 -1.049983 16.000000 - 2 ob 1 C2203 OB44 2 -1.049983 16.000000 - 3 ob 1 C2203 OB77 3 -1.049983 16.000000 - 4 obts 1 C2203 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2203 OB55 5 -1.049983 16.000000 - 6 obts 1 C2203 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2203 OB33 7 -1.049983 16.000000 - 8 ob 1 C2203 OB22 8 -1.049983 16.000000 - 9 ob 1 C2203 OB34 9 -1.049983 16.000000 - 10 ob 1 C2203 OB14 10 -1.049983 16.000000 - 11 ob 1 C2203 OB43 11 -1.049983 16.000000 - 12 obts 1 C2203 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2203 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2203 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2203 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2203 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2203 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2203 OB12 18 -1.049983 16.000000 - 19 ob 1 C2203 OB23 19 -1.049983 16.000000 - 20 ob 1 C2203 OB21 20 -1.049983 16.000000 - 21 st 1 C2203 ST1 21 2.100000 28.090000 - 22 st 1 C2203 ST4 22 2.100000 28.090000 - 23 st 1 C2203 ST7 23 2.100000 28.090000 - 24 at 1 C2203 AT8 24 1.575000 26.980000 - 25 st 1 C2203 ST5 25 2.100000 28.090000 - 26 at 1 C2203 AT6 26 1.575000 26.980000 - 27 st 1 C2203 ST3 27 2.100000 28.090000 - 28 st 1 C2203 ST2 28 2.100000 28.090000 - 29 ho 1 C2203 HO3 29 0.425000 1.008000 - 30 ho 1 C2203 HO4 30 0.425000 1.008000 - 31 ho 1 C2203 HO2 31 0.425000 1.008000 - 32 ho 1 C2203 HO1 32 0.425000 1.008000 - 33 oh 1 C2203 OH3 33 -0.949985 16.000000 - 34 oh 1 C2203 OH4 34 -0.949985 16.000000 - 35 oh 1 C2203 OH2 35 -0.949985 16.000000 - 36 oh 1 C2203 OH1 36 -0.949985 16.000000 - 37 ao 1 C2203 AO4 37 1.575000 26.980000 - 38 ao 1 C2203 AO3 38 1.575000 26.980000 - 39 feo 1 C2203 FEO1 39 1.575000 55.850000 - 40 ao 1 C2203 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2204.gro b/package/ClayCode/data/data/UCS/CD21/C2204.gro deleted file mode 100644 index 389f7b6e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2204.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2204 - 40 - 1C2204 OB11 1 0.317 0.847 0.506 - 1C2204OBO44 2 -0.155 0.225 0.507 - 1C2204OBO77 3 -0.053 0.400 0.294 - 1C2204OBT88 4 -0.097 0.125 0.294 - 1C2204 OB55 5 0.202 0.848 0.294 - 1C2204OBT66 6 0.164 0.574 0.294 - 1C2204OBO33 7 0.062 0.399 0.506 - 1C2204 OB22 8 0.106 0.673 0.507 - 1C2204 OB34 9 -0.031 0.293 0.730 - 1C2204 OB14 10 0.316 0.988 0.729 - 1C2204 OB43 11 0.229 0.342 0.706 - 1C2204OBT85 12 -0.221 0.057 0.070 - 1C2204OBT78 13 -0.052 0.259 0.071 - 1C2204OBT58 14 0.035 0.008 0.095 - 1C2204OBT67 15 0.040 0.505 0.070 - 1C2204OBT56 16 0.209 0.707 0.071 - 1C2204OBT76 17 0.296 0.457 0.095 - 1C2204 OB12 18 0.229 0.742 0.730 - 1C2204 OB23 19 0.061 0.539 0.729 - 1C2204 OB21 20 0.490 0.790 0.706 - 1C2204 ST1 21 0.336 0.840 0.668 - 1C2204 ST4 22 -0.170 0.238 0.669 - 1C2204 ST7 23 -0.072 0.407 0.132 - 1C2204 AT8 24 -0.082 0.112 0.131 - 1C2204 ST5 25 0.183 0.856 0.132 - 1C2204 AT6 26 0.179 0.561 0.131 - 1C2204 ST3 27 0.081 0.391 0.668 - 1C2204 ST2 28 0.091 0.686 0.669 - 1C2204 HO3 29 0.084 0.120 0.595 - 1C2204 HO4 30 0.181 0.230 0.205 - 1C2204 HO2 31 0.441 0.679 0.205 - 1C2204 HO1 32 0.344 0.568 0.595 - 1C2204 OHS3 33 0.101 0.122 0.499 - 1C2204 OHS4 34 0.163 0.228 0.301 - 1C2204 OH2 35 0.424 0.677 0.301 - 1C2204 OH1 36 0.362 0.570 0.499 - 1C2204 AO4 37 0.260 0.101 0.400 - 1C2204 FE23 38 0.004 0.249 0.400 - 1C2204 AO1 39 0.265 0.698 0.400 - 1C2204 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2204.itp b/package/ClayCode/data/data/UCS/CD21/C2204.itp deleted file mode 100644 index 1aad9a15..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2204.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2204 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2204 OB11 1 -1.055442 16.000000 - 2 obos 1 C2204 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2204 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2204 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2204 OB55 5 -1.055442 16.000000 - 6 obts 1 C2204 OBT66 6 -1.174242 16.000000 - 7 obos 1 C2204 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2204 OB22 8 -1.055442 16.000000 - 9 ob 1 C2204 OB34 9 -1.055442 16.000000 - 10 ob 1 C2204 OB14 10 -1.055442 16.000000 - 11 ob 1 C2204 OB43 11 -1.055442 16.000000 - 12 obts 1 C2204 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2204 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2204 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2204 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2204 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2204 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2204 OB12 18 -1.055442 16.000000 - 19 ob 1 C2204 OB23 19 -1.055442 16.000000 - 20 ob 1 C2204 OB21 20 -1.055442 16.000000 - 21 st 1 C2204 ST1 21 2.100000 28.090000 - 22 st 1 C2204 ST4 22 2.100000 28.090000 - 23 st 1 C2204 ST7 23 2.100000 28.090000 - 24 at 1 C2204 AT8 24 1.575000 26.980000 - 25 st 1 C2204 ST5 25 2.100000 28.090000 - 26 at 1 C2204 AT6 26 1.575000 26.980000 - 27 st 1 C2204 ST3 27 2.100000 28.090000 - 28 st 1 C2204 ST2 28 2.100000 28.090000 - 29 ho 1 C2204 HO3 29 0.425000 1.008000 - 30 ho 1 C2204 HO4 30 0.425000 1.008000 - 31 ho 1 C2204 HO2 31 0.425000 1.008000 - 32 ho 1 C2204 HO1 32 0.425000 1.008000 - 33 ohs 1 C2204 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2204 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2204 OH2 35 -0.955440 16.000000 - 36 oh 1 C2204 OH1 36 -0.955440 16.000000 - 37 ao 1 C2204 AO4 37 1.575000 26.980000 - 38 fe2 1 C2204 FE23 38 1.360000 55.850000 - 39 ao 1 C2204 AO1 39 1.575000 26.980000 - 40 ao 1 C2204 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2205.gro b/package/ClayCode/data/data/UCS/CD21/C2205.gro deleted file mode 100644 index 6f40ecdc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2205.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2205 - 40 - 1C2205OBO11 1 0.317 0.847 0.506 - 1C2205 OB44 2 -0.155 0.225 0.507 - 1C2205 OB77 3 -0.053 0.400 0.294 - 1C2205OBT88 4 -0.097 0.125 0.294 - 1C2205OBO55 5 0.202 0.848 0.294 - 1C2205OBT66 6 0.164 0.574 0.294 - 1C2205 OB33 7 0.062 0.399 0.506 - 1C2205OBO22 8 0.106 0.673 0.507 - 1C2205 OB34 9 -0.031 0.293 0.730 - 1C2205 OB14 10 0.316 0.988 0.729 - 1C2205 OB43 11 0.229 0.342 0.706 - 1C2205OBT85 12 -0.221 0.057 0.070 - 1C2205OBT78 13 -0.052 0.259 0.071 - 1C2205OBT58 14 0.035 0.008 0.095 - 1C2205OBT67 15 0.040 0.505 0.070 - 1C2205OBT56 16 0.209 0.707 0.071 - 1C2205OBT76 17 0.296 0.457 0.095 - 1C2205 OB12 18 0.229 0.742 0.730 - 1C2205 OB23 19 0.061 0.539 0.729 - 1C2205 OB21 20 0.490 0.790 0.706 - 1C2205 ST1 21 0.336 0.840 0.668 - 1C2205 ST4 22 -0.170 0.238 0.669 - 1C2205 ST7 23 -0.072 0.407 0.132 - 1C2205 AT8 24 -0.082 0.112 0.131 - 1C2205 ST5 25 0.183 0.856 0.132 - 1C2205 AT6 26 0.179 0.561 0.131 - 1C2205 ST3 27 0.081 0.391 0.668 - 1C2205 ST2 28 0.091 0.686 0.669 - 1C2205 HO3 29 0.084 0.120 0.595 - 1C2205 HO4 30 0.181 0.230 0.205 - 1C2205 HO2 31 0.441 0.679 0.205 - 1C2205 HO1 32 0.344 0.568 0.595 - 1C2205 OH3 33 0.101 0.122 0.499 - 1C2205 OH4 34 0.163 0.228 0.301 - 1C2205 OHS2 35 0.424 0.677 0.301 - 1C2205 OHS1 36 0.362 0.570 0.499 - 1C2205 AO4 37 0.260 0.101 0.400 - 1C2205 AO3 38 0.004 0.249 0.400 - 1C2205 FE21 39 0.265 0.698 0.400 - 1C2205 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2205.itp b/package/ClayCode/data/data/UCS/CD21/C2205.itp deleted file mode 100644 index 5361f28c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2205.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2205 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2205 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2205 OB44 2 -1.055442 16.000000 - 3 ob 1 C2205 OB77 3 -1.055442 16.000000 - 4 obts 1 C2205 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2205 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2205 OBT66 6 -1.174242 16.000000 - 7 ob 1 C2205 OB33 7 -1.055442 16.000000 - 8 obos 1 C2205 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2205 OB34 9 -1.055442 16.000000 - 10 ob 1 C2205 OB14 10 -1.055442 16.000000 - 11 ob 1 C2205 OB43 11 -1.055442 16.000000 - 12 obts 1 C2205 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2205 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2205 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2205 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2205 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2205 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2205 OB12 18 -1.055442 16.000000 - 19 ob 1 C2205 OB23 19 -1.055442 16.000000 - 20 ob 1 C2205 OB21 20 -1.055442 16.000000 - 21 st 1 C2205 ST1 21 2.100000 28.090000 - 22 st 1 C2205 ST4 22 2.100000 28.090000 - 23 st 1 C2205 ST7 23 2.100000 28.090000 - 24 at 1 C2205 AT8 24 1.575000 26.980000 - 25 st 1 C2205 ST5 25 2.100000 28.090000 - 26 at 1 C2205 AT6 26 1.575000 26.980000 - 27 st 1 C2205 ST3 27 2.100000 28.090000 - 28 st 1 C2205 ST2 28 2.100000 28.090000 - 29 ho 1 C2205 HO3 29 0.425000 1.008000 - 30 ho 1 C2205 HO4 30 0.425000 1.008000 - 31 ho 1 C2205 HO2 31 0.425000 1.008000 - 32 ho 1 C2205 HO1 32 0.425000 1.008000 - 33 oh 1 C2205 OH3 33 -0.955440 16.000000 - 34 oh 1 C2205 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2205 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2205 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2205 AO4 37 1.575000 26.980000 - 38 ao 1 C2205 AO3 38 1.575000 26.980000 - 39 fe2 1 C2205 FE21 39 1.360000 55.850000 - 40 ao 1 C2205 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2206.gro b/package/ClayCode/data/data/UCS/CD21/C2206.gro deleted file mode 100644 index 01977bee..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2206.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2206 - 40 - 1C2206 OB11 1 0.317 0.847 0.506 - 1C2206OBO44 2 -0.155 0.225 0.507 - 1C2206OBO77 3 -0.053 0.400 0.294 - 1C2206OBT88 4 -0.097 0.125 0.294 - 1C2206 OB55 5 0.202 0.848 0.294 - 1C2206OBT66 6 0.164 0.574 0.294 - 1C2206OBO33 7 0.062 0.399 0.506 - 1C2206 OB22 8 0.106 0.673 0.507 - 1C2206 OB34 9 -0.031 0.293 0.730 - 1C2206 OB14 10 0.316 0.988 0.729 - 1C2206 OB43 11 0.229 0.342 0.706 - 1C2206OBT85 12 -0.221 0.057 0.070 - 1C2206OBT78 13 -0.052 0.259 0.071 - 1C2206OBT58 14 0.035 0.008 0.095 - 1C2206OBT67 15 0.040 0.505 0.070 - 1C2206OBT56 16 0.209 0.707 0.071 - 1C2206OBT76 17 0.296 0.457 0.095 - 1C2206 OB12 18 0.229 0.742 0.730 - 1C2206 OB23 19 0.061 0.539 0.729 - 1C2206 OB21 20 0.490 0.790 0.706 - 1C2206 ST1 21 0.336 0.840 0.668 - 1C2206 ST4 22 -0.170 0.238 0.669 - 1C2206 ST7 23 -0.072 0.407 0.132 - 1C2206 AT8 24 -0.082 0.112 0.131 - 1C2206 ST5 25 0.183 0.856 0.132 - 1C2206 AT6 26 0.179 0.561 0.131 - 1C2206 ST3 27 0.081 0.391 0.668 - 1C2206 ST2 28 0.091 0.686 0.669 - 1C2206 HO3 29 0.084 0.120 0.595 - 1C2206 HO4 30 0.181 0.230 0.205 - 1C2206 HO2 31 0.441 0.679 0.205 - 1C2206 HO1 32 0.344 0.568 0.595 - 1C2206 OHS3 33 0.101 0.122 0.499 - 1C2206 OHS4 34 0.163 0.228 0.301 - 1C2206 OH2 35 0.424 0.677 0.301 - 1C2206 OH1 36 0.362 0.570 0.499 - 1C2206 AO4 37 0.260 0.101 0.400 - 1C2206 MGO3 38 0.004 0.249 0.400 - 1C2206 AO1 39 0.265 0.698 0.400 - 1C2206 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2206.itp b/package/ClayCode/data/data/UCS/CD21/C2206.itp deleted file mode 100644 index a2904fc6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2206.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2206 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2206 OB11 1 -1.055442 16.000000 - 2 obos 1 C2206 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2206 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2206 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2206 OB55 5 -1.055442 16.000000 - 6 obts 1 C2206 OBT66 6 -1.174242 16.000000 - 7 obos 1 C2206 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2206 OB22 8 -1.055442 16.000000 - 9 ob 1 C2206 OB34 9 -1.055442 16.000000 - 10 ob 1 C2206 OB14 10 -1.055442 16.000000 - 11 ob 1 C2206 OB43 11 -1.055442 16.000000 - 12 obts 1 C2206 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2206 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2206 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2206 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2206 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2206 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2206 OB12 18 -1.055442 16.000000 - 19 ob 1 C2206 OB23 19 -1.055442 16.000000 - 20 ob 1 C2206 OB21 20 -1.055442 16.000000 - 21 st 1 C2206 ST1 21 2.100000 28.090000 - 22 st 1 C2206 ST4 22 2.100000 28.090000 - 23 st 1 C2206 ST7 23 2.100000 28.090000 - 24 at 1 C2206 AT8 24 1.575000 26.980000 - 25 st 1 C2206 ST5 25 2.100000 28.090000 - 26 at 1 C2206 AT6 26 1.575000 26.980000 - 27 st 1 C2206 ST3 27 2.100000 28.090000 - 28 st 1 C2206 ST2 28 2.100000 28.090000 - 29 ho 1 C2206 HO3 29 0.425000 1.008000 - 30 ho 1 C2206 HO4 30 0.425000 1.008000 - 31 ho 1 C2206 HO2 31 0.425000 1.008000 - 32 ho 1 C2206 HO1 32 0.425000 1.008000 - 33 ohs 1 C2206 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2206 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2206 OH2 35 -0.955440 16.000000 - 36 oh 1 C2206 OH1 36 -0.955440 16.000000 - 37 ao 1 C2206 AO4 37 1.575000 26.980000 - 38 mgo 1 C2206 MGO3 38 1.360000 24.310000 - 39 ao 1 C2206 AO1 39 1.575000 26.980000 - 40 ao 1 C2206 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2207.gro b/package/ClayCode/data/data/UCS/CD21/C2207.gro deleted file mode 100644 index fd8b4896..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2207.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2207 - 40 - 1C2207OBO11 1 0.317 0.847 0.506 - 1C2207 OB44 2 -0.155 0.225 0.507 - 1C2207 OB77 3 -0.053 0.400 0.294 - 1C2207OBT88 4 -0.097 0.125 0.294 - 1C2207OBO55 5 0.202 0.848 0.294 - 1C2207OBT66 6 0.164 0.574 0.294 - 1C2207 OB33 7 0.062 0.399 0.506 - 1C2207OBO22 8 0.106 0.673 0.507 - 1C2207 OB34 9 -0.031 0.293 0.730 - 1C2207 OB14 10 0.316 0.988 0.729 - 1C2207 OB43 11 0.229 0.342 0.706 - 1C2207OBT85 12 -0.221 0.057 0.070 - 1C2207OBT78 13 -0.052 0.259 0.071 - 1C2207OBT58 14 0.035 0.008 0.095 - 1C2207OBT67 15 0.040 0.505 0.070 - 1C2207OBT56 16 0.209 0.707 0.071 - 1C2207OBT76 17 0.296 0.457 0.095 - 1C2207 OB12 18 0.229 0.742 0.730 - 1C2207 OB23 19 0.061 0.539 0.729 - 1C2207 OB21 20 0.490 0.790 0.706 - 1C2207 ST1 21 0.336 0.840 0.668 - 1C2207 ST4 22 -0.170 0.238 0.669 - 1C2207 ST7 23 -0.072 0.407 0.132 - 1C2207 AT8 24 -0.082 0.112 0.131 - 1C2207 ST5 25 0.183 0.856 0.132 - 1C2207 AT6 26 0.179 0.561 0.131 - 1C2207 ST3 27 0.081 0.391 0.668 - 1C2207 ST2 28 0.091 0.686 0.669 - 1C2207 HO3 29 0.084 0.120 0.595 - 1C2207 HO4 30 0.181 0.230 0.205 - 1C2207 HO2 31 0.441 0.679 0.205 - 1C2207 HO1 32 0.344 0.568 0.595 - 1C2207 OH3 33 0.101 0.122 0.499 - 1C2207 OH4 34 0.163 0.228 0.301 - 1C2207 OHS2 35 0.424 0.677 0.301 - 1C2207 OHS1 36 0.362 0.570 0.499 - 1C2207 AO4 37 0.260 0.101 0.400 - 1C2207 AO3 38 0.004 0.249 0.400 - 1C2207 MGO1 39 0.265 0.698 0.400 - 1C2207 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2207.itp b/package/ClayCode/data/data/UCS/CD21/C2207.itp deleted file mode 100644 index 0989ddac..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2207.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2207 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2207 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2207 OB44 2 -1.055442 16.000000 - 3 ob 1 C2207 OB77 3 -1.055442 16.000000 - 4 obts 1 C2207 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2207 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2207 OBT66 6 -1.174242 16.000000 - 7 ob 1 C2207 OB33 7 -1.055442 16.000000 - 8 obos 1 C2207 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2207 OB34 9 -1.055442 16.000000 - 10 ob 1 C2207 OB14 10 -1.055442 16.000000 - 11 ob 1 C2207 OB43 11 -1.055442 16.000000 - 12 obts 1 C2207 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2207 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2207 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2207 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2207 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2207 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2207 OB12 18 -1.055442 16.000000 - 19 ob 1 C2207 OB23 19 -1.055442 16.000000 - 20 ob 1 C2207 OB21 20 -1.055442 16.000000 - 21 st 1 C2207 ST1 21 2.100000 28.090000 - 22 st 1 C2207 ST4 22 2.100000 28.090000 - 23 st 1 C2207 ST7 23 2.100000 28.090000 - 24 at 1 C2207 AT8 24 1.575000 26.980000 - 25 st 1 C2207 ST5 25 2.100000 28.090000 - 26 at 1 C2207 AT6 26 1.575000 26.980000 - 27 st 1 C2207 ST3 27 2.100000 28.090000 - 28 st 1 C2207 ST2 28 2.100000 28.090000 - 29 ho 1 C2207 HO3 29 0.425000 1.008000 - 30 ho 1 C2207 HO4 30 0.425000 1.008000 - 31 ho 1 C2207 HO2 31 0.425000 1.008000 - 32 ho 1 C2207 HO1 32 0.425000 1.008000 - 33 oh 1 C2207 OH3 33 -0.955440 16.000000 - 34 oh 1 C2207 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2207 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2207 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2207 AO4 37 1.575000 26.980000 - 38 ao 1 C2207 AO3 38 1.575000 26.980000 - 39 mgo 1 C2207 MGO1 39 1.360000 24.310000 - 40 ao 1 C2207 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2208.gro b/package/ClayCode/data/data/UCS/CD21/C2208.gro deleted file mode 100644 index 3ae48ebb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2208.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2208 - 40 - 1C2208OBT11 1 0.317 0.847 0.506 - 1C2208 OB44 2 -0.155 0.225 0.507 - 1C2208 OB77 3 -0.053 0.400 0.294 - 1C2208OBT88 4 -0.097 0.125 0.294 - 1C2208 OB55 5 0.202 0.848 0.294 - 1C2208 OB66 6 0.164 0.574 0.294 - 1C2208OBT33 7 0.062 0.399 0.506 - 1C2208 OB22 8 0.106 0.673 0.507 - 1C2208OBT34 9 -0.031 0.293 0.730 - 1C2208OBT14 10 0.316 0.988 0.729 - 1C2208OBT43 11 0.229 0.342 0.706 - 1C2208OBT85 12 -0.221 0.057 0.070 - 1C2208OBT78 13 -0.052 0.259 0.071 - 1C2208OBT58 14 0.035 0.008 0.095 - 1C2208 OB67 15 0.040 0.505 0.070 - 1C2208 OB56 16 0.209 0.707 0.071 - 1C2208 OB76 17 0.296 0.457 0.095 - 1C2208OBT12 18 0.229 0.742 0.730 - 1C2208OBT23 19 0.061 0.539 0.729 - 1C2208OBT21 20 0.490 0.790 0.706 - 1C2208 FET1 21 0.336 0.840 0.668 - 1C2208 ST4 22 -0.170 0.238 0.669 - 1C2208 ST7 23 -0.072 0.407 0.132 - 1C2208 AT8 24 -0.082 0.112 0.131 - 1C2208 ST5 25 0.183 0.856 0.132 - 1C2208 ST6 26 0.179 0.561 0.131 - 1C2208 FET3 27 0.081 0.391 0.668 - 1C2208 ST2 28 0.091 0.686 0.669 - 1C2208 HO3 29 0.084 0.120 0.595 - 1C2208 HO4 30 0.181 0.230 0.205 - 1C2208 HO2 31 0.441 0.679 0.205 - 1C2208 HO1 32 0.344 0.568 0.595 - 1C2208 OH3 33 0.101 0.122 0.499 - 1C2208 OH4 34 0.163 0.228 0.301 - 1C2208 OH2 35 0.424 0.677 0.301 - 1C2208 OH1 36 0.362 0.570 0.499 - 1C2208 AO4 37 0.260 0.101 0.400 - 1C2208 AO3 38 0.004 0.249 0.400 - 1C2208 AO1 39 0.265 0.698 0.400 - 1C2208 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2208.itp b/package/ClayCode/data/data/UCS/CD21/C2208.itp deleted file mode 100644 index e3ea8432..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2208.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2208 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2208 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2208 OB44 2 -1.049975 16.000000 - 3 ob 1 C2208 OB77 3 -1.049975 16.000000 - 4 obts 1 C2208 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2208 OB55 5 -1.049975 16.000000 - 6 ob 1 C2208 OB66 6 -1.049975 16.000000 - 7 obts 1 C2208 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2208 OB22 8 -1.049975 16.000000 - 9 obts 1 C2208 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2208 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2208 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2208 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2208 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2208 OBT58 14 -1.168775 16.000000 - 15 ob 1 C2208 OB67 15 -1.049975 16.000000 - 16 ob 1 C2208 OB56 16 -1.049975 16.000000 - 17 ob 1 C2208 OB76 17 -1.049975 16.000000 - 18 obts 1 C2208 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2208 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2208 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2208 FET1 21 1.575000 55.850000 - 22 st 1 C2208 ST4 22 2.100000 28.090000 - 23 st 1 C2208 ST7 23 2.100000 28.090000 - 24 at 1 C2208 AT8 24 1.575000 26.980000 - 25 st 1 C2208 ST5 25 2.100000 28.090000 - 26 st 1 C2208 ST6 26 2.100000 28.090000 - 27 fet 1 C2208 FET3 27 1.575000 55.850000 - 28 st 1 C2208 ST2 28 2.100000 28.090000 - 29 ho 1 C2208 HO3 29 0.425000 1.008000 - 30 ho 1 C2208 HO4 30 0.425000 1.008000 - 31 ho 1 C2208 HO2 31 0.425000 1.008000 - 32 ho 1 C2208 HO1 32 0.425000 1.008000 - 33 oh 1 C2208 OH3 33 -0.949975 16.000000 - 34 oh 1 C2208 OH4 34 -0.949975 16.000000 - 35 oh 1 C2208 OH2 35 -0.949975 16.000000 - 36 oh 1 C2208 OH1 36 -0.949975 16.000000 - 37 ao 1 C2208 AO4 37 1.575000 26.980000 - 38 ao 1 C2208 AO3 38 1.575000 26.980000 - 39 ao 1 C2208 AO1 39 1.575000 26.980000 - 40 ao 1 C2208 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2209.gro b/package/ClayCode/data/data/UCS/CD21/C2209.gro deleted file mode 100644 index 2fcca4d6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2209.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2209 - 40 - 1C2209OBT11 1 0.317 0.847 0.506 - 1C2209 OB44 2 -0.155 0.225 0.507 - 1C2209 OB77 3 -0.053 0.400 0.294 - 1C2209OBT88 4 -0.097 0.125 0.294 - 1C2209 OB55 5 0.202 0.848 0.294 - 1C2209OBT66 6 0.164 0.574 0.294 - 1C2209 OB33 7 0.062 0.399 0.506 - 1C2209 OB22 8 0.106 0.673 0.507 - 1C2209 OB34 9 -0.031 0.293 0.730 - 1C2209OBT14 10 0.316 0.988 0.729 - 1C2209 OB43 11 0.229 0.342 0.706 - 1C2209OBT85 12 -0.221 0.057 0.070 - 1C2209OBT78 13 -0.052 0.259 0.071 - 1C2209OBT58 14 0.035 0.008 0.095 - 1C2209OBT67 15 0.040 0.505 0.070 - 1C2209OBT56 16 0.209 0.707 0.071 - 1C2209OBT76 17 0.296 0.457 0.095 - 1C2209OBT12 18 0.229 0.742 0.730 - 1C2209 OB23 19 0.061 0.539 0.729 - 1C2209OBT21 20 0.490 0.790 0.706 - 1C2209 FET1 21 0.336 0.840 0.668 - 1C2209 ST4 22 -0.170 0.238 0.669 - 1C2209 ST7 23 -0.072 0.407 0.132 - 1C2209 AT8 24 -0.082 0.112 0.131 - 1C2209 ST5 25 0.183 0.856 0.132 - 1C2209 FET6 26 0.179 0.561 0.131 - 1C2209 ST3 27 0.081 0.391 0.668 - 1C2209 ST2 28 0.091 0.686 0.669 - 1C2209 HO3 29 0.084 0.120 0.595 - 1C2209 HO4 30 0.181 0.230 0.205 - 1C2209 HO2 31 0.441 0.679 0.205 - 1C2209 HO1 32 0.344 0.568 0.595 - 1C2209 OH3 33 0.101 0.122 0.499 - 1C2209 OH4 34 0.163 0.228 0.301 - 1C2209 OH2 35 0.424 0.677 0.301 - 1C2209 OH1 36 0.362 0.570 0.499 - 1C2209 AO4 37 0.260 0.101 0.400 - 1C2209 AO3 38 0.004 0.249 0.400 - 1C2209 AO1 39 0.265 0.698 0.400 - 1C2209 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2209.itp b/package/ClayCode/data/data/UCS/CD21/C2209.itp deleted file mode 100644 index dbf09d00..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2209.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2209 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2209 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2209 OB44 2 -1.049975 16.000000 - 3 ob 1 C2209 OB77 3 -1.049975 16.000000 - 4 obts 1 C2209 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2209 OB55 5 -1.049975 16.000000 - 6 obts 1 C2209 OBT66 6 -1.168775 16.000000 - 7 ob 1 C2209 OB33 7 -1.049975 16.000000 - 8 ob 1 C2209 OB22 8 -1.049975 16.000000 - 9 ob 1 C2209 OB34 9 -1.049975 16.000000 - 10 obts 1 C2209 OBT14 10 -1.168775 16.000000 - 11 ob 1 C2209 OB43 11 -1.049975 16.000000 - 12 obts 1 C2209 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2209 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2209 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2209 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2209 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2209 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2209 OBT12 18 -1.168775 16.000000 - 19 ob 1 C2209 OB23 19 -1.049975 16.000000 - 20 obts 1 C2209 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2209 FET1 21 1.575000 55.850000 - 22 st 1 C2209 ST4 22 2.100000 28.090000 - 23 st 1 C2209 ST7 23 2.100000 28.090000 - 24 at 1 C2209 AT8 24 1.575000 26.980000 - 25 st 1 C2209 ST5 25 2.100000 28.090000 - 26 fet 1 C2209 FET6 26 1.575000 55.850000 - 27 st 1 C2209 ST3 27 2.100000 28.090000 - 28 st 1 C2209 ST2 28 2.100000 28.090000 - 29 ho 1 C2209 HO3 29 0.425000 1.008000 - 30 ho 1 C2209 HO4 30 0.425000 1.008000 - 31 ho 1 C2209 HO2 31 0.425000 1.008000 - 32 ho 1 C2209 HO1 32 0.425000 1.008000 - 33 oh 1 C2209 OH3 33 -0.949975 16.000000 - 34 oh 1 C2209 OH4 34 -0.949975 16.000000 - 35 oh 1 C2209 OH2 35 -0.949975 16.000000 - 36 oh 1 C2209 OH1 36 -0.949975 16.000000 - 37 ao 1 C2209 AO4 37 1.575000 26.980000 - 38 ao 1 C2209 AO3 38 1.575000 26.980000 - 39 ao 1 C2209 AO1 39 1.575000 26.980000 - 40 ao 1 C2209 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2210.gro b/package/ClayCode/data/data/UCS/CD21/C2210.gro deleted file mode 100644 index bfb9f1b6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2210.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2210 - 40 - 1C2210OBT11 1 0.317 0.847 0.506 - 1C2210 OB44 2 -0.155 0.225 0.507 - 1C2210 OB77 3 -0.053 0.400 0.294 - 1C2210OBT88 4 -0.097 0.125 0.294 - 1C2210 OB55 5 0.202 0.848 0.294 - 1C2210 OB66 6 0.164 0.574 0.294 - 1C2210 OB33 7 0.062 0.399 0.506 - 1C2210 OB22 8 0.106 0.673 0.507 - 1C2210 OB34 9 -0.031 0.293 0.730 - 1C2210OBT14 10 0.316 0.988 0.729 - 1C2210 OB43 11 0.229 0.342 0.706 - 1C2210OBT85 12 -0.221 0.057 0.070 - 1C2210OBT78 13 -0.052 0.259 0.071 - 1C2210OBT58 14 0.035 0.008 0.095 - 1C2210 OB67 15 0.040 0.505 0.070 - 1C2210 OB56 16 0.209 0.707 0.071 - 1C2210 OB76 17 0.296 0.457 0.095 - 1C2210OBT12 18 0.229 0.742 0.730 - 1C2210 OB23 19 0.061 0.539 0.729 - 1C2210OBT21 20 0.490 0.790 0.706 - 1C2210 FET1 21 0.336 0.840 0.668 - 1C2210 ST4 22 -0.170 0.238 0.669 - 1C2210 ST7 23 -0.072 0.407 0.132 - 1C2210 AT8 24 -0.082 0.112 0.131 - 1C2210 ST5 25 0.183 0.856 0.132 - 1C2210 ST6 26 0.179 0.561 0.131 - 1C2210 ST3 27 0.081 0.391 0.668 - 1C2210 ST2 28 0.091 0.686 0.669 - 1C2210 HO3 29 0.084 0.120 0.595 - 1C2210 HO4 30 0.181 0.230 0.205 - 1C2210 HO2 31 0.441 0.679 0.205 - 1C2210 HO1 32 0.344 0.568 0.595 - 1C2210 OH3 33 0.101 0.122 0.499 - 1C2210 OH4 34 0.163 0.228 0.301 - 1C2210 OH2 35 0.424 0.677 0.301 - 1C2210 OH1 36 0.362 0.570 0.499 - 1C2210 AO4 37 0.260 0.101 0.400 - 1C2210 FEO3 38 0.004 0.249 0.400 - 1C2210 AO1 39 0.265 0.698 0.400 - 1C2210 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2210.itp b/package/ClayCode/data/data/UCS/CD21/C2210.itp deleted file mode 100644 index e07aa43d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2210.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2210 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2210 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2210 OB44 2 -1.049983 16.000000 - 3 ob 1 C2210 OB77 3 -1.049983 16.000000 - 4 obts 1 C2210 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2210 OB55 5 -1.049983 16.000000 - 6 ob 1 C2210 OB66 6 -1.049983 16.000000 - 7 ob 1 C2210 OB33 7 -1.049983 16.000000 - 8 ob 1 C2210 OB22 8 -1.049983 16.000000 - 9 ob 1 C2210 OB34 9 -1.049983 16.000000 - 10 obts 1 C2210 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2210 OB43 11 -1.049983 16.000000 - 12 obts 1 C2210 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2210 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2210 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2210 OB67 15 -1.049983 16.000000 - 16 ob 1 C2210 OB56 16 -1.049983 16.000000 - 17 ob 1 C2210 OB76 17 -1.049983 16.000000 - 18 obts 1 C2210 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2210 OB23 19 -1.049983 16.000000 - 20 obts 1 C2210 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2210 FET1 21 1.575000 55.850000 - 22 st 1 C2210 ST4 22 2.100000 28.090000 - 23 st 1 C2210 ST7 23 2.100000 28.090000 - 24 at 1 C2210 AT8 24 1.575000 26.980000 - 25 st 1 C2210 ST5 25 2.100000 28.090000 - 26 st 1 C2210 ST6 26 2.100000 28.090000 - 27 st 1 C2210 ST3 27 2.100000 28.090000 - 28 st 1 C2210 ST2 28 2.100000 28.090000 - 29 ho 1 C2210 HO3 29 0.425000 1.008000 - 30 ho 1 C2210 HO4 30 0.425000 1.008000 - 31 ho 1 C2210 HO2 31 0.425000 1.008000 - 32 ho 1 C2210 HO1 32 0.425000 1.008000 - 33 oh 1 C2210 OH3 33 -0.949985 16.000000 - 34 oh 1 C2210 OH4 34 -0.949985 16.000000 - 35 oh 1 C2210 OH2 35 -0.949985 16.000000 - 36 oh 1 C2210 OH1 36 -0.949985 16.000000 - 37 ao 1 C2210 AO4 37 1.575000 26.980000 - 38 feo 1 C2210 FEO3 38 1.575000 55.850000 - 39 ao 1 C2210 AO1 39 1.575000 26.980000 - 40 ao 1 C2210 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2211.gro b/package/ClayCode/data/data/UCS/CD21/C2211.gro deleted file mode 100644 index f0ed94c0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2211.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2211 - 40 - 1C2211OBT11 1 0.317 0.847 0.506 - 1C2211 OB44 2 -0.155 0.225 0.507 - 1C2211 OB77 3 -0.053 0.400 0.294 - 1C2211OBT88 4 -0.097 0.125 0.294 - 1C2211 OB55 5 0.202 0.848 0.294 - 1C2211 OB66 6 0.164 0.574 0.294 - 1C2211 OB33 7 0.062 0.399 0.506 - 1C2211 OB22 8 0.106 0.673 0.507 - 1C2211 OB34 9 -0.031 0.293 0.730 - 1C2211OBT14 10 0.316 0.988 0.729 - 1C2211 OB43 11 0.229 0.342 0.706 - 1C2211OBT85 12 -0.221 0.057 0.070 - 1C2211OBT78 13 -0.052 0.259 0.071 - 1C2211OBT58 14 0.035 0.008 0.095 - 1C2211 OB67 15 0.040 0.505 0.070 - 1C2211 OB56 16 0.209 0.707 0.071 - 1C2211 OB76 17 0.296 0.457 0.095 - 1C2211OBT12 18 0.229 0.742 0.730 - 1C2211 OB23 19 0.061 0.539 0.729 - 1C2211OBT21 20 0.490 0.790 0.706 - 1C2211 FET1 21 0.336 0.840 0.668 - 1C2211 ST4 22 -0.170 0.238 0.669 - 1C2211 ST7 23 -0.072 0.407 0.132 - 1C2211 AT8 24 -0.082 0.112 0.131 - 1C2211 ST5 25 0.183 0.856 0.132 - 1C2211 ST6 26 0.179 0.561 0.131 - 1C2211 ST3 27 0.081 0.391 0.668 - 1C2211 ST2 28 0.091 0.686 0.669 - 1C2211 HO3 29 0.084 0.120 0.595 - 1C2211 HO4 30 0.181 0.230 0.205 - 1C2211 HO2 31 0.441 0.679 0.205 - 1C2211 HO1 32 0.344 0.568 0.595 - 1C2211 OH3 33 0.101 0.122 0.499 - 1C2211 OH4 34 0.163 0.228 0.301 - 1C2211 OH2 35 0.424 0.677 0.301 - 1C2211 OH1 36 0.362 0.570 0.499 - 1C2211 AO4 37 0.260 0.101 0.400 - 1C2211 AO3 38 0.004 0.249 0.400 - 1C2211 FEO1 39 0.265 0.698 0.400 - 1C2211 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2211.itp b/package/ClayCode/data/data/UCS/CD21/C2211.itp deleted file mode 100644 index df34d589..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2211.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2211 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2211 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2211 OB44 2 -1.049983 16.000000 - 3 ob 1 C2211 OB77 3 -1.049983 16.000000 - 4 obts 1 C2211 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2211 OB55 5 -1.049983 16.000000 - 6 ob 1 C2211 OB66 6 -1.049983 16.000000 - 7 ob 1 C2211 OB33 7 -1.049983 16.000000 - 8 ob 1 C2211 OB22 8 -1.049983 16.000000 - 9 ob 1 C2211 OB34 9 -1.049983 16.000000 - 10 obts 1 C2211 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2211 OB43 11 -1.049983 16.000000 - 12 obts 1 C2211 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2211 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2211 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2211 OB67 15 -1.049983 16.000000 - 16 ob 1 C2211 OB56 16 -1.049983 16.000000 - 17 ob 1 C2211 OB76 17 -1.049983 16.000000 - 18 obts 1 C2211 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2211 OB23 19 -1.049983 16.000000 - 20 obts 1 C2211 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2211 FET1 21 1.575000 55.850000 - 22 st 1 C2211 ST4 22 2.100000 28.090000 - 23 st 1 C2211 ST7 23 2.100000 28.090000 - 24 at 1 C2211 AT8 24 1.575000 26.980000 - 25 st 1 C2211 ST5 25 2.100000 28.090000 - 26 st 1 C2211 ST6 26 2.100000 28.090000 - 27 st 1 C2211 ST3 27 2.100000 28.090000 - 28 st 1 C2211 ST2 28 2.100000 28.090000 - 29 ho 1 C2211 HO3 29 0.425000 1.008000 - 30 ho 1 C2211 HO4 30 0.425000 1.008000 - 31 ho 1 C2211 HO2 31 0.425000 1.008000 - 32 ho 1 C2211 HO1 32 0.425000 1.008000 - 33 oh 1 C2211 OH3 33 -0.949985 16.000000 - 34 oh 1 C2211 OH4 34 -0.949985 16.000000 - 35 oh 1 C2211 OH2 35 -0.949985 16.000000 - 36 oh 1 C2211 OH1 36 -0.949985 16.000000 - 37 ao 1 C2211 AO4 37 1.575000 26.980000 - 38 ao 1 C2211 AO3 38 1.575000 26.980000 - 39 feo 1 C2211 FEO1 39 1.575000 55.850000 - 40 ao 1 C2211 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2212.gro b/package/ClayCode/data/data/UCS/CD21/C2212.gro deleted file mode 100644 index 8c73b1d4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2212.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2212 - 40 - 1C2212OBT11 1 0.317 0.847 0.506 - 1C2212OBO44 2 -0.155 0.225 0.507 - 1C2212OBO77 3 -0.053 0.400 0.294 - 1C2212OBT88 4 -0.097 0.125 0.294 - 1C2212 OB55 5 0.202 0.848 0.294 - 1C2212 OB66 6 0.164 0.574 0.294 - 1C2212OBO33 7 0.062 0.399 0.506 - 1C2212 OB22 8 0.106 0.673 0.507 - 1C2212 OB34 9 -0.031 0.293 0.730 - 1C2212OBT14 10 0.316 0.988 0.729 - 1C2212 OB43 11 0.229 0.342 0.706 - 1C2212OBT85 12 -0.221 0.057 0.070 - 1C2212OBT78 13 -0.052 0.259 0.071 - 1C2212OBT58 14 0.035 0.008 0.095 - 1C2212 OB67 15 0.040 0.505 0.070 - 1C2212 OB56 16 0.209 0.707 0.071 - 1C2212 OB76 17 0.296 0.457 0.095 - 1C2212OBT12 18 0.229 0.742 0.730 - 1C2212 OB23 19 0.061 0.539 0.729 - 1C2212OBT21 20 0.490 0.790 0.706 - 1C2212 FET1 21 0.336 0.840 0.668 - 1C2212 ST4 22 -0.170 0.238 0.669 - 1C2212 ST7 23 -0.072 0.407 0.132 - 1C2212 AT8 24 -0.082 0.112 0.131 - 1C2212 ST5 25 0.183 0.856 0.132 - 1C2212 ST6 26 0.179 0.561 0.131 - 1C2212 ST3 27 0.081 0.391 0.668 - 1C2212 ST2 28 0.091 0.686 0.669 - 1C2212 HO3 29 0.084 0.120 0.595 - 1C2212 HO4 30 0.181 0.230 0.205 - 1C2212 HO2 31 0.441 0.679 0.205 - 1C2212 HO1 32 0.344 0.568 0.595 - 1C2212 OHS3 33 0.101 0.122 0.499 - 1C2212 OHS4 34 0.163 0.228 0.301 - 1C2212 OH2 35 0.424 0.677 0.301 - 1C2212 OH1 36 0.362 0.570 0.499 - 1C2212 AO4 37 0.260 0.101 0.400 - 1C2212 FE23 38 0.004 0.249 0.400 - 1C2212 AO1 39 0.265 0.698 0.400 - 1C2212 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2212.itp b/package/ClayCode/data/data/UCS/CD21/C2212.itp deleted file mode 100644 index 9a7b1181..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2212.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2212 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2212 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2212 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2212 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2212 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2212 OB55 5 -1.055442 16.000000 - 6 ob 1 C2212 OB66 6 -1.055442 16.000000 - 7 obos 1 C2212 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2212 OB22 8 -1.055442 16.000000 - 9 ob 1 C2212 OB34 9 -1.055442 16.000000 - 10 obts 1 C2212 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2212 OB43 11 -1.055442 16.000000 - 12 obts 1 C2212 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2212 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2212 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2212 OB67 15 -1.055442 16.000000 - 16 ob 1 C2212 OB56 16 -1.055442 16.000000 - 17 ob 1 C2212 OB76 17 -1.055442 16.000000 - 18 obts 1 C2212 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2212 OB23 19 -1.055442 16.000000 - 20 obts 1 C2212 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2212 FET1 21 1.575000 55.850000 - 22 st 1 C2212 ST4 22 2.100000 28.090000 - 23 st 1 C2212 ST7 23 2.100000 28.090000 - 24 at 1 C2212 AT8 24 1.575000 26.980000 - 25 st 1 C2212 ST5 25 2.100000 28.090000 - 26 st 1 C2212 ST6 26 2.100000 28.090000 - 27 st 1 C2212 ST3 27 2.100000 28.090000 - 28 st 1 C2212 ST2 28 2.100000 28.090000 - 29 ho 1 C2212 HO3 29 0.425000 1.008000 - 30 ho 1 C2212 HO4 30 0.425000 1.008000 - 31 ho 1 C2212 HO2 31 0.425000 1.008000 - 32 ho 1 C2212 HO1 32 0.425000 1.008000 - 33 ohs 1 C2212 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2212 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2212 OH2 35 -0.955440 16.000000 - 36 oh 1 C2212 OH1 36 -0.955440 16.000000 - 37 ao 1 C2212 AO4 37 1.575000 26.980000 - 38 fe2 1 C2212 FE23 38 1.360000 55.850000 - 39 ao 1 C2212 AO1 39 1.575000 26.980000 - 40 ao 1 C2212 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2213.gro b/package/ClayCode/data/data/UCS/CD21/C2213.gro deleted file mode 100644 index 300b7eef..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2213.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2213 - 40 - 1C2213OBT11 1 0.317 0.847 0.506 - 1C2213 OB44 2 -0.155 0.225 0.507 - 1C2213 OB77 3 -0.053 0.400 0.294 - 1C2213OBT88 4 -0.097 0.125 0.294 - 1C2213OBO55 5 0.202 0.848 0.294 - 1C2213OBO66 6 0.164 0.574 0.294 - 1C2213 OB33 7 0.062 0.399 0.506 - 1C2213OBO22 8 0.106 0.673 0.507 - 1C2213 OB34 9 -0.031 0.293 0.730 - 1C2213OBT14 10 0.316 0.988 0.729 - 1C2213 OB43 11 0.229 0.342 0.706 - 1C2213OBT85 12 -0.221 0.057 0.070 - 1C2213OBT78 13 -0.052 0.259 0.071 - 1C2213OBT58 14 0.035 0.008 0.095 - 1C2213 OB67 15 0.040 0.505 0.070 - 1C2213 OB56 16 0.209 0.707 0.071 - 1C2213 OB76 17 0.296 0.457 0.095 - 1C2213OBT12 18 0.229 0.742 0.730 - 1C2213 OB23 19 0.061 0.539 0.729 - 1C2213OBT21 20 0.490 0.790 0.706 - 1C2213 FET1 21 0.336 0.840 0.668 - 1C2213 ST4 22 -0.170 0.238 0.669 - 1C2213 ST7 23 -0.072 0.407 0.132 - 1C2213 AT8 24 -0.082 0.112 0.131 - 1C2213 ST5 25 0.183 0.856 0.132 - 1C2213 ST6 26 0.179 0.561 0.131 - 1C2213 ST3 27 0.081 0.391 0.668 - 1C2213 ST2 28 0.091 0.686 0.669 - 1C2213 HO3 29 0.084 0.120 0.595 - 1C2213 HO4 30 0.181 0.230 0.205 - 1C2213 HO2 31 0.441 0.679 0.205 - 1C2213 HO1 32 0.344 0.568 0.595 - 1C2213 OH3 33 0.101 0.122 0.499 - 1C2213 OH4 34 0.163 0.228 0.301 - 1C2213 OHS2 35 0.424 0.677 0.301 - 1C2213 OHS1 36 0.362 0.570 0.499 - 1C2213 AO4 37 0.260 0.101 0.400 - 1C2213 AO3 38 0.004 0.249 0.400 - 1C2213 FE21 39 0.265 0.698 0.400 - 1C2213 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2213.itp b/package/ClayCode/data/data/UCS/CD21/C2213.itp deleted file mode 100644 index 2b73f6f3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2213.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2213 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2213 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2213 OB44 2 -1.055442 16.000000 - 3 ob 1 C2213 OB77 3 -1.055442 16.000000 - 4 obts 1 C2213 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2213 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2213 OBO66 6 -1.186242 16.000000 - 7 ob 1 C2213 OB33 7 -1.055442 16.000000 - 8 obos 1 C2213 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2213 OB34 9 -1.055442 16.000000 - 10 obts 1 C2213 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2213 OB43 11 -1.055442 16.000000 - 12 obts 1 C2213 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2213 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2213 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2213 OB67 15 -1.055442 16.000000 - 16 ob 1 C2213 OB56 16 -1.055442 16.000000 - 17 ob 1 C2213 OB76 17 -1.055442 16.000000 - 18 obts 1 C2213 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2213 OB23 19 -1.055442 16.000000 - 20 obts 1 C2213 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2213 FET1 21 1.575000 55.850000 - 22 st 1 C2213 ST4 22 2.100000 28.090000 - 23 st 1 C2213 ST7 23 2.100000 28.090000 - 24 at 1 C2213 AT8 24 1.575000 26.980000 - 25 st 1 C2213 ST5 25 2.100000 28.090000 - 26 st 1 C2213 ST6 26 2.100000 28.090000 - 27 st 1 C2213 ST3 27 2.100000 28.090000 - 28 st 1 C2213 ST2 28 2.100000 28.090000 - 29 ho 1 C2213 HO3 29 0.425000 1.008000 - 30 ho 1 C2213 HO4 30 0.425000 1.008000 - 31 ho 1 C2213 HO2 31 0.425000 1.008000 - 32 ho 1 C2213 HO1 32 0.425000 1.008000 - 33 oh 1 C2213 OH3 33 -0.955440 16.000000 - 34 oh 1 C2213 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2213 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2213 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2213 AO4 37 1.575000 26.980000 - 38 ao 1 C2213 AO3 38 1.575000 26.980000 - 39 fe2 1 C2213 FE21 39 1.360000 55.850000 - 40 ao 1 C2213 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2214.gro b/package/ClayCode/data/data/UCS/CD21/C2214.gro deleted file mode 100644 index ba4e3293..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2214.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2214 - 40 - 1C2214OBT11 1 0.317 0.847 0.506 - 1C2214OBO44 2 -0.155 0.225 0.507 - 1C2214OBO77 3 -0.053 0.400 0.294 - 1C2214OBT88 4 -0.097 0.125 0.294 - 1C2214 OB55 5 0.202 0.848 0.294 - 1C2214 OB66 6 0.164 0.574 0.294 - 1C2214OBO33 7 0.062 0.399 0.506 - 1C2214 OB22 8 0.106 0.673 0.507 - 1C2214 OB34 9 -0.031 0.293 0.730 - 1C2214OBT14 10 0.316 0.988 0.729 - 1C2214 OB43 11 0.229 0.342 0.706 - 1C2214OBT85 12 -0.221 0.057 0.070 - 1C2214OBT78 13 -0.052 0.259 0.071 - 1C2214OBT58 14 0.035 0.008 0.095 - 1C2214 OB67 15 0.040 0.505 0.070 - 1C2214 OB56 16 0.209 0.707 0.071 - 1C2214 OB76 17 0.296 0.457 0.095 - 1C2214OBT12 18 0.229 0.742 0.730 - 1C2214 OB23 19 0.061 0.539 0.729 - 1C2214OBT21 20 0.490 0.790 0.706 - 1C2214 FET1 21 0.336 0.840 0.668 - 1C2214 ST4 22 -0.170 0.238 0.669 - 1C2214 ST7 23 -0.072 0.407 0.132 - 1C2214 AT8 24 -0.082 0.112 0.131 - 1C2214 ST5 25 0.183 0.856 0.132 - 1C2214 ST6 26 0.179 0.561 0.131 - 1C2214 ST3 27 0.081 0.391 0.668 - 1C2214 ST2 28 0.091 0.686 0.669 - 1C2214 HO3 29 0.084 0.120 0.595 - 1C2214 HO4 30 0.181 0.230 0.205 - 1C2214 HO2 31 0.441 0.679 0.205 - 1C2214 HO1 32 0.344 0.568 0.595 - 1C2214 OHS3 33 0.101 0.122 0.499 - 1C2214 OHS4 34 0.163 0.228 0.301 - 1C2214 OH2 35 0.424 0.677 0.301 - 1C2214 OH1 36 0.362 0.570 0.499 - 1C2214 AO4 37 0.260 0.101 0.400 - 1C2214 MGO3 38 0.004 0.249 0.400 - 1C2214 AO1 39 0.265 0.698 0.400 - 1C2214 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2214.itp b/package/ClayCode/data/data/UCS/CD21/C2214.itp deleted file mode 100644 index 23a54bdb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2214.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2214 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2214 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2214 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2214 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2214 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2214 OB55 5 -1.055442 16.000000 - 6 ob 1 C2214 OB66 6 -1.055442 16.000000 - 7 obos 1 C2214 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2214 OB22 8 -1.055442 16.000000 - 9 ob 1 C2214 OB34 9 -1.055442 16.000000 - 10 obts 1 C2214 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2214 OB43 11 -1.055442 16.000000 - 12 obts 1 C2214 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2214 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2214 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2214 OB67 15 -1.055442 16.000000 - 16 ob 1 C2214 OB56 16 -1.055442 16.000000 - 17 ob 1 C2214 OB76 17 -1.055442 16.000000 - 18 obts 1 C2214 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2214 OB23 19 -1.055442 16.000000 - 20 obts 1 C2214 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2214 FET1 21 1.575000 55.850000 - 22 st 1 C2214 ST4 22 2.100000 28.090000 - 23 st 1 C2214 ST7 23 2.100000 28.090000 - 24 at 1 C2214 AT8 24 1.575000 26.980000 - 25 st 1 C2214 ST5 25 2.100000 28.090000 - 26 st 1 C2214 ST6 26 2.100000 28.090000 - 27 st 1 C2214 ST3 27 2.100000 28.090000 - 28 st 1 C2214 ST2 28 2.100000 28.090000 - 29 ho 1 C2214 HO3 29 0.425000 1.008000 - 30 ho 1 C2214 HO4 30 0.425000 1.008000 - 31 ho 1 C2214 HO2 31 0.425000 1.008000 - 32 ho 1 C2214 HO1 32 0.425000 1.008000 - 33 ohs 1 C2214 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2214 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2214 OH2 35 -0.955440 16.000000 - 36 oh 1 C2214 OH1 36 -0.955440 16.000000 - 37 ao 1 C2214 AO4 37 1.575000 26.980000 - 38 mgo 1 C2214 MGO3 38 1.360000 24.310000 - 39 ao 1 C2214 AO1 39 1.575000 26.980000 - 40 ao 1 C2214 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2215.gro b/package/ClayCode/data/data/UCS/CD21/C2215.gro deleted file mode 100644 index 94f33774..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2215.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2215 - 40 - 1C2215OBT11 1 0.317 0.847 0.506 - 1C2215 OB44 2 -0.155 0.225 0.507 - 1C2215 OB77 3 -0.053 0.400 0.294 - 1C2215OBT88 4 -0.097 0.125 0.294 - 1C2215OBO55 5 0.202 0.848 0.294 - 1C2215OBO66 6 0.164 0.574 0.294 - 1C2215 OB33 7 0.062 0.399 0.506 - 1C2215OBO22 8 0.106 0.673 0.507 - 1C2215 OB34 9 -0.031 0.293 0.730 - 1C2215OBT14 10 0.316 0.988 0.729 - 1C2215 OB43 11 0.229 0.342 0.706 - 1C2215OBT85 12 -0.221 0.057 0.070 - 1C2215OBT78 13 -0.052 0.259 0.071 - 1C2215OBT58 14 0.035 0.008 0.095 - 1C2215 OB67 15 0.040 0.505 0.070 - 1C2215 OB56 16 0.209 0.707 0.071 - 1C2215 OB76 17 0.296 0.457 0.095 - 1C2215OBT12 18 0.229 0.742 0.730 - 1C2215 OB23 19 0.061 0.539 0.729 - 1C2215OBT21 20 0.490 0.790 0.706 - 1C2215 FET1 21 0.336 0.840 0.668 - 1C2215 ST4 22 -0.170 0.238 0.669 - 1C2215 ST7 23 -0.072 0.407 0.132 - 1C2215 AT8 24 -0.082 0.112 0.131 - 1C2215 ST5 25 0.183 0.856 0.132 - 1C2215 ST6 26 0.179 0.561 0.131 - 1C2215 ST3 27 0.081 0.391 0.668 - 1C2215 ST2 28 0.091 0.686 0.669 - 1C2215 HO3 29 0.084 0.120 0.595 - 1C2215 HO4 30 0.181 0.230 0.205 - 1C2215 HO2 31 0.441 0.679 0.205 - 1C2215 HO1 32 0.344 0.568 0.595 - 1C2215 OH3 33 0.101 0.122 0.499 - 1C2215 OH4 34 0.163 0.228 0.301 - 1C2215 OHS2 35 0.424 0.677 0.301 - 1C2215 OHS1 36 0.362 0.570 0.499 - 1C2215 AO4 37 0.260 0.101 0.400 - 1C2215 AO3 38 0.004 0.249 0.400 - 1C2215 MGO1 39 0.265 0.698 0.400 - 1C2215 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2215.itp b/package/ClayCode/data/data/UCS/CD21/C2215.itp deleted file mode 100644 index a1ed0e4d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2215.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2215 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2215 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2215 OB44 2 -1.055442 16.000000 - 3 ob 1 C2215 OB77 3 -1.055442 16.000000 - 4 obts 1 C2215 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2215 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2215 OBO66 6 -1.186242 16.000000 - 7 ob 1 C2215 OB33 7 -1.055442 16.000000 - 8 obos 1 C2215 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2215 OB34 9 -1.055442 16.000000 - 10 obts 1 C2215 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2215 OB43 11 -1.055442 16.000000 - 12 obts 1 C2215 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2215 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2215 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2215 OB67 15 -1.055442 16.000000 - 16 ob 1 C2215 OB56 16 -1.055442 16.000000 - 17 ob 1 C2215 OB76 17 -1.055442 16.000000 - 18 obts 1 C2215 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2215 OB23 19 -1.055442 16.000000 - 20 obts 1 C2215 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2215 FET1 21 1.575000 55.850000 - 22 st 1 C2215 ST4 22 2.100000 28.090000 - 23 st 1 C2215 ST7 23 2.100000 28.090000 - 24 at 1 C2215 AT8 24 1.575000 26.980000 - 25 st 1 C2215 ST5 25 2.100000 28.090000 - 26 st 1 C2215 ST6 26 2.100000 28.090000 - 27 st 1 C2215 ST3 27 2.100000 28.090000 - 28 st 1 C2215 ST2 28 2.100000 28.090000 - 29 ho 1 C2215 HO3 29 0.425000 1.008000 - 30 ho 1 C2215 HO4 30 0.425000 1.008000 - 31 ho 1 C2215 HO2 31 0.425000 1.008000 - 32 ho 1 C2215 HO1 32 0.425000 1.008000 - 33 oh 1 C2215 OH3 33 -0.955440 16.000000 - 34 oh 1 C2215 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2215 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2215 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2215 AO4 37 1.575000 26.980000 - 38 ao 1 C2215 AO3 38 1.575000 26.980000 - 39 mgo 1 C2215 MGO1 39 1.360000 24.310000 - 40 ao 1 C2215 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2216.gro b/package/ClayCode/data/data/UCS/CD21/C2216.gro deleted file mode 100644 index f7f56634..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2216.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2216 - 40 - 1C2216 OB11 1 0.317 0.847 0.506 - 1C2216 OB44 2 -0.155 0.225 0.507 - 1C2216 OB77 3 -0.053 0.400 0.294 - 1C2216OBT88 4 -0.097 0.125 0.294 - 1C2216 OB55 5 0.202 0.848 0.294 - 1C2216OBT66 6 0.164 0.574 0.294 - 1C2216OBT33 7 0.062 0.399 0.506 - 1C2216 OB22 8 0.106 0.673 0.507 - 1C2216OBT34 9 -0.031 0.293 0.730 - 1C2216 OB14 10 0.316 0.988 0.729 - 1C2216OBT43 11 0.229 0.342 0.706 - 1C2216OBT85 12 -0.221 0.057 0.070 - 1C2216OBT78 13 -0.052 0.259 0.071 - 1C2216OBT58 14 0.035 0.008 0.095 - 1C2216OBT67 15 0.040 0.505 0.070 - 1C2216OBT56 16 0.209 0.707 0.071 - 1C2216OBT76 17 0.296 0.457 0.095 - 1C2216 OB12 18 0.229 0.742 0.730 - 1C2216OBT23 19 0.061 0.539 0.729 - 1C2216 OB21 20 0.490 0.790 0.706 - 1C2216 ST1 21 0.336 0.840 0.668 - 1C2216 ST4 22 -0.170 0.238 0.669 - 1C2216 ST7 23 -0.072 0.407 0.132 - 1C2216 AT8 24 -0.082 0.112 0.131 - 1C2216 ST5 25 0.183 0.856 0.132 - 1C2216 FET6 26 0.179 0.561 0.131 - 1C2216 FET3 27 0.081 0.391 0.668 - 1C2216 ST2 28 0.091 0.686 0.669 - 1C2216 HO3 29 0.084 0.120 0.595 - 1C2216 HO4 30 0.181 0.230 0.205 - 1C2216 HO2 31 0.441 0.679 0.205 - 1C2216 HO1 32 0.344 0.568 0.595 - 1C2216 OH3 33 0.101 0.122 0.499 - 1C2216 OH4 34 0.163 0.228 0.301 - 1C2216 OH2 35 0.424 0.677 0.301 - 1C2216 OH1 36 0.362 0.570 0.499 - 1C2216 AO4 37 0.260 0.101 0.400 - 1C2216 AO3 38 0.004 0.249 0.400 - 1C2216 AO1 39 0.265 0.698 0.400 - 1C2216 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2216.itp b/package/ClayCode/data/data/UCS/CD21/C2216.itp deleted file mode 100644 index 042fe4a9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2216.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2216 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2216 OB11 1 -1.049975 16.000000 - 2 ob 1 C2216 OB44 2 -1.049975 16.000000 - 3 ob 1 C2216 OB77 3 -1.049975 16.000000 - 4 obts 1 C2216 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2216 OB55 5 -1.049975 16.000000 - 6 obts 1 C2216 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2216 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2216 OB22 8 -1.049975 16.000000 - 9 obts 1 C2216 OBT34 9 -1.168775 16.000000 - 10 ob 1 C2216 OB14 10 -1.049975 16.000000 - 11 obts 1 C2216 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2216 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2216 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2216 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2216 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2216 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2216 OBT76 17 -1.168775 16.000000 - 18 ob 1 C2216 OB12 18 -1.049975 16.000000 - 19 obts 1 C2216 OBT23 19 -1.168775 16.000000 - 20 ob 1 C2216 OB21 20 -1.049975 16.000000 - 21 st 1 C2216 ST1 21 2.100000 28.090000 - 22 st 1 C2216 ST4 22 2.100000 28.090000 - 23 st 1 C2216 ST7 23 2.100000 28.090000 - 24 at 1 C2216 AT8 24 1.575000 26.980000 - 25 st 1 C2216 ST5 25 2.100000 28.090000 - 26 fet 1 C2216 FET6 26 1.575000 55.850000 - 27 fet 1 C2216 FET3 27 1.575000 55.850000 - 28 st 1 C2216 ST2 28 2.100000 28.090000 - 29 ho 1 C2216 HO3 29 0.425000 1.008000 - 30 ho 1 C2216 HO4 30 0.425000 1.008000 - 31 ho 1 C2216 HO2 31 0.425000 1.008000 - 32 ho 1 C2216 HO1 32 0.425000 1.008000 - 33 oh 1 C2216 OH3 33 -0.949975 16.000000 - 34 oh 1 C2216 OH4 34 -0.949975 16.000000 - 35 oh 1 C2216 OH2 35 -0.949975 16.000000 - 36 oh 1 C2216 OH1 36 -0.949975 16.000000 - 37 ao 1 C2216 AO4 37 1.575000 26.980000 - 38 ao 1 C2216 AO3 38 1.575000 26.980000 - 39 ao 1 C2216 AO1 39 1.575000 26.980000 - 40 ao 1 C2216 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2217.gro b/package/ClayCode/data/data/UCS/CD21/C2217.gro deleted file mode 100644 index 2c563a8a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2217.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2217 - 40 - 1C2217 OB11 1 0.317 0.847 0.506 - 1C2217 OB44 2 -0.155 0.225 0.507 - 1C2217 OB77 3 -0.053 0.400 0.294 - 1C2217OBT88 4 -0.097 0.125 0.294 - 1C2217 OB55 5 0.202 0.848 0.294 - 1C2217 OB66 6 0.164 0.574 0.294 - 1C2217OBT33 7 0.062 0.399 0.506 - 1C2217 OB22 8 0.106 0.673 0.507 - 1C2217OBT34 9 -0.031 0.293 0.730 - 1C2217 OB14 10 0.316 0.988 0.729 - 1C2217OBT43 11 0.229 0.342 0.706 - 1C2217OBT85 12 -0.221 0.057 0.070 - 1C2217OBT78 13 -0.052 0.259 0.071 - 1C2217OBT58 14 0.035 0.008 0.095 - 1C2217 OB67 15 0.040 0.505 0.070 - 1C2217 OB56 16 0.209 0.707 0.071 - 1C2217 OB76 17 0.296 0.457 0.095 - 1C2217 OB12 18 0.229 0.742 0.730 - 1C2217OBT23 19 0.061 0.539 0.729 - 1C2217 OB21 20 0.490 0.790 0.706 - 1C2217 ST1 21 0.336 0.840 0.668 - 1C2217 ST4 22 -0.170 0.238 0.669 - 1C2217 ST7 23 -0.072 0.407 0.132 - 1C2217 AT8 24 -0.082 0.112 0.131 - 1C2217 ST5 25 0.183 0.856 0.132 - 1C2217 ST6 26 0.179 0.561 0.131 - 1C2217 FET3 27 0.081 0.391 0.668 - 1C2217 ST2 28 0.091 0.686 0.669 - 1C2217 HO3 29 0.084 0.120 0.595 - 1C2217 HO4 30 0.181 0.230 0.205 - 1C2217 HO2 31 0.441 0.679 0.205 - 1C2217 HO1 32 0.344 0.568 0.595 - 1C2217 OH3 33 0.101 0.122 0.499 - 1C2217 OH4 34 0.163 0.228 0.301 - 1C2217 OH2 35 0.424 0.677 0.301 - 1C2217 OH1 36 0.362 0.570 0.499 - 1C2217 AO4 37 0.260 0.101 0.400 - 1C2217 FEO3 38 0.004 0.249 0.400 - 1C2217 AO1 39 0.265 0.698 0.400 - 1C2217 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2217.itp b/package/ClayCode/data/data/UCS/CD21/C2217.itp deleted file mode 100644 index 511afbd8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2217.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2217 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2217 OB11 1 -1.049983 16.000000 - 2 ob 1 C2217 OB44 2 -1.049983 16.000000 - 3 ob 1 C2217 OB77 3 -1.049983 16.000000 - 4 obts 1 C2217 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2217 OB55 5 -1.049983 16.000000 - 6 ob 1 C2217 OB66 6 -1.049983 16.000000 - 7 obts 1 C2217 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2217 OB22 8 -1.049983 16.000000 - 9 obts 1 C2217 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2217 OB14 10 -1.049983 16.000000 - 11 obts 1 C2217 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2217 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2217 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2217 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2217 OB67 15 -1.049983 16.000000 - 16 ob 1 C2217 OB56 16 -1.049983 16.000000 - 17 ob 1 C2217 OB76 17 -1.049983 16.000000 - 18 ob 1 C2217 OB12 18 -1.049983 16.000000 - 19 obts 1 C2217 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2217 OB21 20 -1.049983 16.000000 - 21 st 1 C2217 ST1 21 2.100000 28.090000 - 22 st 1 C2217 ST4 22 2.100000 28.090000 - 23 st 1 C2217 ST7 23 2.100000 28.090000 - 24 at 1 C2217 AT8 24 1.575000 26.980000 - 25 st 1 C2217 ST5 25 2.100000 28.090000 - 26 st 1 C2217 ST6 26 2.100000 28.090000 - 27 fet 1 C2217 FET3 27 1.575000 55.850000 - 28 st 1 C2217 ST2 28 2.100000 28.090000 - 29 ho 1 C2217 HO3 29 0.425000 1.008000 - 30 ho 1 C2217 HO4 30 0.425000 1.008000 - 31 ho 1 C2217 HO2 31 0.425000 1.008000 - 32 ho 1 C2217 HO1 32 0.425000 1.008000 - 33 oh 1 C2217 OH3 33 -0.949985 16.000000 - 34 oh 1 C2217 OH4 34 -0.949985 16.000000 - 35 oh 1 C2217 OH2 35 -0.949985 16.000000 - 36 oh 1 C2217 OH1 36 -0.949985 16.000000 - 37 ao 1 C2217 AO4 37 1.575000 26.980000 - 38 feo 1 C2217 FEO3 38 1.575000 55.850000 - 39 ao 1 C2217 AO1 39 1.575000 26.980000 - 40 ao 1 C2217 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2218.gro b/package/ClayCode/data/data/UCS/CD21/C2218.gro deleted file mode 100644 index 0f8a91f2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2218.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2218 - 40 - 1C2218 OB11 1 0.317 0.847 0.506 - 1C2218 OB44 2 -0.155 0.225 0.507 - 1C2218 OB77 3 -0.053 0.400 0.294 - 1C2218OBT88 4 -0.097 0.125 0.294 - 1C2218 OB55 5 0.202 0.848 0.294 - 1C2218 OB66 6 0.164 0.574 0.294 - 1C2218OBT33 7 0.062 0.399 0.506 - 1C2218 OB22 8 0.106 0.673 0.507 - 1C2218OBT34 9 -0.031 0.293 0.730 - 1C2218 OB14 10 0.316 0.988 0.729 - 1C2218OBT43 11 0.229 0.342 0.706 - 1C2218OBT85 12 -0.221 0.057 0.070 - 1C2218OBT78 13 -0.052 0.259 0.071 - 1C2218OBT58 14 0.035 0.008 0.095 - 1C2218 OB67 15 0.040 0.505 0.070 - 1C2218 OB56 16 0.209 0.707 0.071 - 1C2218 OB76 17 0.296 0.457 0.095 - 1C2218 OB12 18 0.229 0.742 0.730 - 1C2218OBT23 19 0.061 0.539 0.729 - 1C2218 OB21 20 0.490 0.790 0.706 - 1C2218 ST1 21 0.336 0.840 0.668 - 1C2218 ST4 22 -0.170 0.238 0.669 - 1C2218 ST7 23 -0.072 0.407 0.132 - 1C2218 AT8 24 -0.082 0.112 0.131 - 1C2218 ST5 25 0.183 0.856 0.132 - 1C2218 ST6 26 0.179 0.561 0.131 - 1C2218 FET3 27 0.081 0.391 0.668 - 1C2218 ST2 28 0.091 0.686 0.669 - 1C2218 HO3 29 0.084 0.120 0.595 - 1C2218 HO4 30 0.181 0.230 0.205 - 1C2218 HO2 31 0.441 0.679 0.205 - 1C2218 HO1 32 0.344 0.568 0.595 - 1C2218 OH3 33 0.101 0.122 0.499 - 1C2218 OH4 34 0.163 0.228 0.301 - 1C2218 OH2 35 0.424 0.677 0.301 - 1C2218 OH1 36 0.362 0.570 0.499 - 1C2218 AO4 37 0.260 0.101 0.400 - 1C2218 AO3 38 0.004 0.249 0.400 - 1C2218 FEO1 39 0.265 0.698 0.400 - 1C2218 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2218.itp b/package/ClayCode/data/data/UCS/CD21/C2218.itp deleted file mode 100644 index fc3ceb10..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2218.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2218 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2218 OB11 1 -1.049983 16.000000 - 2 ob 1 C2218 OB44 2 -1.049983 16.000000 - 3 ob 1 C2218 OB77 3 -1.049983 16.000000 - 4 obts 1 C2218 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2218 OB55 5 -1.049983 16.000000 - 6 ob 1 C2218 OB66 6 -1.049983 16.000000 - 7 obts 1 C2218 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2218 OB22 8 -1.049983 16.000000 - 9 obts 1 C2218 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2218 OB14 10 -1.049983 16.000000 - 11 obts 1 C2218 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2218 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2218 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2218 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2218 OB67 15 -1.049983 16.000000 - 16 ob 1 C2218 OB56 16 -1.049983 16.000000 - 17 ob 1 C2218 OB76 17 -1.049983 16.000000 - 18 ob 1 C2218 OB12 18 -1.049983 16.000000 - 19 obts 1 C2218 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2218 OB21 20 -1.049983 16.000000 - 21 st 1 C2218 ST1 21 2.100000 28.090000 - 22 st 1 C2218 ST4 22 2.100000 28.090000 - 23 st 1 C2218 ST7 23 2.100000 28.090000 - 24 at 1 C2218 AT8 24 1.575000 26.980000 - 25 st 1 C2218 ST5 25 2.100000 28.090000 - 26 st 1 C2218 ST6 26 2.100000 28.090000 - 27 fet 1 C2218 FET3 27 1.575000 55.850000 - 28 st 1 C2218 ST2 28 2.100000 28.090000 - 29 ho 1 C2218 HO3 29 0.425000 1.008000 - 30 ho 1 C2218 HO4 30 0.425000 1.008000 - 31 ho 1 C2218 HO2 31 0.425000 1.008000 - 32 ho 1 C2218 HO1 32 0.425000 1.008000 - 33 oh 1 C2218 OH3 33 -0.949985 16.000000 - 34 oh 1 C2218 OH4 34 -0.949985 16.000000 - 35 oh 1 C2218 OH2 35 -0.949985 16.000000 - 36 oh 1 C2218 OH1 36 -0.949985 16.000000 - 37 ao 1 C2218 AO4 37 1.575000 26.980000 - 38 ao 1 C2218 AO3 38 1.575000 26.980000 - 39 feo 1 C2218 FEO1 39 1.575000 55.850000 - 40 ao 1 C2218 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2219.gro b/package/ClayCode/data/data/UCS/CD21/C2219.gro deleted file mode 100644 index 02b771c0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2219.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2219 - 40 - 1C2219 OB11 1 0.317 0.847 0.506 - 1C2219OBO44 2 -0.155 0.225 0.507 - 1C2219OBO77 3 -0.053 0.400 0.294 - 1C2219OBT88 4 -0.097 0.125 0.294 - 1C2219 OB55 5 0.202 0.848 0.294 - 1C2219 OB66 6 0.164 0.574 0.294 - 1C2219OBT33 7 0.062 0.399 0.506 - 1C2219 OB22 8 0.106 0.673 0.507 - 1C2219OBT34 9 -0.031 0.293 0.730 - 1C2219 OB14 10 0.316 0.988 0.729 - 1C2219OBT43 11 0.229 0.342 0.706 - 1C2219OBT85 12 -0.221 0.057 0.070 - 1C2219OBT78 13 -0.052 0.259 0.071 - 1C2219OBT58 14 0.035 0.008 0.095 - 1C2219 OB67 15 0.040 0.505 0.070 - 1C2219 OB56 16 0.209 0.707 0.071 - 1C2219 OB76 17 0.296 0.457 0.095 - 1C2219 OB12 18 0.229 0.742 0.730 - 1C2219OBT23 19 0.061 0.539 0.729 - 1C2219 OB21 20 0.490 0.790 0.706 - 1C2219 ST1 21 0.336 0.840 0.668 - 1C2219 ST4 22 -0.170 0.238 0.669 - 1C2219 ST7 23 -0.072 0.407 0.132 - 1C2219 AT8 24 -0.082 0.112 0.131 - 1C2219 ST5 25 0.183 0.856 0.132 - 1C2219 ST6 26 0.179 0.561 0.131 - 1C2219 FET3 27 0.081 0.391 0.668 - 1C2219 ST2 28 0.091 0.686 0.669 - 1C2219 HO3 29 0.084 0.120 0.595 - 1C2219 HO4 30 0.181 0.230 0.205 - 1C2219 HO2 31 0.441 0.679 0.205 - 1C2219 HO1 32 0.344 0.568 0.595 - 1C2219 OHS3 33 0.101 0.122 0.499 - 1C2219 OHS4 34 0.163 0.228 0.301 - 1C2219 OH2 35 0.424 0.677 0.301 - 1C2219 OH1 36 0.362 0.570 0.499 - 1C2219 AO4 37 0.260 0.101 0.400 - 1C2219 FE23 38 0.004 0.249 0.400 - 1C2219 AO1 39 0.265 0.698 0.400 - 1C2219 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2219.itp b/package/ClayCode/data/data/UCS/CD21/C2219.itp deleted file mode 100644 index 52c32828..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2219.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2219 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2219 OB11 1 -1.060892 16.000000 - 2 obos 1 C2219 OBO44 2 -1.191692 16.000000 - 3 obos 1 C2219 OBO77 3 -1.191692 16.000000 - 4 obts 1 C2219 OBT88 4 -1.179692 16.000000 - 5 ob 1 C2219 OB55 5 -1.060892 16.000000 - 6 ob 1 C2219 OB66 6 -1.060892 16.000000 - 7 obts 1 C2219 OBT33 7 -1.179692 16.000000 - 8 ob 1 C2219 OB22 8 -1.060892 16.000000 - 9 obts 1 C2219 OBT34 9 -1.179692 16.000000 - 10 ob 1 C2219 OB14 10 -1.060892 16.000000 - 11 obts 1 C2219 OBT43 11 -1.179692 16.000000 - 12 obts 1 C2219 OBT85 12 -1.179692 16.000000 - 13 obts 1 C2219 OBT78 13 -1.179692 16.000000 - 14 obts 1 C2219 OBT58 14 -1.179692 16.000000 - 15 ob 1 C2219 OB67 15 -1.060892 16.000000 - 16 ob 1 C2219 OB56 16 -1.060892 16.000000 - 17 ob 1 C2219 OB76 17 -1.060892 16.000000 - 18 ob 1 C2219 OB12 18 -1.060892 16.000000 - 19 obts 1 C2219 OBT23 19 -1.179692 16.000000 - 20 ob 1 C2219 OB21 20 -1.060892 16.000000 - 21 st 1 C2219 ST1 21 2.100000 28.090000 - 22 st 1 C2219 ST4 22 2.100000 28.090000 - 23 st 1 C2219 ST7 23 2.100000 28.090000 - 24 at 1 C2219 AT8 24 1.575000 26.980000 - 25 st 1 C2219 ST5 25 2.100000 28.090000 - 26 st 1 C2219 ST6 26 2.100000 28.090000 - 27 fet 1 C2219 FET3 27 1.575000 55.850000 - 28 st 1 C2219 ST2 28 2.100000 28.090000 - 29 ho 1 C2219 HO3 29 0.425000 1.008000 - 30 ho 1 C2219 HO4 30 0.425000 1.008000 - 31 ho 1 C2219 HO2 31 0.425000 1.008000 - 32 ho 1 C2219 HO1 32 0.425000 1.008000 - 33 ohs 1 C2219 OHS3 33 -1.091690 16.000000 - 34 ohs 1 C2219 OHS4 34 -1.091690 16.000000 - 35 oh 1 C2219 OH2 35 -0.960890 16.000000 - 36 oh 1 C2219 OH1 36 -0.960890 16.000000 - 37 ao 1 C2219 AO4 37 1.575000 26.980000 - 38 fe2 1 C2219 FE23 38 1.360000 55.850000 - 39 ao 1 C2219 AO1 39 1.575000 26.980000 - 40 ao 1 C2219 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2220.gro b/package/ClayCode/data/data/UCS/CD21/C2220.gro deleted file mode 100644 index d306ae62..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2220.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2220 - 40 - 1C2220OBO11 1 0.317 0.847 0.506 - 1C2220 OB44 2 -0.155 0.225 0.507 - 1C2220 OB77 3 -0.053 0.400 0.294 - 1C2220OBT88 4 -0.097 0.125 0.294 - 1C2220OBO55 5 0.202 0.848 0.294 - 1C2220OBO66 6 0.164 0.574 0.294 - 1C2220OBT33 7 0.062 0.399 0.506 - 1C2220OBO22 8 0.106 0.673 0.507 - 1C2220OBT34 9 -0.031 0.293 0.730 - 1C2220 OB14 10 0.316 0.988 0.729 - 1C2220OBT43 11 0.229 0.342 0.706 - 1C2220OBT85 12 -0.221 0.057 0.070 - 1C2220OBT78 13 -0.052 0.259 0.071 - 1C2220OBT58 14 0.035 0.008 0.095 - 1C2220 OB67 15 0.040 0.505 0.070 - 1C2220 OB56 16 0.209 0.707 0.071 - 1C2220 OB76 17 0.296 0.457 0.095 - 1C2220 OB12 18 0.229 0.742 0.730 - 1C2220OBT23 19 0.061 0.539 0.729 - 1C2220 OB21 20 0.490 0.790 0.706 - 1C2220 ST1 21 0.336 0.840 0.668 - 1C2220 ST4 22 -0.170 0.238 0.669 - 1C2220 ST7 23 -0.072 0.407 0.132 - 1C2220 AT8 24 -0.082 0.112 0.131 - 1C2220 ST5 25 0.183 0.856 0.132 - 1C2220 ST6 26 0.179 0.561 0.131 - 1C2220 FET3 27 0.081 0.391 0.668 - 1C2220 ST2 28 0.091 0.686 0.669 - 1C2220 HO3 29 0.084 0.120 0.595 - 1C2220 HO4 30 0.181 0.230 0.205 - 1C2220 HO2 31 0.441 0.679 0.205 - 1C2220 HO1 32 0.344 0.568 0.595 - 1C2220 OH3 33 0.101 0.122 0.499 - 1C2220 OH4 34 0.163 0.228 0.301 - 1C2220 OHS2 35 0.424 0.677 0.301 - 1C2220 OHS1 36 0.362 0.570 0.499 - 1C2220 AO4 37 0.260 0.101 0.400 - 1C2220 AO3 38 0.004 0.249 0.400 - 1C2220 FE21 39 0.265 0.698 0.400 - 1C2220 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2220.itp b/package/ClayCode/data/data/UCS/CD21/C2220.itp deleted file mode 100644 index 38955d1e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2220.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2220 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2220 OBO11 1 -1.180792 16.000000 - 2 ob 1 C2220 OB44 2 -1.049992 16.000000 - 3 ob 1 C2220 OB77 3 -1.049992 16.000000 - 4 obts 1 C2220 OBT88 4 -1.168792 16.000000 - 5 obos 1 C2220 OBO55 5 -1.180792 16.000000 - 6 obos 1 C2220 OBO66 6 -1.180792 16.000000 - 7 obts 1 C2220 OBT33 7 -1.168792 16.000000 - 8 obos 1 C2220 OBO22 8 -1.180792 16.000000 - 9 obts 1 C2220 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2220 OB14 10 -1.049992 16.000000 - 11 obts 1 C2220 OBT43 11 -1.168792 16.000000 - 12 obts 1 C2220 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2220 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2220 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2220 OB67 15 -1.049992 16.000000 - 16 ob 1 C2220 OB56 16 -1.049992 16.000000 - 17 ob 1 C2220 OB76 17 -1.049992 16.000000 - 18 ob 1 C2220 OB12 18 -1.049992 16.000000 - 19 obts 1 C2220 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2220 OB21 20 -1.049992 16.000000 - 21 st 1 C2220 ST1 21 2.100000 28.090000 - 22 st 1 C2220 ST4 22 2.100000 28.090000 - 23 st 1 C2220 ST7 23 2.100000 28.090000 - 24 at 1 C2220 AT8 24 1.575000 26.980000 - 25 st 1 C2220 ST5 25 2.100000 28.090000 - 26 st 1 C2220 ST6 26 2.100000 28.090000 - 27 fet 1 C2220 FET3 27 1.575000 55.850000 - 28 st 1 C2220 ST2 28 2.100000 28.090000 - 29 ho 1 C2220 HO3 29 0.425000 1.008000 - 30 ho 1 C2220 HO4 30 0.425000 1.008000 - 31 ho 1 C2220 HO2 31 0.425000 1.008000 - 32 ho 1 C2220 HO1 32 0.425000 1.008000 - 33 oh 1 C2220 OH3 33 -0.949990 16.000000 - 34 oh 1 C2220 OH4 34 -0.949990 16.000000 - 35 ohs 1 C2220 OHS2 35 -1.080790 16.000000 - 36 ohs 1 C2220 OHS1 36 -1.080790 16.000000 - 37 ao 1 C2220 AO4 37 1.575000 26.980000 - 38 ao 1 C2220 AO3 38 1.575000 26.980000 - 39 fe2 1 C2220 FE21 39 1.360000 55.850000 - 40 ao 1 C2220 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2221.gro b/package/ClayCode/data/data/UCS/CD21/C2221.gro deleted file mode 100644 index f226331c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2221.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2221 - 40 - 1C2221 OB11 1 0.317 0.847 0.506 - 1C2221OBO44 2 -0.155 0.225 0.507 - 1C2221OBO77 3 -0.053 0.400 0.294 - 1C2221OBT88 4 -0.097 0.125 0.294 - 1C2221 OB55 5 0.202 0.848 0.294 - 1C2221 OB66 6 0.164 0.574 0.294 - 1C2221OBT33 7 0.062 0.399 0.506 - 1C2221 OB22 8 0.106 0.673 0.507 - 1C2221OBT34 9 -0.031 0.293 0.730 - 1C2221 OB14 10 0.316 0.988 0.729 - 1C2221OBT43 11 0.229 0.342 0.706 - 1C2221OBT85 12 -0.221 0.057 0.070 - 1C2221OBT78 13 -0.052 0.259 0.071 - 1C2221OBT58 14 0.035 0.008 0.095 - 1C2221 OB67 15 0.040 0.505 0.070 - 1C2221 OB56 16 0.209 0.707 0.071 - 1C2221 OB76 17 0.296 0.457 0.095 - 1C2221 OB12 18 0.229 0.742 0.730 - 1C2221OBT23 19 0.061 0.539 0.729 - 1C2221 OB21 20 0.490 0.790 0.706 - 1C2221 ST1 21 0.336 0.840 0.668 - 1C2221 ST4 22 -0.170 0.238 0.669 - 1C2221 ST7 23 -0.072 0.407 0.132 - 1C2221 AT8 24 -0.082 0.112 0.131 - 1C2221 ST5 25 0.183 0.856 0.132 - 1C2221 ST6 26 0.179 0.561 0.131 - 1C2221 FET3 27 0.081 0.391 0.668 - 1C2221 ST2 28 0.091 0.686 0.669 - 1C2221 HO3 29 0.084 0.120 0.595 - 1C2221 HO4 30 0.181 0.230 0.205 - 1C2221 HO2 31 0.441 0.679 0.205 - 1C2221 HO1 32 0.344 0.568 0.595 - 1C2221 OHS3 33 0.101 0.122 0.499 - 1C2221 OHS4 34 0.163 0.228 0.301 - 1C2221 OH2 35 0.424 0.677 0.301 - 1C2221 OH1 36 0.362 0.570 0.499 - 1C2221 AO4 37 0.260 0.101 0.400 - 1C2221 MGO3 38 0.004 0.249 0.400 - 1C2221 AO1 39 0.265 0.698 0.400 - 1C2221 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2221.itp b/package/ClayCode/data/data/UCS/CD21/C2221.itp deleted file mode 100644 index d601a9b2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2221.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2221 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2221 OB11 1 -1.060892 16.000000 - 2 obos 1 C2221 OBO44 2 -1.191692 16.000000 - 3 obos 1 C2221 OBO77 3 -1.191692 16.000000 - 4 obts 1 C2221 OBT88 4 -1.179692 16.000000 - 5 ob 1 C2221 OB55 5 -1.060892 16.000000 - 6 ob 1 C2221 OB66 6 -1.060892 16.000000 - 7 obts 1 C2221 OBT33 7 -1.179692 16.000000 - 8 ob 1 C2221 OB22 8 -1.060892 16.000000 - 9 obts 1 C2221 OBT34 9 -1.179692 16.000000 - 10 ob 1 C2221 OB14 10 -1.060892 16.000000 - 11 obts 1 C2221 OBT43 11 -1.179692 16.000000 - 12 obts 1 C2221 OBT85 12 -1.179692 16.000000 - 13 obts 1 C2221 OBT78 13 -1.179692 16.000000 - 14 obts 1 C2221 OBT58 14 -1.179692 16.000000 - 15 ob 1 C2221 OB67 15 -1.060892 16.000000 - 16 ob 1 C2221 OB56 16 -1.060892 16.000000 - 17 ob 1 C2221 OB76 17 -1.060892 16.000000 - 18 ob 1 C2221 OB12 18 -1.060892 16.000000 - 19 obts 1 C2221 OBT23 19 -1.179692 16.000000 - 20 ob 1 C2221 OB21 20 -1.060892 16.000000 - 21 st 1 C2221 ST1 21 2.100000 28.090000 - 22 st 1 C2221 ST4 22 2.100000 28.090000 - 23 st 1 C2221 ST7 23 2.100000 28.090000 - 24 at 1 C2221 AT8 24 1.575000 26.980000 - 25 st 1 C2221 ST5 25 2.100000 28.090000 - 26 st 1 C2221 ST6 26 2.100000 28.090000 - 27 fet 1 C2221 FET3 27 1.575000 55.850000 - 28 st 1 C2221 ST2 28 2.100000 28.090000 - 29 ho 1 C2221 HO3 29 0.425000 1.008000 - 30 ho 1 C2221 HO4 30 0.425000 1.008000 - 31 ho 1 C2221 HO2 31 0.425000 1.008000 - 32 ho 1 C2221 HO1 32 0.425000 1.008000 - 33 ohs 1 C2221 OHS3 33 -1.091690 16.000000 - 34 ohs 1 C2221 OHS4 34 -1.091690 16.000000 - 35 oh 1 C2221 OH2 35 -0.960890 16.000000 - 36 oh 1 C2221 OH1 36 -0.960890 16.000000 - 37 ao 1 C2221 AO4 37 1.575000 26.980000 - 38 mgo 1 C2221 MGO3 38 1.360000 24.310000 - 39 ao 1 C2221 AO1 39 1.575000 26.980000 - 40 ao 1 C2221 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2222.gro b/package/ClayCode/data/data/UCS/CD21/C2222.gro deleted file mode 100644 index b0b9b2e6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2222.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2222 - 40 - 1C2222OBO11 1 0.317 0.847 0.506 - 1C2222 OB44 2 -0.155 0.225 0.507 - 1C2222 OB77 3 -0.053 0.400 0.294 - 1C2222OBT88 4 -0.097 0.125 0.294 - 1C2222OBO55 5 0.202 0.848 0.294 - 1C2222OBO66 6 0.164 0.574 0.294 - 1C2222OBT33 7 0.062 0.399 0.506 - 1C2222OBO22 8 0.106 0.673 0.507 - 1C2222OBT34 9 -0.031 0.293 0.730 - 1C2222 OB14 10 0.316 0.988 0.729 - 1C2222OBT43 11 0.229 0.342 0.706 - 1C2222OBT85 12 -0.221 0.057 0.070 - 1C2222OBT78 13 -0.052 0.259 0.071 - 1C2222OBT58 14 0.035 0.008 0.095 - 1C2222 OB67 15 0.040 0.505 0.070 - 1C2222 OB56 16 0.209 0.707 0.071 - 1C2222 OB76 17 0.296 0.457 0.095 - 1C2222 OB12 18 0.229 0.742 0.730 - 1C2222OBT23 19 0.061 0.539 0.729 - 1C2222 OB21 20 0.490 0.790 0.706 - 1C2222 ST1 21 0.336 0.840 0.668 - 1C2222 ST4 22 -0.170 0.238 0.669 - 1C2222 ST7 23 -0.072 0.407 0.132 - 1C2222 AT8 24 -0.082 0.112 0.131 - 1C2222 ST5 25 0.183 0.856 0.132 - 1C2222 ST6 26 0.179 0.561 0.131 - 1C2222 FET3 27 0.081 0.391 0.668 - 1C2222 ST2 28 0.091 0.686 0.669 - 1C2222 HO3 29 0.084 0.120 0.595 - 1C2222 HO4 30 0.181 0.230 0.205 - 1C2222 HO2 31 0.441 0.679 0.205 - 1C2222 HO1 32 0.344 0.568 0.595 - 1C2222 OH3 33 0.101 0.122 0.499 - 1C2222 OH4 34 0.163 0.228 0.301 - 1C2222 OHS2 35 0.424 0.677 0.301 - 1C2222 OHS1 36 0.362 0.570 0.499 - 1C2222 AO4 37 0.260 0.101 0.400 - 1C2222 AO3 38 0.004 0.249 0.400 - 1C2222 MGO1 39 0.265 0.698 0.400 - 1C2222 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2222.itp b/package/ClayCode/data/data/UCS/CD21/C2222.itp deleted file mode 100644 index 7797a24a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2222.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2222 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2222 OBO11 1 -1.180792 16.000000 - 2 ob 1 C2222 OB44 2 -1.049992 16.000000 - 3 ob 1 C2222 OB77 3 -1.049992 16.000000 - 4 obts 1 C2222 OBT88 4 -1.168792 16.000000 - 5 obos 1 C2222 OBO55 5 -1.180792 16.000000 - 6 obos 1 C2222 OBO66 6 -1.180792 16.000000 - 7 obts 1 C2222 OBT33 7 -1.168792 16.000000 - 8 obos 1 C2222 OBO22 8 -1.180792 16.000000 - 9 obts 1 C2222 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2222 OB14 10 -1.049992 16.000000 - 11 obts 1 C2222 OBT43 11 -1.168792 16.000000 - 12 obts 1 C2222 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2222 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2222 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2222 OB67 15 -1.049992 16.000000 - 16 ob 1 C2222 OB56 16 -1.049992 16.000000 - 17 ob 1 C2222 OB76 17 -1.049992 16.000000 - 18 ob 1 C2222 OB12 18 -1.049992 16.000000 - 19 obts 1 C2222 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2222 OB21 20 -1.049992 16.000000 - 21 st 1 C2222 ST1 21 2.100000 28.090000 - 22 st 1 C2222 ST4 22 2.100000 28.090000 - 23 st 1 C2222 ST7 23 2.100000 28.090000 - 24 at 1 C2222 AT8 24 1.575000 26.980000 - 25 st 1 C2222 ST5 25 2.100000 28.090000 - 26 st 1 C2222 ST6 26 2.100000 28.090000 - 27 fet 1 C2222 FET3 27 1.575000 55.850000 - 28 st 1 C2222 ST2 28 2.100000 28.090000 - 29 ho 1 C2222 HO3 29 0.425000 1.008000 - 30 ho 1 C2222 HO4 30 0.425000 1.008000 - 31 ho 1 C2222 HO2 31 0.425000 1.008000 - 32 ho 1 C2222 HO1 32 0.425000 1.008000 - 33 oh 1 C2222 OH3 33 -0.949990 16.000000 - 34 oh 1 C2222 OH4 34 -0.949990 16.000000 - 35 ohs 1 C2222 OHS2 35 -1.080790 16.000000 - 36 ohs 1 C2222 OHS1 36 -1.080790 16.000000 - 37 ao 1 C2222 AO4 37 1.575000 26.980000 - 38 ao 1 C2222 AO3 38 1.575000 26.980000 - 39 mgo 1 C2222 MGO1 39 1.360000 24.310000 - 40 ao 1 C2222 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2223.gro b/package/ClayCode/data/data/UCS/CD21/C2223.gro deleted file mode 100644 index 74461350..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2223.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2223 - 40 - 1C2223 OB11 1 0.317 0.847 0.506 - 1C2223 OB44 2 -0.155 0.225 0.507 - 1C2223 OB77 3 -0.053 0.400 0.294 - 1C2223OBT88 4 -0.097 0.125 0.294 - 1C2223 OB55 5 0.202 0.848 0.294 - 1C2223OBT66 6 0.164 0.574 0.294 - 1C2223 OB33 7 0.062 0.399 0.506 - 1C2223 OB22 8 0.106 0.673 0.507 - 1C2223 OB34 9 -0.031 0.293 0.730 - 1C2223 OB14 10 0.316 0.988 0.729 - 1C2223 OB43 11 0.229 0.342 0.706 - 1C2223OBT85 12 -0.221 0.057 0.070 - 1C2223OBT78 13 -0.052 0.259 0.071 - 1C2223OBT58 14 0.035 0.008 0.095 - 1C2223OBT67 15 0.040 0.505 0.070 - 1C2223OBT56 16 0.209 0.707 0.071 - 1C2223OBT76 17 0.296 0.457 0.095 - 1C2223 OB12 18 0.229 0.742 0.730 - 1C2223 OB23 19 0.061 0.539 0.729 - 1C2223 OB21 20 0.490 0.790 0.706 - 1C2223 ST1 21 0.336 0.840 0.668 - 1C2223 ST4 22 -0.170 0.238 0.669 - 1C2223 ST7 23 -0.072 0.407 0.132 - 1C2223 AT8 24 -0.082 0.112 0.131 - 1C2223 ST5 25 0.183 0.856 0.132 - 1C2223 FET6 26 0.179 0.561 0.131 - 1C2223 ST3 27 0.081 0.391 0.668 - 1C2223 ST2 28 0.091 0.686 0.669 - 1C2223 HO3 29 0.084 0.120 0.595 - 1C2223 HO4 30 0.181 0.230 0.205 - 1C2223 HO2 31 0.441 0.679 0.205 - 1C2223 HO1 32 0.344 0.568 0.595 - 1C2223 OH3 33 0.101 0.122 0.499 - 1C2223 OH4 34 0.163 0.228 0.301 - 1C2223 OH2 35 0.424 0.677 0.301 - 1C2223 OH1 36 0.362 0.570 0.499 - 1C2223 AO4 37 0.260 0.101 0.400 - 1C2223 FEO3 38 0.004 0.249 0.400 - 1C2223 AO1 39 0.265 0.698 0.400 - 1C2223 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2223.itp b/package/ClayCode/data/data/UCS/CD21/C2223.itp deleted file mode 100644 index cd6ba984..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2223.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2223 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2223 OB11 1 -1.049983 16.000000 - 2 ob 1 C2223 OB44 2 -1.049983 16.000000 - 3 ob 1 C2223 OB77 3 -1.049983 16.000000 - 4 obts 1 C2223 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2223 OB55 5 -1.049983 16.000000 - 6 obts 1 C2223 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2223 OB33 7 -1.049983 16.000000 - 8 ob 1 C2223 OB22 8 -1.049983 16.000000 - 9 ob 1 C2223 OB34 9 -1.049983 16.000000 - 10 ob 1 C2223 OB14 10 -1.049983 16.000000 - 11 ob 1 C2223 OB43 11 -1.049983 16.000000 - 12 obts 1 C2223 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2223 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2223 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2223 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2223 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2223 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2223 OB12 18 -1.049983 16.000000 - 19 ob 1 C2223 OB23 19 -1.049983 16.000000 - 20 ob 1 C2223 OB21 20 -1.049983 16.000000 - 21 st 1 C2223 ST1 21 2.100000 28.090000 - 22 st 1 C2223 ST4 22 2.100000 28.090000 - 23 st 1 C2223 ST7 23 2.100000 28.090000 - 24 at 1 C2223 AT8 24 1.575000 26.980000 - 25 st 1 C2223 ST5 25 2.100000 28.090000 - 26 fet 1 C2223 FET6 26 1.575000 55.850000 - 27 st 1 C2223 ST3 27 2.100000 28.090000 - 28 st 1 C2223 ST2 28 2.100000 28.090000 - 29 ho 1 C2223 HO3 29 0.425000 1.008000 - 30 ho 1 C2223 HO4 30 0.425000 1.008000 - 31 ho 1 C2223 HO2 31 0.425000 1.008000 - 32 ho 1 C2223 HO1 32 0.425000 1.008000 - 33 oh 1 C2223 OH3 33 -0.949985 16.000000 - 34 oh 1 C2223 OH4 34 -0.949985 16.000000 - 35 oh 1 C2223 OH2 35 -0.949985 16.000000 - 36 oh 1 C2223 OH1 36 -0.949985 16.000000 - 37 ao 1 C2223 AO4 37 1.575000 26.980000 - 38 feo 1 C2223 FEO3 38 1.575000 55.850000 - 39 ao 1 C2223 AO1 39 1.575000 26.980000 - 40 ao 1 C2223 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2224.gro b/package/ClayCode/data/data/UCS/CD21/C2224.gro deleted file mode 100644 index 5346085a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2224.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2224 - 40 - 1C2224 OB11 1 0.317 0.847 0.506 - 1C2224 OB44 2 -0.155 0.225 0.507 - 1C2224 OB77 3 -0.053 0.400 0.294 - 1C2224OBT88 4 -0.097 0.125 0.294 - 1C2224 OB55 5 0.202 0.848 0.294 - 1C2224OBT66 6 0.164 0.574 0.294 - 1C2224 OB33 7 0.062 0.399 0.506 - 1C2224 OB22 8 0.106 0.673 0.507 - 1C2224 OB34 9 -0.031 0.293 0.730 - 1C2224 OB14 10 0.316 0.988 0.729 - 1C2224 OB43 11 0.229 0.342 0.706 - 1C2224OBT85 12 -0.221 0.057 0.070 - 1C2224OBT78 13 -0.052 0.259 0.071 - 1C2224OBT58 14 0.035 0.008 0.095 - 1C2224OBT67 15 0.040 0.505 0.070 - 1C2224OBT56 16 0.209 0.707 0.071 - 1C2224OBT76 17 0.296 0.457 0.095 - 1C2224 OB12 18 0.229 0.742 0.730 - 1C2224 OB23 19 0.061 0.539 0.729 - 1C2224 OB21 20 0.490 0.790 0.706 - 1C2224 ST1 21 0.336 0.840 0.668 - 1C2224 ST4 22 -0.170 0.238 0.669 - 1C2224 ST7 23 -0.072 0.407 0.132 - 1C2224 AT8 24 -0.082 0.112 0.131 - 1C2224 ST5 25 0.183 0.856 0.132 - 1C2224 FET6 26 0.179 0.561 0.131 - 1C2224 ST3 27 0.081 0.391 0.668 - 1C2224 ST2 28 0.091 0.686 0.669 - 1C2224 HO3 29 0.084 0.120 0.595 - 1C2224 HO4 30 0.181 0.230 0.205 - 1C2224 HO2 31 0.441 0.679 0.205 - 1C2224 HO1 32 0.344 0.568 0.595 - 1C2224 OH3 33 0.101 0.122 0.499 - 1C2224 OH4 34 0.163 0.228 0.301 - 1C2224 OH2 35 0.424 0.677 0.301 - 1C2224 OH1 36 0.362 0.570 0.499 - 1C2224 AO4 37 0.260 0.101 0.400 - 1C2224 AO3 38 0.004 0.249 0.400 - 1C2224 FEO1 39 0.265 0.698 0.400 - 1C2224 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2224.itp b/package/ClayCode/data/data/UCS/CD21/C2224.itp deleted file mode 100644 index 85b8a387..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2224.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2224 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2224 OB11 1 -1.049983 16.000000 - 2 ob 1 C2224 OB44 2 -1.049983 16.000000 - 3 ob 1 C2224 OB77 3 -1.049983 16.000000 - 4 obts 1 C2224 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2224 OB55 5 -1.049983 16.000000 - 6 obts 1 C2224 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2224 OB33 7 -1.049983 16.000000 - 8 ob 1 C2224 OB22 8 -1.049983 16.000000 - 9 ob 1 C2224 OB34 9 -1.049983 16.000000 - 10 ob 1 C2224 OB14 10 -1.049983 16.000000 - 11 ob 1 C2224 OB43 11 -1.049983 16.000000 - 12 obts 1 C2224 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2224 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2224 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2224 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2224 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2224 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2224 OB12 18 -1.049983 16.000000 - 19 ob 1 C2224 OB23 19 -1.049983 16.000000 - 20 ob 1 C2224 OB21 20 -1.049983 16.000000 - 21 st 1 C2224 ST1 21 2.100000 28.090000 - 22 st 1 C2224 ST4 22 2.100000 28.090000 - 23 st 1 C2224 ST7 23 2.100000 28.090000 - 24 at 1 C2224 AT8 24 1.575000 26.980000 - 25 st 1 C2224 ST5 25 2.100000 28.090000 - 26 fet 1 C2224 FET6 26 1.575000 55.850000 - 27 st 1 C2224 ST3 27 2.100000 28.090000 - 28 st 1 C2224 ST2 28 2.100000 28.090000 - 29 ho 1 C2224 HO3 29 0.425000 1.008000 - 30 ho 1 C2224 HO4 30 0.425000 1.008000 - 31 ho 1 C2224 HO2 31 0.425000 1.008000 - 32 ho 1 C2224 HO1 32 0.425000 1.008000 - 33 oh 1 C2224 OH3 33 -0.949985 16.000000 - 34 oh 1 C2224 OH4 34 -0.949985 16.000000 - 35 oh 1 C2224 OH2 35 -0.949985 16.000000 - 36 oh 1 C2224 OH1 36 -0.949985 16.000000 - 37 ao 1 C2224 AO4 37 1.575000 26.980000 - 38 ao 1 C2224 AO3 38 1.575000 26.980000 - 39 feo 1 C2224 FEO1 39 1.575000 55.850000 - 40 ao 1 C2224 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2225.gro b/package/ClayCode/data/data/UCS/CD21/C2225.gro deleted file mode 100644 index b7e44061..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2225.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2225 - 40 - 1C2225 OB11 1 0.317 0.847 0.506 - 1C2225OBO44 2 -0.155 0.225 0.507 - 1C2225OBO77 3 -0.053 0.400 0.294 - 1C2225OBT88 4 -0.097 0.125 0.294 - 1C2225 OB55 5 0.202 0.848 0.294 - 1C2225OBT66 6 0.164 0.574 0.294 - 1C2225OBO33 7 0.062 0.399 0.506 - 1C2225 OB22 8 0.106 0.673 0.507 - 1C2225 OB34 9 -0.031 0.293 0.730 - 1C2225 OB14 10 0.316 0.988 0.729 - 1C2225 OB43 11 0.229 0.342 0.706 - 1C2225OBT85 12 -0.221 0.057 0.070 - 1C2225OBT78 13 -0.052 0.259 0.071 - 1C2225OBT58 14 0.035 0.008 0.095 - 1C2225OBT67 15 0.040 0.505 0.070 - 1C2225OBT56 16 0.209 0.707 0.071 - 1C2225OBT76 17 0.296 0.457 0.095 - 1C2225 OB12 18 0.229 0.742 0.730 - 1C2225 OB23 19 0.061 0.539 0.729 - 1C2225 OB21 20 0.490 0.790 0.706 - 1C2225 ST1 21 0.336 0.840 0.668 - 1C2225 ST4 22 -0.170 0.238 0.669 - 1C2225 ST7 23 -0.072 0.407 0.132 - 1C2225 AT8 24 -0.082 0.112 0.131 - 1C2225 ST5 25 0.183 0.856 0.132 - 1C2225 FET6 26 0.179 0.561 0.131 - 1C2225 ST3 27 0.081 0.391 0.668 - 1C2225 ST2 28 0.091 0.686 0.669 - 1C2225 HO3 29 0.084 0.120 0.595 - 1C2225 HO4 30 0.181 0.230 0.205 - 1C2225 HO2 31 0.441 0.679 0.205 - 1C2225 HO1 32 0.344 0.568 0.595 - 1C2225 OHS3 33 0.101 0.122 0.499 - 1C2225 OHS4 34 0.163 0.228 0.301 - 1C2225 OH2 35 0.424 0.677 0.301 - 1C2225 OH1 36 0.362 0.570 0.499 - 1C2225 AO4 37 0.260 0.101 0.400 - 1C2225 FE23 38 0.004 0.249 0.400 - 1C2225 AO1 39 0.265 0.698 0.400 - 1C2225 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2225.itp b/package/ClayCode/data/data/UCS/CD21/C2225.itp deleted file mode 100644 index 036e502f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2225.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2225 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2225 OB11 1 -1.055442 16.000000 - 2 obos 1 C2225 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2225 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2225 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2225 OB55 5 -1.055442 16.000000 - 6 obts 1 C2225 OBT66 6 -1.174242 16.000000 - 7 obos 1 C2225 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2225 OB22 8 -1.055442 16.000000 - 9 ob 1 C2225 OB34 9 -1.055442 16.000000 - 10 ob 1 C2225 OB14 10 -1.055442 16.000000 - 11 ob 1 C2225 OB43 11 -1.055442 16.000000 - 12 obts 1 C2225 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2225 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2225 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2225 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2225 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2225 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2225 OB12 18 -1.055442 16.000000 - 19 ob 1 C2225 OB23 19 -1.055442 16.000000 - 20 ob 1 C2225 OB21 20 -1.055442 16.000000 - 21 st 1 C2225 ST1 21 2.100000 28.090000 - 22 st 1 C2225 ST4 22 2.100000 28.090000 - 23 st 1 C2225 ST7 23 2.100000 28.090000 - 24 at 1 C2225 AT8 24 1.575000 26.980000 - 25 st 1 C2225 ST5 25 2.100000 28.090000 - 26 fet 1 C2225 FET6 26 1.575000 55.850000 - 27 st 1 C2225 ST3 27 2.100000 28.090000 - 28 st 1 C2225 ST2 28 2.100000 28.090000 - 29 ho 1 C2225 HO3 29 0.425000 1.008000 - 30 ho 1 C2225 HO4 30 0.425000 1.008000 - 31 ho 1 C2225 HO2 31 0.425000 1.008000 - 32 ho 1 C2225 HO1 32 0.425000 1.008000 - 33 ohs 1 C2225 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2225 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2225 OH2 35 -0.955440 16.000000 - 36 oh 1 C2225 OH1 36 -0.955440 16.000000 - 37 ao 1 C2225 AO4 37 1.575000 26.980000 - 38 fe2 1 C2225 FE23 38 1.360000 55.850000 - 39 ao 1 C2225 AO1 39 1.575000 26.980000 - 40 ao 1 C2225 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2226.gro b/package/ClayCode/data/data/UCS/CD21/C2226.gro deleted file mode 100644 index 0e58a231..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2226.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2226 - 40 - 1C2226OBO11 1 0.317 0.847 0.506 - 1C2226 OB44 2 -0.155 0.225 0.507 - 1C2226 OB77 3 -0.053 0.400 0.294 - 1C2226OBT88 4 -0.097 0.125 0.294 - 1C2226OBO55 5 0.202 0.848 0.294 - 1C2226OBT66 6 0.164 0.574 0.294 - 1C2226 OB33 7 0.062 0.399 0.506 - 1C2226OBO22 8 0.106 0.673 0.507 - 1C2226 OB34 9 -0.031 0.293 0.730 - 1C2226 OB14 10 0.316 0.988 0.729 - 1C2226 OB43 11 0.229 0.342 0.706 - 1C2226OBT85 12 -0.221 0.057 0.070 - 1C2226OBT78 13 -0.052 0.259 0.071 - 1C2226OBT58 14 0.035 0.008 0.095 - 1C2226OBT67 15 0.040 0.505 0.070 - 1C2226OBT56 16 0.209 0.707 0.071 - 1C2226OBT76 17 0.296 0.457 0.095 - 1C2226 OB12 18 0.229 0.742 0.730 - 1C2226 OB23 19 0.061 0.539 0.729 - 1C2226 OB21 20 0.490 0.790 0.706 - 1C2226 ST1 21 0.336 0.840 0.668 - 1C2226 ST4 22 -0.170 0.238 0.669 - 1C2226 ST7 23 -0.072 0.407 0.132 - 1C2226 AT8 24 -0.082 0.112 0.131 - 1C2226 ST5 25 0.183 0.856 0.132 - 1C2226 FET6 26 0.179 0.561 0.131 - 1C2226 ST3 27 0.081 0.391 0.668 - 1C2226 ST2 28 0.091 0.686 0.669 - 1C2226 HO3 29 0.084 0.120 0.595 - 1C2226 HO4 30 0.181 0.230 0.205 - 1C2226 HO2 31 0.441 0.679 0.205 - 1C2226 HO1 32 0.344 0.568 0.595 - 1C2226 OH3 33 0.101 0.122 0.499 - 1C2226 OH4 34 0.163 0.228 0.301 - 1C2226 OHS2 35 0.424 0.677 0.301 - 1C2226 OHS1 36 0.362 0.570 0.499 - 1C2226 AO4 37 0.260 0.101 0.400 - 1C2226 AO3 38 0.004 0.249 0.400 - 1C2226 FE21 39 0.265 0.698 0.400 - 1C2226 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2226.itp b/package/ClayCode/data/data/UCS/CD21/C2226.itp deleted file mode 100644 index edf7f69d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2226.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2226 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2226 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2226 OB44 2 -1.055442 16.000000 - 3 ob 1 C2226 OB77 3 -1.055442 16.000000 - 4 obts 1 C2226 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2226 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2226 OBT66 6 -1.174242 16.000000 - 7 ob 1 C2226 OB33 7 -1.055442 16.000000 - 8 obos 1 C2226 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2226 OB34 9 -1.055442 16.000000 - 10 ob 1 C2226 OB14 10 -1.055442 16.000000 - 11 ob 1 C2226 OB43 11 -1.055442 16.000000 - 12 obts 1 C2226 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2226 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2226 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2226 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2226 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2226 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2226 OB12 18 -1.055442 16.000000 - 19 ob 1 C2226 OB23 19 -1.055442 16.000000 - 20 ob 1 C2226 OB21 20 -1.055442 16.000000 - 21 st 1 C2226 ST1 21 2.100000 28.090000 - 22 st 1 C2226 ST4 22 2.100000 28.090000 - 23 st 1 C2226 ST7 23 2.100000 28.090000 - 24 at 1 C2226 AT8 24 1.575000 26.980000 - 25 st 1 C2226 ST5 25 2.100000 28.090000 - 26 fet 1 C2226 FET6 26 1.575000 55.850000 - 27 st 1 C2226 ST3 27 2.100000 28.090000 - 28 st 1 C2226 ST2 28 2.100000 28.090000 - 29 ho 1 C2226 HO3 29 0.425000 1.008000 - 30 ho 1 C2226 HO4 30 0.425000 1.008000 - 31 ho 1 C2226 HO2 31 0.425000 1.008000 - 32 ho 1 C2226 HO1 32 0.425000 1.008000 - 33 oh 1 C2226 OH3 33 -0.955440 16.000000 - 34 oh 1 C2226 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2226 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2226 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2226 AO4 37 1.575000 26.980000 - 38 ao 1 C2226 AO3 38 1.575000 26.980000 - 39 fe2 1 C2226 FE21 39 1.360000 55.850000 - 40 ao 1 C2226 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2227.gro b/package/ClayCode/data/data/UCS/CD21/C2227.gro deleted file mode 100644 index b3f74679..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2227.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2227 - 40 - 1C2227 OB11 1 0.317 0.847 0.506 - 1C2227OBO44 2 -0.155 0.225 0.507 - 1C2227OBO77 3 -0.053 0.400 0.294 - 1C2227OBT88 4 -0.097 0.125 0.294 - 1C2227 OB55 5 0.202 0.848 0.294 - 1C2227OBT66 6 0.164 0.574 0.294 - 1C2227OBO33 7 0.062 0.399 0.506 - 1C2227 OB22 8 0.106 0.673 0.507 - 1C2227 OB34 9 -0.031 0.293 0.730 - 1C2227 OB14 10 0.316 0.988 0.729 - 1C2227 OB43 11 0.229 0.342 0.706 - 1C2227OBT85 12 -0.221 0.057 0.070 - 1C2227OBT78 13 -0.052 0.259 0.071 - 1C2227OBT58 14 0.035 0.008 0.095 - 1C2227OBT67 15 0.040 0.505 0.070 - 1C2227OBT56 16 0.209 0.707 0.071 - 1C2227OBT76 17 0.296 0.457 0.095 - 1C2227 OB12 18 0.229 0.742 0.730 - 1C2227 OB23 19 0.061 0.539 0.729 - 1C2227 OB21 20 0.490 0.790 0.706 - 1C2227 ST1 21 0.336 0.840 0.668 - 1C2227 ST4 22 -0.170 0.238 0.669 - 1C2227 ST7 23 -0.072 0.407 0.132 - 1C2227 AT8 24 -0.082 0.112 0.131 - 1C2227 ST5 25 0.183 0.856 0.132 - 1C2227 FET6 26 0.179 0.561 0.131 - 1C2227 ST3 27 0.081 0.391 0.668 - 1C2227 ST2 28 0.091 0.686 0.669 - 1C2227 HO3 29 0.084 0.120 0.595 - 1C2227 HO4 30 0.181 0.230 0.205 - 1C2227 HO2 31 0.441 0.679 0.205 - 1C2227 HO1 32 0.344 0.568 0.595 - 1C2227 OHS3 33 0.101 0.122 0.499 - 1C2227 OHS4 34 0.163 0.228 0.301 - 1C2227 OH2 35 0.424 0.677 0.301 - 1C2227 OH1 36 0.362 0.570 0.499 - 1C2227 AO4 37 0.260 0.101 0.400 - 1C2227 MGO3 38 0.004 0.249 0.400 - 1C2227 AO1 39 0.265 0.698 0.400 - 1C2227 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2227.itp b/package/ClayCode/data/data/UCS/CD21/C2227.itp deleted file mode 100644 index 17d10e8d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2227.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2227 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2227 OB11 1 -1.055442 16.000000 - 2 obos 1 C2227 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2227 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2227 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2227 OB55 5 -1.055442 16.000000 - 6 obts 1 C2227 OBT66 6 -1.174242 16.000000 - 7 obos 1 C2227 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2227 OB22 8 -1.055442 16.000000 - 9 ob 1 C2227 OB34 9 -1.055442 16.000000 - 10 ob 1 C2227 OB14 10 -1.055442 16.000000 - 11 ob 1 C2227 OB43 11 -1.055442 16.000000 - 12 obts 1 C2227 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2227 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2227 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2227 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2227 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2227 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2227 OB12 18 -1.055442 16.000000 - 19 ob 1 C2227 OB23 19 -1.055442 16.000000 - 20 ob 1 C2227 OB21 20 -1.055442 16.000000 - 21 st 1 C2227 ST1 21 2.100000 28.090000 - 22 st 1 C2227 ST4 22 2.100000 28.090000 - 23 st 1 C2227 ST7 23 2.100000 28.090000 - 24 at 1 C2227 AT8 24 1.575000 26.980000 - 25 st 1 C2227 ST5 25 2.100000 28.090000 - 26 fet 1 C2227 FET6 26 1.575000 55.850000 - 27 st 1 C2227 ST3 27 2.100000 28.090000 - 28 st 1 C2227 ST2 28 2.100000 28.090000 - 29 ho 1 C2227 HO3 29 0.425000 1.008000 - 30 ho 1 C2227 HO4 30 0.425000 1.008000 - 31 ho 1 C2227 HO2 31 0.425000 1.008000 - 32 ho 1 C2227 HO1 32 0.425000 1.008000 - 33 ohs 1 C2227 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2227 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2227 OH2 35 -0.955440 16.000000 - 36 oh 1 C2227 OH1 36 -0.955440 16.000000 - 37 ao 1 C2227 AO4 37 1.575000 26.980000 - 38 mgo 1 C2227 MGO3 38 1.360000 24.310000 - 39 ao 1 C2227 AO1 39 1.575000 26.980000 - 40 ao 1 C2227 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2228.gro b/package/ClayCode/data/data/UCS/CD21/C2228.gro deleted file mode 100644 index c31651b2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2228.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2228 - 40 - 1C2228OBO11 1 0.317 0.847 0.506 - 1C2228 OB44 2 -0.155 0.225 0.507 - 1C2228 OB77 3 -0.053 0.400 0.294 - 1C2228OBT88 4 -0.097 0.125 0.294 - 1C2228OBO55 5 0.202 0.848 0.294 - 1C2228OBT66 6 0.164 0.574 0.294 - 1C2228 OB33 7 0.062 0.399 0.506 - 1C2228OBO22 8 0.106 0.673 0.507 - 1C2228 OB34 9 -0.031 0.293 0.730 - 1C2228 OB14 10 0.316 0.988 0.729 - 1C2228 OB43 11 0.229 0.342 0.706 - 1C2228OBT85 12 -0.221 0.057 0.070 - 1C2228OBT78 13 -0.052 0.259 0.071 - 1C2228OBT58 14 0.035 0.008 0.095 - 1C2228OBT67 15 0.040 0.505 0.070 - 1C2228OBT56 16 0.209 0.707 0.071 - 1C2228OBT76 17 0.296 0.457 0.095 - 1C2228 OB12 18 0.229 0.742 0.730 - 1C2228 OB23 19 0.061 0.539 0.729 - 1C2228 OB21 20 0.490 0.790 0.706 - 1C2228 ST1 21 0.336 0.840 0.668 - 1C2228 ST4 22 -0.170 0.238 0.669 - 1C2228 ST7 23 -0.072 0.407 0.132 - 1C2228 AT8 24 -0.082 0.112 0.131 - 1C2228 ST5 25 0.183 0.856 0.132 - 1C2228 FET6 26 0.179 0.561 0.131 - 1C2228 ST3 27 0.081 0.391 0.668 - 1C2228 ST2 28 0.091 0.686 0.669 - 1C2228 HO3 29 0.084 0.120 0.595 - 1C2228 HO4 30 0.181 0.230 0.205 - 1C2228 HO2 31 0.441 0.679 0.205 - 1C2228 HO1 32 0.344 0.568 0.595 - 1C2228 OH3 33 0.101 0.122 0.499 - 1C2228 OH4 34 0.163 0.228 0.301 - 1C2228 OHS2 35 0.424 0.677 0.301 - 1C2228 OHS1 36 0.362 0.570 0.499 - 1C2228 AO4 37 0.260 0.101 0.400 - 1C2228 AO3 38 0.004 0.249 0.400 - 1C2228 MGO1 39 0.265 0.698 0.400 - 1C2228 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2228.itp b/package/ClayCode/data/data/UCS/CD21/C2228.itp deleted file mode 100644 index 8f0c62c3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2228.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2228 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2228 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2228 OB44 2 -1.055442 16.000000 - 3 ob 1 C2228 OB77 3 -1.055442 16.000000 - 4 obts 1 C2228 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2228 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2228 OBT66 6 -1.174242 16.000000 - 7 ob 1 C2228 OB33 7 -1.055442 16.000000 - 8 obos 1 C2228 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2228 OB34 9 -1.055442 16.000000 - 10 ob 1 C2228 OB14 10 -1.055442 16.000000 - 11 ob 1 C2228 OB43 11 -1.055442 16.000000 - 12 obts 1 C2228 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2228 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2228 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2228 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2228 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2228 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2228 OB12 18 -1.055442 16.000000 - 19 ob 1 C2228 OB23 19 -1.055442 16.000000 - 20 ob 1 C2228 OB21 20 -1.055442 16.000000 - 21 st 1 C2228 ST1 21 2.100000 28.090000 - 22 st 1 C2228 ST4 22 2.100000 28.090000 - 23 st 1 C2228 ST7 23 2.100000 28.090000 - 24 at 1 C2228 AT8 24 1.575000 26.980000 - 25 st 1 C2228 ST5 25 2.100000 28.090000 - 26 fet 1 C2228 FET6 26 1.575000 55.850000 - 27 st 1 C2228 ST3 27 2.100000 28.090000 - 28 st 1 C2228 ST2 28 2.100000 28.090000 - 29 ho 1 C2228 HO3 29 0.425000 1.008000 - 30 ho 1 C2228 HO4 30 0.425000 1.008000 - 31 ho 1 C2228 HO2 31 0.425000 1.008000 - 32 ho 1 C2228 HO1 32 0.425000 1.008000 - 33 oh 1 C2228 OH3 33 -0.955440 16.000000 - 34 oh 1 C2228 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2228 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2228 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2228 AO4 37 1.575000 26.980000 - 38 ao 1 C2228 AO3 38 1.575000 26.980000 - 39 mgo 1 C2228 MGO1 39 1.360000 24.310000 - 40 ao 1 C2228 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2229.gro b/package/ClayCode/data/data/UCS/CD21/C2229.gro deleted file mode 100644 index 66631e3a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2229.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2229 - 40 - 1C2229 OB11 1 0.317 0.847 0.506 - 1C2229 OB44 2 -0.155 0.225 0.507 - 1C2229 OB77 3 -0.053 0.400 0.294 - 1C2229OBT88 4 -0.097 0.125 0.294 - 1C2229 OB55 5 0.202 0.848 0.294 - 1C2229 OB66 6 0.164 0.574 0.294 - 1C2229 OB33 7 0.062 0.399 0.506 - 1C2229 OB22 8 0.106 0.673 0.507 - 1C2229 OB34 9 -0.031 0.293 0.730 - 1C2229 OB14 10 0.316 0.988 0.729 - 1C2229 OB43 11 0.229 0.342 0.706 - 1C2229OBT85 12 -0.221 0.057 0.070 - 1C2229OBT78 13 -0.052 0.259 0.071 - 1C2229OBT58 14 0.035 0.008 0.095 - 1C2229 OB67 15 0.040 0.505 0.070 - 1C2229 OB56 16 0.209 0.707 0.071 - 1C2229 OB76 17 0.296 0.457 0.095 - 1C2229 OB12 18 0.229 0.742 0.730 - 1C2229 OB23 19 0.061 0.539 0.729 - 1C2229 OB21 20 0.490 0.790 0.706 - 1C2229 ST1 21 0.336 0.840 0.668 - 1C2229 ST4 22 -0.170 0.238 0.669 - 1C2229 ST7 23 -0.072 0.407 0.132 - 1C2229 AT8 24 -0.082 0.112 0.131 - 1C2229 ST5 25 0.183 0.856 0.132 - 1C2229 ST6 26 0.179 0.561 0.131 - 1C2229 ST3 27 0.081 0.391 0.668 - 1C2229 ST2 28 0.091 0.686 0.669 - 1C2229 HO3 29 0.084 0.120 0.595 - 1C2229 HO4 30 0.181 0.230 0.205 - 1C2229 HO2 31 0.441 0.679 0.205 - 1C2229 HO1 32 0.344 0.568 0.595 - 1C2229 OH3 33 0.101 0.122 0.499 - 1C2229 OH4 34 0.163 0.228 0.301 - 1C2229 OH2 35 0.424 0.677 0.301 - 1C2229 OH1 36 0.362 0.570 0.499 - 1C2229 AO4 37 0.260 0.101 0.400 - 1C2229 FEO3 38 0.004 0.249 0.400 - 1C2229 FEO1 39 0.265 0.698 0.400 - 1C2229 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2229.itp b/package/ClayCode/data/data/UCS/CD21/C2229.itp deleted file mode 100644 index 53ff098f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2229.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2229 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2229 OB11 1 -1.049992 16.000000 - 2 ob 1 C2229 OB44 2 -1.049992 16.000000 - 3 ob 1 C2229 OB77 3 -1.049992 16.000000 - 4 obts 1 C2229 OBT88 4 -1.168792 16.000000 - 5 ob 1 C2229 OB55 5 -1.049992 16.000000 - 6 ob 1 C2229 OB66 6 -1.049992 16.000000 - 7 ob 1 C2229 OB33 7 -1.049992 16.000000 - 8 ob 1 C2229 OB22 8 -1.049992 16.000000 - 9 ob 1 C2229 OB34 9 -1.049992 16.000000 - 10 ob 1 C2229 OB14 10 -1.049992 16.000000 - 11 ob 1 C2229 OB43 11 -1.049992 16.000000 - 12 obts 1 C2229 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2229 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2229 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2229 OB67 15 -1.049992 16.000000 - 16 ob 1 C2229 OB56 16 -1.049992 16.000000 - 17 ob 1 C2229 OB76 17 -1.049992 16.000000 - 18 ob 1 C2229 OB12 18 -1.049992 16.000000 - 19 ob 1 C2229 OB23 19 -1.049992 16.000000 - 20 ob 1 C2229 OB21 20 -1.049992 16.000000 - 21 st 1 C2229 ST1 21 2.100000 28.090000 - 22 st 1 C2229 ST4 22 2.100000 28.090000 - 23 st 1 C2229 ST7 23 2.100000 28.090000 - 24 at 1 C2229 AT8 24 1.575000 26.980000 - 25 st 1 C2229 ST5 25 2.100000 28.090000 - 26 st 1 C2229 ST6 26 2.100000 28.090000 - 27 st 1 C2229 ST3 27 2.100000 28.090000 - 28 st 1 C2229 ST2 28 2.100000 28.090000 - 29 ho 1 C2229 HO3 29 0.425000 1.008000 - 30 ho 1 C2229 HO4 30 0.425000 1.008000 - 31 ho 1 C2229 HO2 31 0.425000 1.008000 - 32 ho 1 C2229 HO1 32 0.425000 1.008000 - 33 oh 1 C2229 OH3 33 -0.949990 16.000000 - 34 oh 1 C2229 OH4 34 -0.949990 16.000000 - 35 oh 1 C2229 OH2 35 -0.949990 16.000000 - 36 oh 1 C2229 OH1 36 -0.949990 16.000000 - 37 ao 1 C2229 AO4 37 1.575000 26.980000 - 38 feo 1 C2229 FEO3 38 1.575000 55.850000 - 39 feo 1 C2229 FEO1 39 1.575000 55.850000 - 40 ao 1 C2229 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2230.gro b/package/ClayCode/data/data/UCS/CD21/C2230.gro deleted file mode 100644 index 334554c2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2230.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2230 - 40 - 1C2230OBO11 1 0.317 0.847 0.506 - 1C2230 OB44 2 -0.155 0.225 0.507 - 1C2230 OB77 3 -0.053 0.400 0.294 - 1C2230OBT88 4 -0.097 0.125 0.294 - 1C2230OBO55 5 0.202 0.848 0.294 - 1C2230OBO66 6 0.164 0.574 0.294 - 1C2230 OB33 7 0.062 0.399 0.506 - 1C2230OBO22 8 0.106 0.673 0.507 - 1C2230 OB34 9 -0.031 0.293 0.730 - 1C2230 OB14 10 0.316 0.988 0.729 - 1C2230 OB43 11 0.229 0.342 0.706 - 1C2230OBT85 12 -0.221 0.057 0.070 - 1C2230OBT78 13 -0.052 0.259 0.071 - 1C2230OBT58 14 0.035 0.008 0.095 - 1C2230 OB67 15 0.040 0.505 0.070 - 1C2230 OB56 16 0.209 0.707 0.071 - 1C2230 OB76 17 0.296 0.457 0.095 - 1C2230 OB12 18 0.229 0.742 0.730 - 1C2230 OB23 19 0.061 0.539 0.729 - 1C2230 OB21 20 0.490 0.790 0.706 - 1C2230 ST1 21 0.336 0.840 0.668 - 1C2230 ST4 22 -0.170 0.238 0.669 - 1C2230 ST7 23 -0.072 0.407 0.132 - 1C2230 AT8 24 -0.082 0.112 0.131 - 1C2230 ST5 25 0.183 0.856 0.132 - 1C2230 ST6 26 0.179 0.561 0.131 - 1C2230 ST3 27 0.081 0.391 0.668 - 1C2230 ST2 28 0.091 0.686 0.669 - 1C2230 HO3 29 0.084 0.120 0.595 - 1C2230 HO4 30 0.181 0.230 0.205 - 1C2230 HO2 31 0.441 0.679 0.205 - 1C2230 HO1 32 0.344 0.568 0.595 - 1C2230 OH3 33 0.101 0.122 0.499 - 1C2230 OH4 34 0.163 0.228 0.301 - 1C2230 OHS2 35 0.424 0.677 0.301 - 1C2230 OHS1 36 0.362 0.570 0.499 - 1C2230 AO4 37 0.260 0.101 0.400 - 1C2230 FEO3 38 0.004 0.249 0.400 - 1C2230 FE21 39 0.265 0.698 0.400 - 1C2230 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2230.itp b/package/ClayCode/data/data/UCS/CD21/C2230.itp deleted file mode 100644 index 8036a294..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2230.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2230 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2230 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2230 OB44 2 -1.050000 16.000000 - 3 ob 1 C2230 OB77 3 -1.050000 16.000000 - 4 obts 1 C2230 OBT88 4 -1.168800 16.000000 - 5 obos 1 C2230 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2230 OBO66 6 -1.180800 16.000000 - 7 ob 1 C2230 OB33 7 -1.050000 16.000000 - 8 obos 1 C2230 OBO22 8 -1.180800 16.000000 - 9 ob 1 C2230 OB34 9 -1.050000 16.000000 - 10 ob 1 C2230 OB14 10 -1.050000 16.000000 - 11 ob 1 C2230 OB43 11 -1.050000 16.000000 - 12 obts 1 C2230 OBT85 12 -1.168800 16.000000 - 13 obts 1 C2230 OBT78 13 -1.168800 16.000000 - 14 obts 1 C2230 OBT58 14 -1.168800 16.000000 - 15 ob 1 C2230 OB67 15 -1.050000 16.000000 - 16 ob 1 C2230 OB56 16 -1.050000 16.000000 - 17 ob 1 C2230 OB76 17 -1.050000 16.000000 - 18 ob 1 C2230 OB12 18 -1.050000 16.000000 - 19 ob 1 C2230 OB23 19 -1.050000 16.000000 - 20 ob 1 C2230 OB21 20 -1.050000 16.000000 - 21 st 1 C2230 ST1 21 2.100000 28.090000 - 22 st 1 C2230 ST4 22 2.100000 28.090000 - 23 st 1 C2230 ST7 23 2.100000 28.090000 - 24 at 1 C2230 AT8 24 1.575000 26.980000 - 25 st 1 C2230 ST5 25 2.100000 28.090000 - 26 st 1 C2230 ST6 26 2.100000 28.090000 - 27 st 1 C2230 ST3 27 2.100000 28.090000 - 28 st 1 C2230 ST2 28 2.100000 28.090000 - 29 ho 1 C2230 HO3 29 0.425000 1.008000 - 30 ho 1 C2230 HO4 30 0.425000 1.008000 - 31 ho 1 C2230 HO2 31 0.425000 1.008000 - 32 ho 1 C2230 HO1 32 0.425000 1.008000 - 33 oh 1 C2230 OH3 33 -0.950000 16.000000 - 34 oh 1 C2230 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2230 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2230 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2230 AO4 37 1.575000 26.980000 - 38 feo 1 C2230 FEO3 38 1.575000 55.850000 - 39 fe2 1 C2230 FE21 39 1.360000 55.850000 - 40 ao 1 C2230 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2231.gro b/package/ClayCode/data/data/UCS/CD21/C2231.gro deleted file mode 100644 index 178730e2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2231.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2231 - 40 - 1C2231OBO11 1 0.317 0.847 0.506 - 1C2231 OB44 2 -0.155 0.225 0.507 - 1C2231 OB77 3 -0.053 0.400 0.294 - 1C2231OBT88 4 -0.097 0.125 0.294 - 1C2231OBO55 5 0.202 0.848 0.294 - 1C2231OBO66 6 0.164 0.574 0.294 - 1C2231 OB33 7 0.062 0.399 0.506 - 1C2231OBO22 8 0.106 0.673 0.507 - 1C2231 OB34 9 -0.031 0.293 0.730 - 1C2231 OB14 10 0.316 0.988 0.729 - 1C2231 OB43 11 0.229 0.342 0.706 - 1C2231OBT85 12 -0.221 0.057 0.070 - 1C2231OBT78 13 -0.052 0.259 0.071 - 1C2231OBT58 14 0.035 0.008 0.095 - 1C2231 OB67 15 0.040 0.505 0.070 - 1C2231 OB56 16 0.209 0.707 0.071 - 1C2231 OB76 17 0.296 0.457 0.095 - 1C2231 OB12 18 0.229 0.742 0.730 - 1C2231 OB23 19 0.061 0.539 0.729 - 1C2231 OB21 20 0.490 0.790 0.706 - 1C2231 ST1 21 0.336 0.840 0.668 - 1C2231 ST4 22 -0.170 0.238 0.669 - 1C2231 ST7 23 -0.072 0.407 0.132 - 1C2231 AT8 24 -0.082 0.112 0.131 - 1C2231 ST5 25 0.183 0.856 0.132 - 1C2231 ST6 26 0.179 0.561 0.131 - 1C2231 ST3 27 0.081 0.391 0.668 - 1C2231 ST2 28 0.091 0.686 0.669 - 1C2231 HO3 29 0.084 0.120 0.595 - 1C2231 HO4 30 0.181 0.230 0.205 - 1C2231 HO2 31 0.441 0.679 0.205 - 1C2231 HO1 32 0.344 0.568 0.595 - 1C2231 OH3 33 0.101 0.122 0.499 - 1C2231 OH4 34 0.163 0.228 0.301 - 1C2231 OHS2 35 0.424 0.677 0.301 - 1C2231 OHS1 36 0.362 0.570 0.499 - 1C2231 AO4 37 0.260 0.101 0.400 - 1C2231 FEO3 38 0.004 0.249 0.400 - 1C2231 MGO1 39 0.265 0.698 0.400 - 1C2231 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2231.itp b/package/ClayCode/data/data/UCS/CD21/C2231.itp deleted file mode 100644 index 4c2cf51b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2231.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2231 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2231 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2231 OB44 2 -1.050000 16.000000 - 3 ob 1 C2231 OB77 3 -1.050000 16.000000 - 4 obts 1 C2231 OBT88 4 -1.168800 16.000000 - 5 obos 1 C2231 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2231 OBO66 6 -1.180800 16.000000 - 7 ob 1 C2231 OB33 7 -1.050000 16.000000 - 8 obos 1 C2231 OBO22 8 -1.180800 16.000000 - 9 ob 1 C2231 OB34 9 -1.050000 16.000000 - 10 ob 1 C2231 OB14 10 -1.050000 16.000000 - 11 ob 1 C2231 OB43 11 -1.050000 16.000000 - 12 obts 1 C2231 OBT85 12 -1.168800 16.000000 - 13 obts 1 C2231 OBT78 13 -1.168800 16.000000 - 14 obts 1 C2231 OBT58 14 -1.168800 16.000000 - 15 ob 1 C2231 OB67 15 -1.050000 16.000000 - 16 ob 1 C2231 OB56 16 -1.050000 16.000000 - 17 ob 1 C2231 OB76 17 -1.050000 16.000000 - 18 ob 1 C2231 OB12 18 -1.050000 16.000000 - 19 ob 1 C2231 OB23 19 -1.050000 16.000000 - 20 ob 1 C2231 OB21 20 -1.050000 16.000000 - 21 st 1 C2231 ST1 21 2.100000 28.090000 - 22 st 1 C2231 ST4 22 2.100000 28.090000 - 23 st 1 C2231 ST7 23 2.100000 28.090000 - 24 at 1 C2231 AT8 24 1.575000 26.980000 - 25 st 1 C2231 ST5 25 2.100000 28.090000 - 26 st 1 C2231 ST6 26 2.100000 28.090000 - 27 st 1 C2231 ST3 27 2.100000 28.090000 - 28 st 1 C2231 ST2 28 2.100000 28.090000 - 29 ho 1 C2231 HO3 29 0.425000 1.008000 - 30 ho 1 C2231 HO4 30 0.425000 1.008000 - 31 ho 1 C2231 HO2 31 0.425000 1.008000 - 32 ho 1 C2231 HO1 32 0.425000 1.008000 - 33 oh 1 C2231 OH3 33 -0.950000 16.000000 - 34 oh 1 C2231 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2231 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2231 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2231 AO4 37 1.575000 26.980000 - 38 feo 1 C2231 FEO3 38 1.575000 55.850000 - 39 mgo 1 C2231 MGO1 39 1.360000 24.310000 - 40 ao 1 C2231 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2232.gro b/package/ClayCode/data/data/UCS/CD21/C2232.gro deleted file mode 100644 index 2f01eb8e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2232.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2232 - 40 - 1C2232 OB11 1 0.317 0.847 0.506 - 1C2232OBO44 2 -0.155 0.225 0.507 - 1C2232OBO77 3 -0.053 0.400 0.294 - 1C2232OBT88 4 -0.097 0.125 0.294 - 1C2232 OB55 5 0.202 0.848 0.294 - 1C2232 OB66 6 0.164 0.574 0.294 - 1C2232OBO33 7 0.062 0.399 0.506 - 1C2232 OB22 8 0.106 0.673 0.507 - 1C2232 OB34 9 -0.031 0.293 0.730 - 1C2232 OB14 10 0.316 0.988 0.729 - 1C2232 OB43 11 0.229 0.342 0.706 - 1C2232OBT85 12 -0.221 0.057 0.070 - 1C2232OBT78 13 -0.052 0.259 0.071 - 1C2232OBT58 14 0.035 0.008 0.095 - 1C2232 OB67 15 0.040 0.505 0.070 - 1C2232 OB56 16 0.209 0.707 0.071 - 1C2232 OB76 17 0.296 0.457 0.095 - 1C2232 OB12 18 0.229 0.742 0.730 - 1C2232 OB23 19 0.061 0.539 0.729 - 1C2232 OB21 20 0.490 0.790 0.706 - 1C2232 ST1 21 0.336 0.840 0.668 - 1C2232 ST4 22 -0.170 0.238 0.669 - 1C2232 ST7 23 -0.072 0.407 0.132 - 1C2232 AT8 24 -0.082 0.112 0.131 - 1C2232 ST5 25 0.183 0.856 0.132 - 1C2232 ST6 26 0.179 0.561 0.131 - 1C2232 ST3 27 0.081 0.391 0.668 - 1C2232 ST2 28 0.091 0.686 0.669 - 1C2232 HO3 29 0.084 0.120 0.595 - 1C2232 HO4 30 0.181 0.230 0.205 - 1C2232 HO2 31 0.441 0.679 0.205 - 1C2232 HO1 32 0.344 0.568 0.595 - 1C2232 OHS3 33 0.101 0.122 0.499 - 1C2232 OHS4 34 0.163 0.228 0.301 - 1C2232 OH2 35 0.424 0.677 0.301 - 1C2232 OH1 36 0.362 0.570 0.499 - 1C2232 AO4 37 0.260 0.101 0.400 - 1C2232 FE23 38 0.004 0.249 0.400 - 1C2232 FEO1 39 0.265 0.698 0.400 - 1C2232 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2232.itp b/package/ClayCode/data/data/UCS/CD21/C2232.itp deleted file mode 100644 index 02886bfa..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2232.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2232 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2232 OB11 1 -1.055450 16.000000 - 2 obos 1 C2232 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2232 OBO77 3 -1.186250 16.000000 - 4 obts 1 C2232 OBT88 4 -1.174250 16.000000 - 5 ob 1 C2232 OB55 5 -1.055450 16.000000 - 6 ob 1 C2232 OB66 6 -1.055450 16.000000 - 7 obos 1 C2232 OBO33 7 -1.186250 16.000000 - 8 ob 1 C2232 OB22 8 -1.055450 16.000000 - 9 ob 1 C2232 OB34 9 -1.055450 16.000000 - 10 ob 1 C2232 OB14 10 -1.055450 16.000000 - 11 ob 1 C2232 OB43 11 -1.055450 16.000000 - 12 obts 1 C2232 OBT85 12 -1.174250 16.000000 - 13 obts 1 C2232 OBT78 13 -1.174250 16.000000 - 14 obts 1 C2232 OBT58 14 -1.174250 16.000000 - 15 ob 1 C2232 OB67 15 -1.055450 16.000000 - 16 ob 1 C2232 OB56 16 -1.055450 16.000000 - 17 ob 1 C2232 OB76 17 -1.055450 16.000000 - 18 ob 1 C2232 OB12 18 -1.055450 16.000000 - 19 ob 1 C2232 OB23 19 -1.055450 16.000000 - 20 ob 1 C2232 OB21 20 -1.055450 16.000000 - 21 st 1 C2232 ST1 21 2.100000 28.090000 - 22 st 1 C2232 ST4 22 2.100000 28.090000 - 23 st 1 C2232 ST7 23 2.100000 28.090000 - 24 at 1 C2232 AT8 24 1.575000 26.980000 - 25 st 1 C2232 ST5 25 2.100000 28.090000 - 26 st 1 C2232 ST6 26 2.100000 28.090000 - 27 st 1 C2232 ST3 27 2.100000 28.090000 - 28 st 1 C2232 ST2 28 2.100000 28.090000 - 29 ho 1 C2232 HO3 29 0.425000 1.008000 - 30 ho 1 C2232 HO4 30 0.425000 1.008000 - 31 ho 1 C2232 HO2 31 0.425000 1.008000 - 32 ho 1 C2232 HO1 32 0.425000 1.008000 - 33 ohs 1 C2232 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2232 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2232 OH2 35 -0.955450 16.000000 - 36 oh 1 C2232 OH1 36 -0.955450 16.000000 - 37 ao 1 C2232 AO4 37 1.575000 26.980000 - 38 fe2 1 C2232 FE23 38 1.360000 55.850000 - 39 feo 1 C2232 FEO1 39 1.575000 55.850000 - 40 ao 1 C2232 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2233.gro b/package/ClayCode/data/data/UCS/CD21/C2233.gro deleted file mode 100644 index 74c3ecef..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2233.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2233 - 40 - 1C2233 OB11 1 0.317 0.847 0.506 - 1C2233OBO44 2 -0.155 0.225 0.507 - 1C2233OBO77 3 -0.053 0.400 0.294 - 1C2233OBT88 4 -0.097 0.125 0.294 - 1C2233 OB55 5 0.202 0.848 0.294 - 1C2233 OB66 6 0.164 0.574 0.294 - 1C2233OBO33 7 0.062 0.399 0.506 - 1C2233 OB22 8 0.106 0.673 0.507 - 1C2233 OB34 9 -0.031 0.293 0.730 - 1C2233 OB14 10 0.316 0.988 0.729 - 1C2233 OB43 11 0.229 0.342 0.706 - 1C2233OBT85 12 -0.221 0.057 0.070 - 1C2233OBT78 13 -0.052 0.259 0.071 - 1C2233OBT58 14 0.035 0.008 0.095 - 1C2233 OB67 15 0.040 0.505 0.070 - 1C2233 OB56 16 0.209 0.707 0.071 - 1C2233 OB76 17 0.296 0.457 0.095 - 1C2233 OB12 18 0.229 0.742 0.730 - 1C2233 OB23 19 0.061 0.539 0.729 - 1C2233 OB21 20 0.490 0.790 0.706 - 1C2233 ST1 21 0.336 0.840 0.668 - 1C2233 ST4 22 -0.170 0.238 0.669 - 1C2233 ST7 23 -0.072 0.407 0.132 - 1C2233 AT8 24 -0.082 0.112 0.131 - 1C2233 ST5 25 0.183 0.856 0.132 - 1C2233 ST6 26 0.179 0.561 0.131 - 1C2233 ST3 27 0.081 0.391 0.668 - 1C2233 ST2 28 0.091 0.686 0.669 - 1C2233 HO3 29 0.084 0.120 0.595 - 1C2233 HO4 30 0.181 0.230 0.205 - 1C2233 HO2 31 0.441 0.679 0.205 - 1C2233 HO1 32 0.344 0.568 0.595 - 1C2233 OHS3 33 0.101 0.122 0.499 - 1C2233 OHS4 34 0.163 0.228 0.301 - 1C2233 OH2 35 0.424 0.677 0.301 - 1C2233 OH1 36 0.362 0.570 0.499 - 1C2233 AO4 37 0.260 0.101 0.400 - 1C2233 MGO3 38 0.004 0.249 0.400 - 1C2233 FEO1 39 0.265 0.698 0.400 - 1C2233 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2233.itp b/package/ClayCode/data/data/UCS/CD21/C2233.itp deleted file mode 100644 index 2e7ce0ac..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2233.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2233 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2233 OB11 1 -1.055450 16.000000 - 2 obos 1 C2233 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2233 OBO77 3 -1.186250 16.000000 - 4 obts 1 C2233 OBT88 4 -1.174250 16.000000 - 5 ob 1 C2233 OB55 5 -1.055450 16.000000 - 6 ob 1 C2233 OB66 6 -1.055450 16.000000 - 7 obos 1 C2233 OBO33 7 -1.186250 16.000000 - 8 ob 1 C2233 OB22 8 -1.055450 16.000000 - 9 ob 1 C2233 OB34 9 -1.055450 16.000000 - 10 ob 1 C2233 OB14 10 -1.055450 16.000000 - 11 ob 1 C2233 OB43 11 -1.055450 16.000000 - 12 obts 1 C2233 OBT85 12 -1.174250 16.000000 - 13 obts 1 C2233 OBT78 13 -1.174250 16.000000 - 14 obts 1 C2233 OBT58 14 -1.174250 16.000000 - 15 ob 1 C2233 OB67 15 -1.055450 16.000000 - 16 ob 1 C2233 OB56 16 -1.055450 16.000000 - 17 ob 1 C2233 OB76 17 -1.055450 16.000000 - 18 ob 1 C2233 OB12 18 -1.055450 16.000000 - 19 ob 1 C2233 OB23 19 -1.055450 16.000000 - 20 ob 1 C2233 OB21 20 -1.055450 16.000000 - 21 st 1 C2233 ST1 21 2.100000 28.090000 - 22 st 1 C2233 ST4 22 2.100000 28.090000 - 23 st 1 C2233 ST7 23 2.100000 28.090000 - 24 at 1 C2233 AT8 24 1.575000 26.980000 - 25 st 1 C2233 ST5 25 2.100000 28.090000 - 26 st 1 C2233 ST6 26 2.100000 28.090000 - 27 st 1 C2233 ST3 27 2.100000 28.090000 - 28 st 1 C2233 ST2 28 2.100000 28.090000 - 29 ho 1 C2233 HO3 29 0.425000 1.008000 - 30 ho 1 C2233 HO4 30 0.425000 1.008000 - 31 ho 1 C2233 HO2 31 0.425000 1.008000 - 32 ho 1 C2233 HO1 32 0.425000 1.008000 - 33 ohs 1 C2233 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2233 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2233 OH2 35 -0.955450 16.000000 - 36 oh 1 C2233 OH1 36 -0.955450 16.000000 - 37 ao 1 C2233 AO4 37 1.575000 26.980000 - 38 mgo 1 C2233 MGO3 38 1.360000 24.310000 - 39 feo 1 C2233 FEO1 39 1.575000 55.850000 - 40 ao 1 C2233 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2234.gro b/package/ClayCode/data/data/UCS/CD21/C2234.gro deleted file mode 100644 index 020d2f70..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2234.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2234 - 40 - 1C2234OBO11 1 0.317 0.847 0.506 - 1C2234OBO44 2 -0.155 0.225 0.507 - 1C2234OBO77 3 -0.053 0.400 0.294 - 1C2234OBT88 4 -0.097 0.125 0.294 - 1C2234OBO55 5 0.202 0.848 0.294 - 1C2234OBO66 6 0.164 0.574 0.294 - 1C2234OBO33 7 0.062 0.399 0.506 - 1C2234OBO22 8 0.106 0.673 0.507 - 1C2234 OB34 9 -0.031 0.293 0.730 - 1C2234 OB14 10 0.316 0.988 0.729 - 1C2234 OB43 11 0.229 0.342 0.706 - 1C2234OBT85 12 -0.221 0.057 0.070 - 1C2234OBT78 13 -0.052 0.259 0.071 - 1C2234OBT58 14 0.035 0.008 0.095 - 1C2234 OB67 15 0.040 0.505 0.070 - 1C2234 OB56 16 0.209 0.707 0.071 - 1C2234 OB76 17 0.296 0.457 0.095 - 1C2234 OB12 18 0.229 0.742 0.730 - 1C2234 OB23 19 0.061 0.539 0.729 - 1C2234 OB21 20 0.490 0.790 0.706 - 1C2234 ST1 21 0.336 0.840 0.668 - 1C2234 ST4 22 -0.170 0.238 0.669 - 1C2234 ST7 23 -0.072 0.407 0.132 - 1C2234 AT8 24 -0.082 0.112 0.131 - 1C2234 ST5 25 0.183 0.856 0.132 - 1C2234 ST6 26 0.179 0.561 0.131 - 1C2234 ST3 27 0.081 0.391 0.668 - 1C2234 ST2 28 0.091 0.686 0.669 - 1C2234 HO3 29 0.084 0.120 0.595 - 1C2234 HO4 30 0.181 0.230 0.205 - 1C2234 HO2 31 0.441 0.679 0.205 - 1C2234 HO1 32 0.344 0.568 0.595 - 1C2234 OHS3 33 0.101 0.122 0.499 - 1C2234 OHS4 34 0.163 0.228 0.301 - 1C2234 OHS2 35 0.424 0.677 0.301 - 1C2234 OHS1 36 0.362 0.570 0.499 - 1C2234 AO4 37 0.260 0.101 0.400 - 1C2234 FE23 38 0.004 0.249 0.400 - 1C2234 FE21 39 0.265 0.698 0.400 - 1C2234 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2234.itp b/package/ClayCode/data/data/UCS/CD21/C2234.itp deleted file mode 100644 index 06ea452d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2234.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2234 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2234 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2234 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2234 OBO77 3 -1.186258 16.000000 - 4 obts 1 C2234 OBT88 4 -1.174258 16.000000 - 5 obos 1 C2234 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2234 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2234 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2234 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2234 OB34 9 -1.055458 16.000000 - 10 ob 1 C2234 OB14 10 -1.055458 16.000000 - 11 ob 1 C2234 OB43 11 -1.055458 16.000000 - 12 obts 1 C2234 OBT85 12 -1.174258 16.000000 - 13 obts 1 C2234 OBT78 13 -1.174258 16.000000 - 14 obts 1 C2234 OBT58 14 -1.174258 16.000000 - 15 ob 1 C2234 OB67 15 -1.055458 16.000000 - 16 ob 1 C2234 OB56 16 -1.055458 16.000000 - 17 ob 1 C2234 OB76 17 -1.055458 16.000000 - 18 ob 1 C2234 OB12 18 -1.055458 16.000000 - 19 ob 1 C2234 OB23 19 -1.055458 16.000000 - 20 ob 1 C2234 OB21 20 -1.055458 16.000000 - 21 st 1 C2234 ST1 21 2.100000 28.090000 - 22 st 1 C2234 ST4 22 2.100000 28.090000 - 23 st 1 C2234 ST7 23 2.100000 28.090000 - 24 at 1 C2234 AT8 24 1.575000 26.980000 - 25 st 1 C2234 ST5 25 2.100000 28.090000 - 26 st 1 C2234 ST6 26 2.100000 28.090000 - 27 st 1 C2234 ST3 27 2.100000 28.090000 - 28 st 1 C2234 ST2 28 2.100000 28.090000 - 29 ho 1 C2234 HO3 29 0.425000 1.008000 - 30 ho 1 C2234 HO4 30 0.425000 1.008000 - 31 ho 1 C2234 HO2 31 0.425000 1.008000 - 32 ho 1 C2234 HO1 32 0.425000 1.008000 - 33 ohs 1 C2234 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2234 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2234 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2234 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2234 AO4 37 1.575000 26.980000 - 38 fe2 1 C2234 FE23 38 1.360000 55.850000 - 39 fe2 1 C2234 FE21 39 1.360000 55.850000 - 40 ao 1 C2234 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2235.gro b/package/ClayCode/data/data/UCS/CD21/C2235.gro deleted file mode 100644 index 6aafb67e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2235.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2235 - 40 - 1C2235OBO11 1 0.317 0.847 0.506 - 1C2235OBO44 2 -0.155 0.225 0.507 - 1C2235OBO77 3 -0.053 0.400 0.294 - 1C2235OBT88 4 -0.097 0.125 0.294 - 1C2235OBO55 5 0.202 0.848 0.294 - 1C2235OBO66 6 0.164 0.574 0.294 - 1C2235OBO33 7 0.062 0.399 0.506 - 1C2235OBO22 8 0.106 0.673 0.507 - 1C2235 OB34 9 -0.031 0.293 0.730 - 1C2235 OB14 10 0.316 0.988 0.729 - 1C2235 OB43 11 0.229 0.342 0.706 - 1C2235OBT85 12 -0.221 0.057 0.070 - 1C2235OBT78 13 -0.052 0.259 0.071 - 1C2235OBT58 14 0.035 0.008 0.095 - 1C2235 OB67 15 0.040 0.505 0.070 - 1C2235 OB56 16 0.209 0.707 0.071 - 1C2235 OB76 17 0.296 0.457 0.095 - 1C2235 OB12 18 0.229 0.742 0.730 - 1C2235 OB23 19 0.061 0.539 0.729 - 1C2235 OB21 20 0.490 0.790 0.706 - 1C2235 ST1 21 0.336 0.840 0.668 - 1C2235 ST4 22 -0.170 0.238 0.669 - 1C2235 ST7 23 -0.072 0.407 0.132 - 1C2235 AT8 24 -0.082 0.112 0.131 - 1C2235 ST5 25 0.183 0.856 0.132 - 1C2235 ST6 26 0.179 0.561 0.131 - 1C2235 ST3 27 0.081 0.391 0.668 - 1C2235 ST2 28 0.091 0.686 0.669 - 1C2235 HO3 29 0.084 0.120 0.595 - 1C2235 HO4 30 0.181 0.230 0.205 - 1C2235 HO2 31 0.441 0.679 0.205 - 1C2235 HO1 32 0.344 0.568 0.595 - 1C2235 OHS3 33 0.101 0.122 0.499 - 1C2235 OHS4 34 0.163 0.228 0.301 - 1C2235 OHS2 35 0.424 0.677 0.301 - 1C2235 OHS1 36 0.362 0.570 0.499 - 1C2235 AO4 37 0.260 0.101 0.400 - 1C2235 FE23 38 0.004 0.249 0.400 - 1C2235 MGO1 39 0.265 0.698 0.400 - 1C2235 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2235.itp b/package/ClayCode/data/data/UCS/CD21/C2235.itp deleted file mode 100644 index 7b63ecc8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2235.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2235 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2235 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2235 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2235 OBO77 3 -1.186258 16.000000 - 4 obts 1 C2235 OBT88 4 -1.174258 16.000000 - 5 obos 1 C2235 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2235 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2235 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2235 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2235 OB34 9 -1.055458 16.000000 - 10 ob 1 C2235 OB14 10 -1.055458 16.000000 - 11 ob 1 C2235 OB43 11 -1.055458 16.000000 - 12 obts 1 C2235 OBT85 12 -1.174258 16.000000 - 13 obts 1 C2235 OBT78 13 -1.174258 16.000000 - 14 obts 1 C2235 OBT58 14 -1.174258 16.000000 - 15 ob 1 C2235 OB67 15 -1.055458 16.000000 - 16 ob 1 C2235 OB56 16 -1.055458 16.000000 - 17 ob 1 C2235 OB76 17 -1.055458 16.000000 - 18 ob 1 C2235 OB12 18 -1.055458 16.000000 - 19 ob 1 C2235 OB23 19 -1.055458 16.000000 - 20 ob 1 C2235 OB21 20 -1.055458 16.000000 - 21 st 1 C2235 ST1 21 2.100000 28.090000 - 22 st 1 C2235 ST4 22 2.100000 28.090000 - 23 st 1 C2235 ST7 23 2.100000 28.090000 - 24 at 1 C2235 AT8 24 1.575000 26.980000 - 25 st 1 C2235 ST5 25 2.100000 28.090000 - 26 st 1 C2235 ST6 26 2.100000 28.090000 - 27 st 1 C2235 ST3 27 2.100000 28.090000 - 28 st 1 C2235 ST2 28 2.100000 28.090000 - 29 ho 1 C2235 HO3 29 0.425000 1.008000 - 30 ho 1 C2235 HO4 30 0.425000 1.008000 - 31 ho 1 C2235 HO2 31 0.425000 1.008000 - 32 ho 1 C2235 HO1 32 0.425000 1.008000 - 33 ohs 1 C2235 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2235 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2235 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2235 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2235 AO4 37 1.575000 26.980000 - 38 fe2 1 C2235 FE23 38 1.360000 55.850000 - 39 mgo 1 C2235 MGO1 39 1.360000 24.310000 - 40 ao 1 C2235 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2236.gro b/package/ClayCode/data/data/UCS/CD21/C2236.gro deleted file mode 100644 index 0e1c23a1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2236.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2236 - 40 - 1C2236OBO11 1 0.317 0.847 0.506 - 1C2236OBO44 2 -0.155 0.225 0.507 - 1C2236OBO77 3 -0.053 0.400 0.294 - 1C2236OBT88 4 -0.097 0.125 0.294 - 1C2236OBO55 5 0.202 0.848 0.294 - 1C2236OBO66 6 0.164 0.574 0.294 - 1C2236OBO33 7 0.062 0.399 0.506 - 1C2236OBO22 8 0.106 0.673 0.507 - 1C2236 OB34 9 -0.031 0.293 0.730 - 1C2236 OB14 10 0.316 0.988 0.729 - 1C2236 OB43 11 0.229 0.342 0.706 - 1C2236OBT85 12 -0.221 0.057 0.070 - 1C2236OBT78 13 -0.052 0.259 0.071 - 1C2236OBT58 14 0.035 0.008 0.095 - 1C2236 OB67 15 0.040 0.505 0.070 - 1C2236 OB56 16 0.209 0.707 0.071 - 1C2236 OB76 17 0.296 0.457 0.095 - 1C2236 OB12 18 0.229 0.742 0.730 - 1C2236 OB23 19 0.061 0.539 0.729 - 1C2236 OB21 20 0.490 0.790 0.706 - 1C2236 ST1 21 0.336 0.840 0.668 - 1C2236 ST4 22 -0.170 0.238 0.669 - 1C2236 ST7 23 -0.072 0.407 0.132 - 1C2236 AT8 24 -0.082 0.112 0.131 - 1C2236 ST5 25 0.183 0.856 0.132 - 1C2236 ST6 26 0.179 0.561 0.131 - 1C2236 ST3 27 0.081 0.391 0.668 - 1C2236 ST2 28 0.091 0.686 0.669 - 1C2236 HO3 29 0.084 0.120 0.595 - 1C2236 HO4 30 0.181 0.230 0.205 - 1C2236 HO2 31 0.441 0.679 0.205 - 1C2236 HO1 32 0.344 0.568 0.595 - 1C2236 OHS3 33 0.101 0.122 0.499 - 1C2236 OHS4 34 0.163 0.228 0.301 - 1C2236 OHS2 35 0.424 0.677 0.301 - 1C2236 OHS1 36 0.362 0.570 0.499 - 1C2236 AO4 37 0.260 0.101 0.400 - 1C2236 MGO3 38 0.004 0.249 0.400 - 1C2236 FE21 39 0.265 0.698 0.400 - 1C2236 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2236.itp b/package/ClayCode/data/data/UCS/CD21/C2236.itp deleted file mode 100644 index 3bb1ad6c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2236.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2236 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2236 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2236 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2236 OBO77 3 -1.186258 16.000000 - 4 obts 1 C2236 OBT88 4 -1.174258 16.000000 - 5 obos 1 C2236 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2236 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2236 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2236 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2236 OB34 9 -1.055458 16.000000 - 10 ob 1 C2236 OB14 10 -1.055458 16.000000 - 11 ob 1 C2236 OB43 11 -1.055458 16.000000 - 12 obts 1 C2236 OBT85 12 -1.174258 16.000000 - 13 obts 1 C2236 OBT78 13 -1.174258 16.000000 - 14 obts 1 C2236 OBT58 14 -1.174258 16.000000 - 15 ob 1 C2236 OB67 15 -1.055458 16.000000 - 16 ob 1 C2236 OB56 16 -1.055458 16.000000 - 17 ob 1 C2236 OB76 17 -1.055458 16.000000 - 18 ob 1 C2236 OB12 18 -1.055458 16.000000 - 19 ob 1 C2236 OB23 19 -1.055458 16.000000 - 20 ob 1 C2236 OB21 20 -1.055458 16.000000 - 21 st 1 C2236 ST1 21 2.100000 28.090000 - 22 st 1 C2236 ST4 22 2.100000 28.090000 - 23 st 1 C2236 ST7 23 2.100000 28.090000 - 24 at 1 C2236 AT8 24 1.575000 26.980000 - 25 st 1 C2236 ST5 25 2.100000 28.090000 - 26 st 1 C2236 ST6 26 2.100000 28.090000 - 27 st 1 C2236 ST3 27 2.100000 28.090000 - 28 st 1 C2236 ST2 28 2.100000 28.090000 - 29 ho 1 C2236 HO3 29 0.425000 1.008000 - 30 ho 1 C2236 HO4 30 0.425000 1.008000 - 31 ho 1 C2236 HO2 31 0.425000 1.008000 - 32 ho 1 C2236 HO1 32 0.425000 1.008000 - 33 ohs 1 C2236 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2236 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2236 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2236 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2236 AO4 37 1.575000 26.980000 - 38 mgo 1 C2236 MGO3 38 1.360000 24.310000 - 39 fe2 1 C2236 FE21 39 1.360000 55.850000 - 40 ao 1 C2236 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2237.gro b/package/ClayCode/data/data/UCS/CD21/C2237.gro deleted file mode 100644 index 91379782..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2237.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2237 - 40 - 1C2237OBO11 1 0.317 0.847 0.506 - 1C2237OBO44 2 -0.155 0.225 0.507 - 1C2237OBO77 3 -0.053 0.400 0.294 - 1C2237OBT88 4 -0.097 0.125 0.294 - 1C2237OBO55 5 0.202 0.848 0.294 - 1C2237OBO66 6 0.164 0.574 0.294 - 1C2237OBO33 7 0.062 0.399 0.506 - 1C2237OBO22 8 0.106 0.673 0.507 - 1C2237 OB34 9 -0.031 0.293 0.730 - 1C2237 OB14 10 0.316 0.988 0.729 - 1C2237 OB43 11 0.229 0.342 0.706 - 1C2237OBT85 12 -0.221 0.057 0.070 - 1C2237OBT78 13 -0.052 0.259 0.071 - 1C2237OBT58 14 0.035 0.008 0.095 - 1C2237 OB67 15 0.040 0.505 0.070 - 1C2237 OB56 16 0.209 0.707 0.071 - 1C2237 OB76 17 0.296 0.457 0.095 - 1C2237 OB12 18 0.229 0.742 0.730 - 1C2237 OB23 19 0.061 0.539 0.729 - 1C2237 OB21 20 0.490 0.790 0.706 - 1C2237 ST1 21 0.336 0.840 0.668 - 1C2237 ST4 22 -0.170 0.238 0.669 - 1C2237 ST7 23 -0.072 0.407 0.132 - 1C2237 AT8 24 -0.082 0.112 0.131 - 1C2237 ST5 25 0.183 0.856 0.132 - 1C2237 ST6 26 0.179 0.561 0.131 - 1C2237 ST3 27 0.081 0.391 0.668 - 1C2237 ST2 28 0.091 0.686 0.669 - 1C2237 HO3 29 0.084 0.120 0.595 - 1C2237 HO4 30 0.181 0.230 0.205 - 1C2237 HO2 31 0.441 0.679 0.205 - 1C2237 HO1 32 0.344 0.568 0.595 - 1C2237 OHS3 33 0.101 0.122 0.499 - 1C2237 OHS4 34 0.163 0.228 0.301 - 1C2237 OHS2 35 0.424 0.677 0.301 - 1C2237 OHS1 36 0.362 0.570 0.499 - 1C2237 AO4 37 0.260 0.101 0.400 - 1C2237 MGO3 38 0.004 0.249 0.400 - 1C2237 MGO1 39 0.265 0.698 0.400 - 1C2237 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2237.itp b/package/ClayCode/data/data/UCS/CD21/C2237.itp deleted file mode 100644 index 56c8fc18..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2237.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2237 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2237 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2237 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2237 OBO77 3 -1.186258 16.000000 - 4 obts 1 C2237 OBT88 4 -1.174258 16.000000 - 5 obos 1 C2237 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2237 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2237 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2237 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2237 OB34 9 -1.055458 16.000000 - 10 ob 1 C2237 OB14 10 -1.055458 16.000000 - 11 ob 1 C2237 OB43 11 -1.055458 16.000000 - 12 obts 1 C2237 OBT85 12 -1.174258 16.000000 - 13 obts 1 C2237 OBT78 13 -1.174258 16.000000 - 14 obts 1 C2237 OBT58 14 -1.174258 16.000000 - 15 ob 1 C2237 OB67 15 -1.055458 16.000000 - 16 ob 1 C2237 OB56 16 -1.055458 16.000000 - 17 ob 1 C2237 OB76 17 -1.055458 16.000000 - 18 ob 1 C2237 OB12 18 -1.055458 16.000000 - 19 ob 1 C2237 OB23 19 -1.055458 16.000000 - 20 ob 1 C2237 OB21 20 -1.055458 16.000000 - 21 st 1 C2237 ST1 21 2.100000 28.090000 - 22 st 1 C2237 ST4 22 2.100000 28.090000 - 23 st 1 C2237 ST7 23 2.100000 28.090000 - 24 at 1 C2237 AT8 24 1.575000 26.980000 - 25 st 1 C2237 ST5 25 2.100000 28.090000 - 26 st 1 C2237 ST6 26 2.100000 28.090000 - 27 st 1 C2237 ST3 27 2.100000 28.090000 - 28 st 1 C2237 ST2 28 2.100000 28.090000 - 29 ho 1 C2237 HO3 29 0.425000 1.008000 - 30 ho 1 C2237 HO4 30 0.425000 1.008000 - 31 ho 1 C2237 HO2 31 0.425000 1.008000 - 32 ho 1 C2237 HO1 32 0.425000 1.008000 - 33 ohs 1 C2237 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2237 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2237 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2237 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2237 AO4 37 1.575000 26.980000 - 38 mgo 1 C2237 MGO3 38 1.360000 24.310000 - 39 mgo 1 C2237 MGO1 39 1.360000 24.310000 - 40 ao 1 C2237 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2238.gro b/package/ClayCode/data/data/UCS/CD21/C2238.gro deleted file mode 100644 index 92aca83f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2238.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2238 - 40 - 1C2238OBT11 1 0.317 0.847 0.506 - 1C2238 OB44 2 -0.155 0.225 0.507 - 1C2238 OB77 3 -0.053 0.400 0.294 - 1C2238 OB88 4 -0.097 0.125 0.294 - 1C2238 OB55 5 0.202 0.848 0.294 - 1C2238OBT66 6 0.164 0.574 0.294 - 1C2238OBT33 7 0.062 0.399 0.506 - 1C2238 OB22 8 0.106 0.673 0.507 - 1C2238OBT34 9 -0.031 0.293 0.730 - 1C2238OBT14 10 0.316 0.988 0.729 - 1C2238OBT43 11 0.229 0.342 0.706 - 1C2238 OB85 12 -0.221 0.057 0.070 - 1C2238 OB78 13 -0.052 0.259 0.071 - 1C2238 OB58 14 0.035 0.008 0.095 - 1C2238OBT67 15 0.040 0.505 0.070 - 1C2238OBT56 16 0.209 0.707 0.071 - 1C2238OBT76 17 0.296 0.457 0.095 - 1C2238OBT12 18 0.229 0.742 0.730 - 1C2238OBT23 19 0.061 0.539 0.729 - 1C2238OBT21 20 0.490 0.790 0.706 - 1C2238 FET1 21 0.336 0.840 0.668 - 1C2238 ST4 22 -0.170 0.238 0.669 - 1C2238 ST7 23 -0.072 0.407 0.132 - 1C2238 ST8 24 -0.082 0.112 0.131 - 1C2238 ST5 25 0.183 0.856 0.132 - 1C2238 AT6 26 0.179 0.561 0.131 - 1C2238 FET3 27 0.081 0.391 0.668 - 1C2238 ST2 28 0.091 0.686 0.669 - 1C2238 HO3 29 0.084 0.120 0.595 - 1C2238 HO4 30 0.181 0.230 0.205 - 1C2238 HO2 31 0.441 0.679 0.205 - 1C2238 HO1 32 0.344 0.568 0.595 - 1C2238 OH3 33 0.101 0.122 0.499 - 1C2238 OH4 34 0.163 0.228 0.301 - 1C2238 OH2 35 0.424 0.677 0.301 - 1C2238 OH1 36 0.362 0.570 0.499 - 1C2238 AO4 37 0.260 0.101 0.400 - 1C2238 AO3 38 0.004 0.249 0.400 - 1C2238 AO1 39 0.265 0.698 0.400 - 1C2238 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2238.itp b/package/ClayCode/data/data/UCS/CD21/C2238.itp deleted file mode 100644 index 9cdef2b7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2238.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2238 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2238 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2238 OB44 2 -1.049975 16.000000 - 3 ob 1 C2238 OB77 3 -1.049975 16.000000 - 4 ob 1 C2238 OB88 4 -1.049975 16.000000 - 5 ob 1 C2238 OB55 5 -1.049975 16.000000 - 6 obts 1 C2238 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2238 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2238 OB22 8 -1.049975 16.000000 - 9 obts 1 C2238 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2238 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2238 OBT43 11 -1.168775 16.000000 - 12 ob 1 C2238 OB85 12 -1.049975 16.000000 - 13 ob 1 C2238 OB78 13 -1.049975 16.000000 - 14 ob 1 C2238 OB58 14 -1.049975 16.000000 - 15 obts 1 C2238 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2238 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2238 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2238 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2238 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2238 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2238 FET1 21 1.575000 55.850000 - 22 st 1 C2238 ST4 22 2.100000 28.090000 - 23 st 1 C2238 ST7 23 2.100000 28.090000 - 24 st 1 C2238 ST8 24 2.100000 28.090000 - 25 st 1 C2238 ST5 25 2.100000 28.090000 - 26 at 1 C2238 AT6 26 1.575000 26.980000 - 27 fet 1 C2238 FET3 27 1.575000 55.850000 - 28 st 1 C2238 ST2 28 2.100000 28.090000 - 29 ho 1 C2238 HO3 29 0.425000 1.008000 - 30 ho 1 C2238 HO4 30 0.425000 1.008000 - 31 ho 1 C2238 HO2 31 0.425000 1.008000 - 32 ho 1 C2238 HO1 32 0.425000 1.008000 - 33 oh 1 C2238 OH3 33 -0.949975 16.000000 - 34 oh 1 C2238 OH4 34 -0.949975 16.000000 - 35 oh 1 C2238 OH2 35 -0.949975 16.000000 - 36 oh 1 C2238 OH1 36 -0.949975 16.000000 - 37 ao 1 C2238 AO4 37 1.575000 26.980000 - 38 ao 1 C2238 AO3 38 1.575000 26.980000 - 39 ao 1 C2238 AO1 39 1.575000 26.980000 - 40 ao 1 C2238 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2239.gro b/package/ClayCode/data/data/UCS/CD21/C2239.gro deleted file mode 100644 index 29c246c7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2239.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2239 - 40 - 1C2239OBT11 1 0.317 0.847 0.506 - 1C2239 OB44 2 -0.155 0.225 0.507 - 1C2239 OB77 3 -0.053 0.400 0.294 - 1C2239OBT88 4 -0.097 0.125 0.294 - 1C2239 OB55 5 0.202 0.848 0.294 - 1C2239OBT66 6 0.164 0.574 0.294 - 1C2239 OB33 7 0.062 0.399 0.506 - 1C2239 OB22 8 0.106 0.673 0.507 - 1C2239 OB34 9 -0.031 0.293 0.730 - 1C2239OBT14 10 0.316 0.988 0.729 - 1C2239 OB43 11 0.229 0.342 0.706 - 1C2239OBT85 12 -0.221 0.057 0.070 - 1C2239OBT78 13 -0.052 0.259 0.071 - 1C2239OBT58 14 0.035 0.008 0.095 - 1C2239OBT67 15 0.040 0.505 0.070 - 1C2239OBT56 16 0.209 0.707 0.071 - 1C2239OBT76 17 0.296 0.457 0.095 - 1C2239OBT12 18 0.229 0.742 0.730 - 1C2239 OB23 19 0.061 0.539 0.729 - 1C2239OBT21 20 0.490 0.790 0.706 - 1C2239 FET1 21 0.336 0.840 0.668 - 1C2239 ST4 22 -0.170 0.238 0.669 - 1C2239 ST7 23 -0.072 0.407 0.132 - 1C2239 FET8 24 -0.082 0.112 0.131 - 1C2239 ST5 25 0.183 0.856 0.132 - 1C2239 AT6 26 0.179 0.561 0.131 - 1C2239 ST3 27 0.081 0.391 0.668 - 1C2239 ST2 28 0.091 0.686 0.669 - 1C2239 HO3 29 0.084 0.120 0.595 - 1C2239 HO4 30 0.181 0.230 0.205 - 1C2239 HO2 31 0.441 0.679 0.205 - 1C2239 HO1 32 0.344 0.568 0.595 - 1C2239 OH3 33 0.101 0.122 0.499 - 1C2239 OH4 34 0.163 0.228 0.301 - 1C2239 OH2 35 0.424 0.677 0.301 - 1C2239 OH1 36 0.362 0.570 0.499 - 1C2239 AO4 37 0.260 0.101 0.400 - 1C2239 AO3 38 0.004 0.249 0.400 - 1C2239 AO1 39 0.265 0.698 0.400 - 1C2239 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2239.itp b/package/ClayCode/data/data/UCS/CD21/C2239.itp deleted file mode 100644 index 44009021..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2239.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2239 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2239 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2239 OB44 2 -1.049975 16.000000 - 3 ob 1 C2239 OB77 3 -1.049975 16.000000 - 4 obts 1 C2239 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2239 OB55 5 -1.049975 16.000000 - 6 obts 1 C2239 OBT66 6 -1.168775 16.000000 - 7 ob 1 C2239 OB33 7 -1.049975 16.000000 - 8 ob 1 C2239 OB22 8 -1.049975 16.000000 - 9 ob 1 C2239 OB34 9 -1.049975 16.000000 - 10 obts 1 C2239 OBT14 10 -1.168775 16.000000 - 11 ob 1 C2239 OB43 11 -1.049975 16.000000 - 12 obts 1 C2239 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2239 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2239 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2239 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2239 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2239 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2239 OBT12 18 -1.168775 16.000000 - 19 ob 1 C2239 OB23 19 -1.049975 16.000000 - 20 obts 1 C2239 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2239 FET1 21 1.575000 55.850000 - 22 st 1 C2239 ST4 22 2.100000 28.090000 - 23 st 1 C2239 ST7 23 2.100000 28.090000 - 24 fet 1 C2239 FET8 24 1.575000 55.850000 - 25 st 1 C2239 ST5 25 2.100000 28.090000 - 26 at 1 C2239 AT6 26 1.575000 26.980000 - 27 st 1 C2239 ST3 27 2.100000 28.090000 - 28 st 1 C2239 ST2 28 2.100000 28.090000 - 29 ho 1 C2239 HO3 29 0.425000 1.008000 - 30 ho 1 C2239 HO4 30 0.425000 1.008000 - 31 ho 1 C2239 HO2 31 0.425000 1.008000 - 32 ho 1 C2239 HO1 32 0.425000 1.008000 - 33 oh 1 C2239 OH3 33 -0.949975 16.000000 - 34 oh 1 C2239 OH4 34 -0.949975 16.000000 - 35 oh 1 C2239 OH2 35 -0.949975 16.000000 - 36 oh 1 C2239 OH1 36 -0.949975 16.000000 - 37 ao 1 C2239 AO4 37 1.575000 26.980000 - 38 ao 1 C2239 AO3 38 1.575000 26.980000 - 39 ao 1 C2239 AO1 39 1.575000 26.980000 - 40 ao 1 C2239 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2240.gro b/package/ClayCode/data/data/UCS/CD21/C2240.gro deleted file mode 100644 index 103351a8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2240.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2240 - 40 - 1C2240OBT11 1 0.317 0.847 0.506 - 1C2240 OB44 2 -0.155 0.225 0.507 - 1C2240 OB77 3 -0.053 0.400 0.294 - 1C2240 OB88 4 -0.097 0.125 0.294 - 1C2240 OB55 5 0.202 0.848 0.294 - 1C2240OBT66 6 0.164 0.574 0.294 - 1C2240 OB33 7 0.062 0.399 0.506 - 1C2240 OB22 8 0.106 0.673 0.507 - 1C2240 OB34 9 -0.031 0.293 0.730 - 1C2240OBT14 10 0.316 0.988 0.729 - 1C2240 OB43 11 0.229 0.342 0.706 - 1C2240 OB85 12 -0.221 0.057 0.070 - 1C2240 OB78 13 -0.052 0.259 0.071 - 1C2240 OB58 14 0.035 0.008 0.095 - 1C2240OBT67 15 0.040 0.505 0.070 - 1C2240OBT56 16 0.209 0.707 0.071 - 1C2240OBT76 17 0.296 0.457 0.095 - 1C2240OBT12 18 0.229 0.742 0.730 - 1C2240 OB23 19 0.061 0.539 0.729 - 1C2240OBT21 20 0.490 0.790 0.706 - 1C2240 FET1 21 0.336 0.840 0.668 - 1C2240 ST4 22 -0.170 0.238 0.669 - 1C2240 ST7 23 -0.072 0.407 0.132 - 1C2240 ST8 24 -0.082 0.112 0.131 - 1C2240 ST5 25 0.183 0.856 0.132 - 1C2240 AT6 26 0.179 0.561 0.131 - 1C2240 ST3 27 0.081 0.391 0.668 - 1C2240 ST2 28 0.091 0.686 0.669 - 1C2240 HO3 29 0.084 0.120 0.595 - 1C2240 HO4 30 0.181 0.230 0.205 - 1C2240 HO2 31 0.441 0.679 0.205 - 1C2240 HO1 32 0.344 0.568 0.595 - 1C2240 OH3 33 0.101 0.122 0.499 - 1C2240 OH4 34 0.163 0.228 0.301 - 1C2240 OH2 35 0.424 0.677 0.301 - 1C2240 OH1 36 0.362 0.570 0.499 - 1C2240 AO4 37 0.260 0.101 0.400 - 1C2240 FEO3 38 0.004 0.249 0.400 - 1C2240 AO1 39 0.265 0.698 0.400 - 1C2240 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2240.itp b/package/ClayCode/data/data/UCS/CD21/C2240.itp deleted file mode 100644 index 6bf72b23..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2240.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2240 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2240 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2240 OB44 2 -1.049983 16.000000 - 3 ob 1 C2240 OB77 3 -1.049983 16.000000 - 4 ob 1 C2240 OB88 4 -1.049983 16.000000 - 5 ob 1 C2240 OB55 5 -1.049983 16.000000 - 6 obts 1 C2240 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2240 OB33 7 -1.049983 16.000000 - 8 ob 1 C2240 OB22 8 -1.049983 16.000000 - 9 ob 1 C2240 OB34 9 -1.049983 16.000000 - 10 obts 1 C2240 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2240 OB43 11 -1.049983 16.000000 - 12 ob 1 C2240 OB85 12 -1.049983 16.000000 - 13 ob 1 C2240 OB78 13 -1.049983 16.000000 - 14 ob 1 C2240 OB58 14 -1.049983 16.000000 - 15 obts 1 C2240 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2240 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2240 OBT76 17 -1.168783 16.000000 - 18 obts 1 C2240 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2240 OB23 19 -1.049983 16.000000 - 20 obts 1 C2240 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2240 FET1 21 1.575000 55.850000 - 22 st 1 C2240 ST4 22 2.100000 28.090000 - 23 st 1 C2240 ST7 23 2.100000 28.090000 - 24 st 1 C2240 ST8 24 2.100000 28.090000 - 25 st 1 C2240 ST5 25 2.100000 28.090000 - 26 at 1 C2240 AT6 26 1.575000 26.980000 - 27 st 1 C2240 ST3 27 2.100000 28.090000 - 28 st 1 C2240 ST2 28 2.100000 28.090000 - 29 ho 1 C2240 HO3 29 0.425000 1.008000 - 30 ho 1 C2240 HO4 30 0.425000 1.008000 - 31 ho 1 C2240 HO2 31 0.425000 1.008000 - 32 ho 1 C2240 HO1 32 0.425000 1.008000 - 33 oh 1 C2240 OH3 33 -0.949985 16.000000 - 34 oh 1 C2240 OH4 34 -0.949985 16.000000 - 35 oh 1 C2240 OH2 35 -0.949985 16.000000 - 36 oh 1 C2240 OH1 36 -0.949985 16.000000 - 37 ao 1 C2240 AO4 37 1.575000 26.980000 - 38 feo 1 C2240 FEO3 38 1.575000 55.850000 - 39 ao 1 C2240 AO1 39 1.575000 26.980000 - 40 ao 1 C2240 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2241.gro b/package/ClayCode/data/data/UCS/CD21/C2241.gro deleted file mode 100644 index fd0dc6ce..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2241.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2241 - 40 - 1C2241OBT11 1 0.317 0.847 0.506 - 1C2241 OB44 2 -0.155 0.225 0.507 - 1C2241 OB77 3 -0.053 0.400 0.294 - 1C2241 OB88 4 -0.097 0.125 0.294 - 1C2241 OB55 5 0.202 0.848 0.294 - 1C2241OBT66 6 0.164 0.574 0.294 - 1C2241 OB33 7 0.062 0.399 0.506 - 1C2241 OB22 8 0.106 0.673 0.507 - 1C2241 OB34 9 -0.031 0.293 0.730 - 1C2241OBT14 10 0.316 0.988 0.729 - 1C2241 OB43 11 0.229 0.342 0.706 - 1C2241 OB85 12 -0.221 0.057 0.070 - 1C2241 OB78 13 -0.052 0.259 0.071 - 1C2241 OB58 14 0.035 0.008 0.095 - 1C2241OBT67 15 0.040 0.505 0.070 - 1C2241OBT56 16 0.209 0.707 0.071 - 1C2241OBT76 17 0.296 0.457 0.095 - 1C2241OBT12 18 0.229 0.742 0.730 - 1C2241 OB23 19 0.061 0.539 0.729 - 1C2241OBT21 20 0.490 0.790 0.706 - 1C2241 FET1 21 0.336 0.840 0.668 - 1C2241 ST4 22 -0.170 0.238 0.669 - 1C2241 ST7 23 -0.072 0.407 0.132 - 1C2241 ST8 24 -0.082 0.112 0.131 - 1C2241 ST5 25 0.183 0.856 0.132 - 1C2241 AT6 26 0.179 0.561 0.131 - 1C2241 ST3 27 0.081 0.391 0.668 - 1C2241 ST2 28 0.091 0.686 0.669 - 1C2241 HO3 29 0.084 0.120 0.595 - 1C2241 HO4 30 0.181 0.230 0.205 - 1C2241 HO2 31 0.441 0.679 0.205 - 1C2241 HO1 32 0.344 0.568 0.595 - 1C2241 OH3 33 0.101 0.122 0.499 - 1C2241 OH4 34 0.163 0.228 0.301 - 1C2241 OH2 35 0.424 0.677 0.301 - 1C2241 OH1 36 0.362 0.570 0.499 - 1C2241 AO4 37 0.260 0.101 0.400 - 1C2241 AO3 38 0.004 0.249 0.400 - 1C2241 FEO1 39 0.265 0.698 0.400 - 1C2241 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2241.itp b/package/ClayCode/data/data/UCS/CD21/C2241.itp deleted file mode 100644 index b1836bb1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2241.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2241 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2241 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2241 OB44 2 -1.049983 16.000000 - 3 ob 1 C2241 OB77 3 -1.049983 16.000000 - 4 ob 1 C2241 OB88 4 -1.049983 16.000000 - 5 ob 1 C2241 OB55 5 -1.049983 16.000000 - 6 obts 1 C2241 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2241 OB33 7 -1.049983 16.000000 - 8 ob 1 C2241 OB22 8 -1.049983 16.000000 - 9 ob 1 C2241 OB34 9 -1.049983 16.000000 - 10 obts 1 C2241 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2241 OB43 11 -1.049983 16.000000 - 12 ob 1 C2241 OB85 12 -1.049983 16.000000 - 13 ob 1 C2241 OB78 13 -1.049983 16.000000 - 14 ob 1 C2241 OB58 14 -1.049983 16.000000 - 15 obts 1 C2241 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2241 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2241 OBT76 17 -1.168783 16.000000 - 18 obts 1 C2241 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2241 OB23 19 -1.049983 16.000000 - 20 obts 1 C2241 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2241 FET1 21 1.575000 55.850000 - 22 st 1 C2241 ST4 22 2.100000 28.090000 - 23 st 1 C2241 ST7 23 2.100000 28.090000 - 24 st 1 C2241 ST8 24 2.100000 28.090000 - 25 st 1 C2241 ST5 25 2.100000 28.090000 - 26 at 1 C2241 AT6 26 1.575000 26.980000 - 27 st 1 C2241 ST3 27 2.100000 28.090000 - 28 st 1 C2241 ST2 28 2.100000 28.090000 - 29 ho 1 C2241 HO3 29 0.425000 1.008000 - 30 ho 1 C2241 HO4 30 0.425000 1.008000 - 31 ho 1 C2241 HO2 31 0.425000 1.008000 - 32 ho 1 C2241 HO1 32 0.425000 1.008000 - 33 oh 1 C2241 OH3 33 -0.949985 16.000000 - 34 oh 1 C2241 OH4 34 -0.949985 16.000000 - 35 oh 1 C2241 OH2 35 -0.949985 16.000000 - 36 oh 1 C2241 OH1 36 -0.949985 16.000000 - 37 ao 1 C2241 AO4 37 1.575000 26.980000 - 38 ao 1 C2241 AO3 38 1.575000 26.980000 - 39 feo 1 C2241 FEO1 39 1.575000 55.850000 - 40 ao 1 C2241 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2242.gro b/package/ClayCode/data/data/UCS/CD21/C2242.gro deleted file mode 100644 index 0485158a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2242.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2242 - 40 - 1C2242OBT11 1 0.317 0.847 0.506 - 1C2242OBO44 2 -0.155 0.225 0.507 - 1C2242OBO77 3 -0.053 0.400 0.294 - 1C2242OBO88 4 -0.097 0.125 0.294 - 1C2242 OB55 5 0.202 0.848 0.294 - 1C2242OBT66 6 0.164 0.574 0.294 - 1C2242OBO33 7 0.062 0.399 0.506 - 1C2242 OB22 8 0.106 0.673 0.507 - 1C2242 OB34 9 -0.031 0.293 0.730 - 1C2242OBT14 10 0.316 0.988 0.729 - 1C2242 OB43 11 0.229 0.342 0.706 - 1C2242 OB85 12 -0.221 0.057 0.070 - 1C2242 OB78 13 -0.052 0.259 0.071 - 1C2242 OB58 14 0.035 0.008 0.095 - 1C2242OBT67 15 0.040 0.505 0.070 - 1C2242OBT56 16 0.209 0.707 0.071 - 1C2242OBT76 17 0.296 0.457 0.095 - 1C2242OBT12 18 0.229 0.742 0.730 - 1C2242 OB23 19 0.061 0.539 0.729 - 1C2242OBT21 20 0.490 0.790 0.706 - 1C2242 FET1 21 0.336 0.840 0.668 - 1C2242 ST4 22 -0.170 0.238 0.669 - 1C2242 ST7 23 -0.072 0.407 0.132 - 1C2242 ST8 24 -0.082 0.112 0.131 - 1C2242 ST5 25 0.183 0.856 0.132 - 1C2242 AT6 26 0.179 0.561 0.131 - 1C2242 ST3 27 0.081 0.391 0.668 - 1C2242 ST2 28 0.091 0.686 0.669 - 1C2242 HO3 29 0.084 0.120 0.595 - 1C2242 HO4 30 0.181 0.230 0.205 - 1C2242 HO2 31 0.441 0.679 0.205 - 1C2242 HO1 32 0.344 0.568 0.595 - 1C2242 OHS3 33 0.101 0.122 0.499 - 1C2242 OHS4 34 0.163 0.228 0.301 - 1C2242 OH2 35 0.424 0.677 0.301 - 1C2242 OH1 36 0.362 0.570 0.499 - 1C2242 AO4 37 0.260 0.101 0.400 - 1C2242 FE23 38 0.004 0.249 0.400 - 1C2242 AO1 39 0.265 0.698 0.400 - 1C2242 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2242.itp b/package/ClayCode/data/data/UCS/CD21/C2242.itp deleted file mode 100644 index 1d71e119..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2242.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2242 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2242 OBT11 1 -1.168792 16.000000 - 2 obos 1 C2242 OBO44 2 -1.180792 16.000000 - 3 obos 1 C2242 OBO77 3 -1.180792 16.000000 - 4 obos 1 C2242 OBO88 4 -1.180792 16.000000 - 5 ob 1 C2242 OB55 5 -1.049992 16.000000 - 6 obts 1 C2242 OBT66 6 -1.168792 16.000000 - 7 obos 1 C2242 OBO33 7 -1.180792 16.000000 - 8 ob 1 C2242 OB22 8 -1.049992 16.000000 - 9 ob 1 C2242 OB34 9 -1.049992 16.000000 - 10 obts 1 C2242 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2242 OB43 11 -1.049992 16.000000 - 12 ob 1 C2242 OB85 12 -1.049992 16.000000 - 13 ob 1 C2242 OB78 13 -1.049992 16.000000 - 14 ob 1 C2242 OB58 14 -1.049992 16.000000 - 15 obts 1 C2242 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2242 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2242 OBT76 17 -1.168792 16.000000 - 18 obts 1 C2242 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2242 OB23 19 -1.049992 16.000000 - 20 obts 1 C2242 OBT21 20 -1.168792 16.000000 - 21 fet 1 C2242 FET1 21 1.575000 55.850000 - 22 st 1 C2242 ST4 22 2.100000 28.090000 - 23 st 1 C2242 ST7 23 2.100000 28.090000 - 24 st 1 C2242 ST8 24 2.100000 28.090000 - 25 st 1 C2242 ST5 25 2.100000 28.090000 - 26 at 1 C2242 AT6 26 1.575000 26.980000 - 27 st 1 C2242 ST3 27 2.100000 28.090000 - 28 st 1 C2242 ST2 28 2.100000 28.090000 - 29 ho 1 C2242 HO3 29 0.425000 1.008000 - 30 ho 1 C2242 HO4 30 0.425000 1.008000 - 31 ho 1 C2242 HO2 31 0.425000 1.008000 - 32 ho 1 C2242 HO1 32 0.425000 1.008000 - 33 ohs 1 C2242 OHS3 33 -1.080790 16.000000 - 34 ohs 1 C2242 OHS4 34 -1.080790 16.000000 - 35 oh 1 C2242 OH2 35 -0.949990 16.000000 - 36 oh 1 C2242 OH1 36 -0.949990 16.000000 - 37 ao 1 C2242 AO4 37 1.575000 26.980000 - 38 fe2 1 C2242 FE23 38 1.360000 55.850000 - 39 ao 1 C2242 AO1 39 1.575000 26.980000 - 40 ao 1 C2242 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2243.gro b/package/ClayCode/data/data/UCS/CD21/C2243.gro deleted file mode 100644 index 2c46d439..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2243.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2243 - 40 - 1C2243OBT11 1 0.317 0.847 0.506 - 1C2243 OB44 2 -0.155 0.225 0.507 - 1C2243 OB77 3 -0.053 0.400 0.294 - 1C2243 OB88 4 -0.097 0.125 0.294 - 1C2243OBO55 5 0.202 0.848 0.294 - 1C2243OBT66 6 0.164 0.574 0.294 - 1C2243 OB33 7 0.062 0.399 0.506 - 1C2243OBO22 8 0.106 0.673 0.507 - 1C2243 OB34 9 -0.031 0.293 0.730 - 1C2243OBT14 10 0.316 0.988 0.729 - 1C2243 OB43 11 0.229 0.342 0.706 - 1C2243 OB85 12 -0.221 0.057 0.070 - 1C2243 OB78 13 -0.052 0.259 0.071 - 1C2243 OB58 14 0.035 0.008 0.095 - 1C2243OBT67 15 0.040 0.505 0.070 - 1C2243OBT56 16 0.209 0.707 0.071 - 1C2243OBT76 17 0.296 0.457 0.095 - 1C2243OBT12 18 0.229 0.742 0.730 - 1C2243 OB23 19 0.061 0.539 0.729 - 1C2243OBT21 20 0.490 0.790 0.706 - 1C2243 FET1 21 0.336 0.840 0.668 - 1C2243 ST4 22 -0.170 0.238 0.669 - 1C2243 ST7 23 -0.072 0.407 0.132 - 1C2243 ST8 24 -0.082 0.112 0.131 - 1C2243 ST5 25 0.183 0.856 0.132 - 1C2243 AT6 26 0.179 0.561 0.131 - 1C2243 ST3 27 0.081 0.391 0.668 - 1C2243 ST2 28 0.091 0.686 0.669 - 1C2243 HO3 29 0.084 0.120 0.595 - 1C2243 HO4 30 0.181 0.230 0.205 - 1C2243 HO2 31 0.441 0.679 0.205 - 1C2243 HO1 32 0.344 0.568 0.595 - 1C2243 OH3 33 0.101 0.122 0.499 - 1C2243 OH4 34 0.163 0.228 0.301 - 1C2243 OHS2 35 0.424 0.677 0.301 - 1C2243 OHS1 36 0.362 0.570 0.499 - 1C2243 AO4 37 0.260 0.101 0.400 - 1C2243 AO3 38 0.004 0.249 0.400 - 1C2243 FE21 39 0.265 0.698 0.400 - 1C2243 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2243.itp b/package/ClayCode/data/data/UCS/CD21/C2243.itp deleted file mode 100644 index a71f6847..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2243.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2243 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2243 OBT11 1 -1.179692 16.000000 - 2 ob 1 C2243 OB44 2 -1.060892 16.000000 - 3 ob 1 C2243 OB77 3 -1.060892 16.000000 - 4 ob 1 C2243 OB88 4 -1.060892 16.000000 - 5 obos 1 C2243 OBO55 5 -1.191692 16.000000 - 6 obts 1 C2243 OBT66 6 -1.179692 16.000000 - 7 ob 1 C2243 OB33 7 -1.060892 16.000000 - 8 obos 1 C2243 OBO22 8 -1.191692 16.000000 - 9 ob 1 C2243 OB34 9 -1.060892 16.000000 - 10 obts 1 C2243 OBT14 10 -1.179692 16.000000 - 11 ob 1 C2243 OB43 11 -1.060892 16.000000 - 12 ob 1 C2243 OB85 12 -1.060892 16.000000 - 13 ob 1 C2243 OB78 13 -1.060892 16.000000 - 14 ob 1 C2243 OB58 14 -1.060892 16.000000 - 15 obts 1 C2243 OBT67 15 -1.179692 16.000000 - 16 obts 1 C2243 OBT56 16 -1.179692 16.000000 - 17 obts 1 C2243 OBT76 17 -1.179692 16.000000 - 18 obts 1 C2243 OBT12 18 -1.179692 16.000000 - 19 ob 1 C2243 OB23 19 -1.060892 16.000000 - 20 obts 1 C2243 OBT21 20 -1.179692 16.000000 - 21 fet 1 C2243 FET1 21 1.575000 55.850000 - 22 st 1 C2243 ST4 22 2.100000 28.090000 - 23 st 1 C2243 ST7 23 2.100000 28.090000 - 24 st 1 C2243 ST8 24 2.100000 28.090000 - 25 st 1 C2243 ST5 25 2.100000 28.090000 - 26 at 1 C2243 AT6 26 1.575000 26.980000 - 27 st 1 C2243 ST3 27 2.100000 28.090000 - 28 st 1 C2243 ST2 28 2.100000 28.090000 - 29 ho 1 C2243 HO3 29 0.425000 1.008000 - 30 ho 1 C2243 HO4 30 0.425000 1.008000 - 31 ho 1 C2243 HO2 31 0.425000 1.008000 - 32 ho 1 C2243 HO1 32 0.425000 1.008000 - 33 oh 1 C2243 OH3 33 -0.960890 16.000000 - 34 oh 1 C2243 OH4 34 -0.960890 16.000000 - 35 ohs 1 C2243 OHS2 35 -1.091690 16.000000 - 36 ohs 1 C2243 OHS1 36 -1.091690 16.000000 - 37 ao 1 C2243 AO4 37 1.575000 26.980000 - 38 ao 1 C2243 AO3 38 1.575000 26.980000 - 39 fe2 1 C2243 FE21 39 1.360000 55.850000 - 40 ao 1 C2243 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2244.gro b/package/ClayCode/data/data/UCS/CD21/C2244.gro deleted file mode 100644 index a54197d2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2244.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2244 - 40 - 1C2244OBT11 1 0.317 0.847 0.506 - 1C2244OBO44 2 -0.155 0.225 0.507 - 1C2244OBO77 3 -0.053 0.400 0.294 - 1C2244OBO88 4 -0.097 0.125 0.294 - 1C2244 OB55 5 0.202 0.848 0.294 - 1C2244OBT66 6 0.164 0.574 0.294 - 1C2244OBO33 7 0.062 0.399 0.506 - 1C2244 OB22 8 0.106 0.673 0.507 - 1C2244 OB34 9 -0.031 0.293 0.730 - 1C2244OBT14 10 0.316 0.988 0.729 - 1C2244 OB43 11 0.229 0.342 0.706 - 1C2244 OB85 12 -0.221 0.057 0.070 - 1C2244 OB78 13 -0.052 0.259 0.071 - 1C2244 OB58 14 0.035 0.008 0.095 - 1C2244OBT67 15 0.040 0.505 0.070 - 1C2244OBT56 16 0.209 0.707 0.071 - 1C2244OBT76 17 0.296 0.457 0.095 - 1C2244OBT12 18 0.229 0.742 0.730 - 1C2244 OB23 19 0.061 0.539 0.729 - 1C2244OBT21 20 0.490 0.790 0.706 - 1C2244 FET1 21 0.336 0.840 0.668 - 1C2244 ST4 22 -0.170 0.238 0.669 - 1C2244 ST7 23 -0.072 0.407 0.132 - 1C2244 ST8 24 -0.082 0.112 0.131 - 1C2244 ST5 25 0.183 0.856 0.132 - 1C2244 AT6 26 0.179 0.561 0.131 - 1C2244 ST3 27 0.081 0.391 0.668 - 1C2244 ST2 28 0.091 0.686 0.669 - 1C2244 HO3 29 0.084 0.120 0.595 - 1C2244 HO4 30 0.181 0.230 0.205 - 1C2244 HO2 31 0.441 0.679 0.205 - 1C2244 HO1 32 0.344 0.568 0.595 - 1C2244 OHS3 33 0.101 0.122 0.499 - 1C2244 OHS4 34 0.163 0.228 0.301 - 1C2244 OH2 35 0.424 0.677 0.301 - 1C2244 OH1 36 0.362 0.570 0.499 - 1C2244 AO4 37 0.260 0.101 0.400 - 1C2244 MGO3 38 0.004 0.249 0.400 - 1C2244 AO1 39 0.265 0.698 0.400 - 1C2244 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2244.itp b/package/ClayCode/data/data/UCS/CD21/C2244.itp deleted file mode 100644 index 855ed4ee..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2244.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2244 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2244 OBT11 1 -1.168792 16.000000 - 2 obos 1 C2244 OBO44 2 -1.180792 16.000000 - 3 obos 1 C2244 OBO77 3 -1.180792 16.000000 - 4 obos 1 C2244 OBO88 4 -1.180792 16.000000 - 5 ob 1 C2244 OB55 5 -1.049992 16.000000 - 6 obts 1 C2244 OBT66 6 -1.168792 16.000000 - 7 obos 1 C2244 OBO33 7 -1.180792 16.000000 - 8 ob 1 C2244 OB22 8 -1.049992 16.000000 - 9 ob 1 C2244 OB34 9 -1.049992 16.000000 - 10 obts 1 C2244 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2244 OB43 11 -1.049992 16.000000 - 12 ob 1 C2244 OB85 12 -1.049992 16.000000 - 13 ob 1 C2244 OB78 13 -1.049992 16.000000 - 14 ob 1 C2244 OB58 14 -1.049992 16.000000 - 15 obts 1 C2244 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2244 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2244 OBT76 17 -1.168792 16.000000 - 18 obts 1 C2244 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2244 OB23 19 -1.049992 16.000000 - 20 obts 1 C2244 OBT21 20 -1.168792 16.000000 - 21 fet 1 C2244 FET1 21 1.575000 55.850000 - 22 st 1 C2244 ST4 22 2.100000 28.090000 - 23 st 1 C2244 ST7 23 2.100000 28.090000 - 24 st 1 C2244 ST8 24 2.100000 28.090000 - 25 st 1 C2244 ST5 25 2.100000 28.090000 - 26 at 1 C2244 AT6 26 1.575000 26.980000 - 27 st 1 C2244 ST3 27 2.100000 28.090000 - 28 st 1 C2244 ST2 28 2.100000 28.090000 - 29 ho 1 C2244 HO3 29 0.425000 1.008000 - 30 ho 1 C2244 HO4 30 0.425000 1.008000 - 31 ho 1 C2244 HO2 31 0.425000 1.008000 - 32 ho 1 C2244 HO1 32 0.425000 1.008000 - 33 ohs 1 C2244 OHS3 33 -1.080790 16.000000 - 34 ohs 1 C2244 OHS4 34 -1.080790 16.000000 - 35 oh 1 C2244 OH2 35 -0.949990 16.000000 - 36 oh 1 C2244 OH1 36 -0.949990 16.000000 - 37 ao 1 C2244 AO4 37 1.575000 26.980000 - 38 mgo 1 C2244 MGO3 38 1.360000 24.310000 - 39 ao 1 C2244 AO1 39 1.575000 26.980000 - 40 ao 1 C2244 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2245.gro b/package/ClayCode/data/data/UCS/CD21/C2245.gro deleted file mode 100644 index 3d143429..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2245.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2245 - 40 - 1C2245OBT11 1 0.317 0.847 0.506 - 1C2245 OB44 2 -0.155 0.225 0.507 - 1C2245 OB77 3 -0.053 0.400 0.294 - 1C2245 OB88 4 -0.097 0.125 0.294 - 1C2245OBO55 5 0.202 0.848 0.294 - 1C2245OBT66 6 0.164 0.574 0.294 - 1C2245 OB33 7 0.062 0.399 0.506 - 1C2245OBO22 8 0.106 0.673 0.507 - 1C2245 OB34 9 -0.031 0.293 0.730 - 1C2245OBT14 10 0.316 0.988 0.729 - 1C2245 OB43 11 0.229 0.342 0.706 - 1C2245 OB85 12 -0.221 0.057 0.070 - 1C2245 OB78 13 -0.052 0.259 0.071 - 1C2245 OB58 14 0.035 0.008 0.095 - 1C2245OBT67 15 0.040 0.505 0.070 - 1C2245OBT56 16 0.209 0.707 0.071 - 1C2245OBT76 17 0.296 0.457 0.095 - 1C2245OBT12 18 0.229 0.742 0.730 - 1C2245 OB23 19 0.061 0.539 0.729 - 1C2245OBT21 20 0.490 0.790 0.706 - 1C2245 FET1 21 0.336 0.840 0.668 - 1C2245 ST4 22 -0.170 0.238 0.669 - 1C2245 ST7 23 -0.072 0.407 0.132 - 1C2245 ST8 24 -0.082 0.112 0.131 - 1C2245 ST5 25 0.183 0.856 0.132 - 1C2245 AT6 26 0.179 0.561 0.131 - 1C2245 ST3 27 0.081 0.391 0.668 - 1C2245 ST2 28 0.091 0.686 0.669 - 1C2245 HO3 29 0.084 0.120 0.595 - 1C2245 HO4 30 0.181 0.230 0.205 - 1C2245 HO2 31 0.441 0.679 0.205 - 1C2245 HO1 32 0.344 0.568 0.595 - 1C2245 OH3 33 0.101 0.122 0.499 - 1C2245 OH4 34 0.163 0.228 0.301 - 1C2245 OHS2 35 0.424 0.677 0.301 - 1C2245 OHS1 36 0.362 0.570 0.499 - 1C2245 AO4 37 0.260 0.101 0.400 - 1C2245 AO3 38 0.004 0.249 0.400 - 1C2245 MGO1 39 0.265 0.698 0.400 - 1C2245 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2245.itp b/package/ClayCode/data/data/UCS/CD21/C2245.itp deleted file mode 100644 index eb835993..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2245.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2245 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2245 OBT11 1 -1.179692 16.000000 - 2 ob 1 C2245 OB44 2 -1.060892 16.000000 - 3 ob 1 C2245 OB77 3 -1.060892 16.000000 - 4 ob 1 C2245 OB88 4 -1.060892 16.000000 - 5 obos 1 C2245 OBO55 5 -1.191692 16.000000 - 6 obts 1 C2245 OBT66 6 -1.179692 16.000000 - 7 ob 1 C2245 OB33 7 -1.060892 16.000000 - 8 obos 1 C2245 OBO22 8 -1.191692 16.000000 - 9 ob 1 C2245 OB34 9 -1.060892 16.000000 - 10 obts 1 C2245 OBT14 10 -1.179692 16.000000 - 11 ob 1 C2245 OB43 11 -1.060892 16.000000 - 12 ob 1 C2245 OB85 12 -1.060892 16.000000 - 13 ob 1 C2245 OB78 13 -1.060892 16.000000 - 14 ob 1 C2245 OB58 14 -1.060892 16.000000 - 15 obts 1 C2245 OBT67 15 -1.179692 16.000000 - 16 obts 1 C2245 OBT56 16 -1.179692 16.000000 - 17 obts 1 C2245 OBT76 17 -1.179692 16.000000 - 18 obts 1 C2245 OBT12 18 -1.179692 16.000000 - 19 ob 1 C2245 OB23 19 -1.060892 16.000000 - 20 obts 1 C2245 OBT21 20 -1.179692 16.000000 - 21 fet 1 C2245 FET1 21 1.575000 55.850000 - 22 st 1 C2245 ST4 22 2.100000 28.090000 - 23 st 1 C2245 ST7 23 2.100000 28.090000 - 24 st 1 C2245 ST8 24 2.100000 28.090000 - 25 st 1 C2245 ST5 25 2.100000 28.090000 - 26 at 1 C2245 AT6 26 1.575000 26.980000 - 27 st 1 C2245 ST3 27 2.100000 28.090000 - 28 st 1 C2245 ST2 28 2.100000 28.090000 - 29 ho 1 C2245 HO3 29 0.425000 1.008000 - 30 ho 1 C2245 HO4 30 0.425000 1.008000 - 31 ho 1 C2245 HO2 31 0.425000 1.008000 - 32 ho 1 C2245 HO1 32 0.425000 1.008000 - 33 oh 1 C2245 OH3 33 -0.960890 16.000000 - 34 oh 1 C2245 OH4 34 -0.960890 16.000000 - 35 ohs 1 C2245 OHS2 35 -1.091690 16.000000 - 36 ohs 1 C2245 OHS1 36 -1.091690 16.000000 - 37 ao 1 C2245 AO4 37 1.575000 26.980000 - 38 ao 1 C2245 AO3 38 1.575000 26.980000 - 39 mgo 1 C2245 MGO1 39 1.360000 24.310000 - 40 ao 1 C2245 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2246.gro b/package/ClayCode/data/data/UCS/CD21/C2246.gro deleted file mode 100644 index 5d4149cd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2246.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2246 - 40 - 1C2246 OB11 1 0.317 0.847 0.506 - 1C2246 OB44 2 -0.155 0.225 0.507 - 1C2246 OB77 3 -0.053 0.400 0.294 - 1C2246OBT88 4 -0.097 0.125 0.294 - 1C2246 OB55 5 0.202 0.848 0.294 - 1C2246OBT66 6 0.164 0.574 0.294 - 1C2246OBT33 7 0.062 0.399 0.506 - 1C2246 OB22 8 0.106 0.673 0.507 - 1C2246OBT34 9 -0.031 0.293 0.730 - 1C2246 OB14 10 0.316 0.988 0.729 - 1C2246OBT43 11 0.229 0.342 0.706 - 1C2246OBT85 12 -0.221 0.057 0.070 - 1C2246OBT78 13 -0.052 0.259 0.071 - 1C2246OBT58 14 0.035 0.008 0.095 - 1C2246OBT67 15 0.040 0.505 0.070 - 1C2246OBT56 16 0.209 0.707 0.071 - 1C2246OBT76 17 0.296 0.457 0.095 - 1C2246 OB12 18 0.229 0.742 0.730 - 1C2246OBT23 19 0.061 0.539 0.729 - 1C2246 OB21 20 0.490 0.790 0.706 - 1C2246 ST1 21 0.336 0.840 0.668 - 1C2246 ST4 22 -0.170 0.238 0.669 - 1C2246 ST7 23 -0.072 0.407 0.132 - 1C2246 FET8 24 -0.082 0.112 0.131 - 1C2246 ST5 25 0.183 0.856 0.132 - 1C2246 AT6 26 0.179 0.561 0.131 - 1C2246 FET3 27 0.081 0.391 0.668 - 1C2246 ST2 28 0.091 0.686 0.669 - 1C2246 HO3 29 0.084 0.120 0.595 - 1C2246 HO4 30 0.181 0.230 0.205 - 1C2246 HO2 31 0.441 0.679 0.205 - 1C2246 HO1 32 0.344 0.568 0.595 - 1C2246 OH3 33 0.101 0.122 0.499 - 1C2246 OH4 34 0.163 0.228 0.301 - 1C2246 OH2 35 0.424 0.677 0.301 - 1C2246 OH1 36 0.362 0.570 0.499 - 1C2246 AO4 37 0.260 0.101 0.400 - 1C2246 AO3 38 0.004 0.249 0.400 - 1C2246 AO1 39 0.265 0.698 0.400 - 1C2246 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2246.itp b/package/ClayCode/data/data/UCS/CD21/C2246.itp deleted file mode 100644 index f5ffde7d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2246.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2246 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2246 OB11 1 -1.049975 16.000000 - 2 ob 1 C2246 OB44 2 -1.049975 16.000000 - 3 ob 1 C2246 OB77 3 -1.049975 16.000000 - 4 obts 1 C2246 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2246 OB55 5 -1.049975 16.000000 - 6 obts 1 C2246 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2246 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2246 OB22 8 -1.049975 16.000000 - 9 obts 1 C2246 OBT34 9 -1.168775 16.000000 - 10 ob 1 C2246 OB14 10 -1.049975 16.000000 - 11 obts 1 C2246 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2246 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2246 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2246 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2246 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2246 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2246 OBT76 17 -1.168775 16.000000 - 18 ob 1 C2246 OB12 18 -1.049975 16.000000 - 19 obts 1 C2246 OBT23 19 -1.168775 16.000000 - 20 ob 1 C2246 OB21 20 -1.049975 16.000000 - 21 st 1 C2246 ST1 21 2.100000 28.090000 - 22 st 1 C2246 ST4 22 2.100000 28.090000 - 23 st 1 C2246 ST7 23 2.100000 28.090000 - 24 fet 1 C2246 FET8 24 1.575000 55.850000 - 25 st 1 C2246 ST5 25 2.100000 28.090000 - 26 at 1 C2246 AT6 26 1.575000 26.980000 - 27 fet 1 C2246 FET3 27 1.575000 55.850000 - 28 st 1 C2246 ST2 28 2.100000 28.090000 - 29 ho 1 C2246 HO3 29 0.425000 1.008000 - 30 ho 1 C2246 HO4 30 0.425000 1.008000 - 31 ho 1 C2246 HO2 31 0.425000 1.008000 - 32 ho 1 C2246 HO1 32 0.425000 1.008000 - 33 oh 1 C2246 OH3 33 -0.949975 16.000000 - 34 oh 1 C2246 OH4 34 -0.949975 16.000000 - 35 oh 1 C2246 OH2 35 -0.949975 16.000000 - 36 oh 1 C2246 OH1 36 -0.949975 16.000000 - 37 ao 1 C2246 AO4 37 1.575000 26.980000 - 38 ao 1 C2246 AO3 38 1.575000 26.980000 - 39 ao 1 C2246 AO1 39 1.575000 26.980000 - 40 ao 1 C2246 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2247.gro b/package/ClayCode/data/data/UCS/CD21/C2247.gro deleted file mode 100644 index bd4e007d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2247.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2247 - 40 - 1C2247 OB11 1 0.317 0.847 0.506 - 1C2247 OB44 2 -0.155 0.225 0.507 - 1C2247 OB77 3 -0.053 0.400 0.294 - 1C2247 OB88 4 -0.097 0.125 0.294 - 1C2247 OB55 5 0.202 0.848 0.294 - 1C2247OBT66 6 0.164 0.574 0.294 - 1C2247OBT33 7 0.062 0.399 0.506 - 1C2247 OB22 8 0.106 0.673 0.507 - 1C2247OBT34 9 -0.031 0.293 0.730 - 1C2247 OB14 10 0.316 0.988 0.729 - 1C2247OBT43 11 0.229 0.342 0.706 - 1C2247 OB85 12 -0.221 0.057 0.070 - 1C2247 OB78 13 -0.052 0.259 0.071 - 1C2247 OB58 14 0.035 0.008 0.095 - 1C2247OBT67 15 0.040 0.505 0.070 - 1C2247OBT56 16 0.209 0.707 0.071 - 1C2247OBT76 17 0.296 0.457 0.095 - 1C2247 OB12 18 0.229 0.742 0.730 - 1C2247OBT23 19 0.061 0.539 0.729 - 1C2247 OB21 20 0.490 0.790 0.706 - 1C2247 ST1 21 0.336 0.840 0.668 - 1C2247 ST4 22 -0.170 0.238 0.669 - 1C2247 ST7 23 -0.072 0.407 0.132 - 1C2247 ST8 24 -0.082 0.112 0.131 - 1C2247 ST5 25 0.183 0.856 0.132 - 1C2247 AT6 26 0.179 0.561 0.131 - 1C2247 FET3 27 0.081 0.391 0.668 - 1C2247 ST2 28 0.091 0.686 0.669 - 1C2247 HO3 29 0.084 0.120 0.595 - 1C2247 HO4 30 0.181 0.230 0.205 - 1C2247 HO2 31 0.441 0.679 0.205 - 1C2247 HO1 32 0.344 0.568 0.595 - 1C2247 OH3 33 0.101 0.122 0.499 - 1C2247 OH4 34 0.163 0.228 0.301 - 1C2247 OH2 35 0.424 0.677 0.301 - 1C2247 OH1 36 0.362 0.570 0.499 - 1C2247 AO4 37 0.260 0.101 0.400 - 1C2247 FEO3 38 0.004 0.249 0.400 - 1C2247 AO1 39 0.265 0.698 0.400 - 1C2247 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2247.itp b/package/ClayCode/data/data/UCS/CD21/C2247.itp deleted file mode 100644 index 153ef533..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2247.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2247 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2247 OB11 1 -1.049983 16.000000 - 2 ob 1 C2247 OB44 2 -1.049983 16.000000 - 3 ob 1 C2247 OB77 3 -1.049983 16.000000 - 4 ob 1 C2247 OB88 4 -1.049983 16.000000 - 5 ob 1 C2247 OB55 5 -1.049983 16.000000 - 6 obts 1 C2247 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2247 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2247 OB22 8 -1.049983 16.000000 - 9 obts 1 C2247 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2247 OB14 10 -1.049983 16.000000 - 11 obts 1 C2247 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2247 OB85 12 -1.049983 16.000000 - 13 ob 1 C2247 OB78 13 -1.049983 16.000000 - 14 ob 1 C2247 OB58 14 -1.049983 16.000000 - 15 obts 1 C2247 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2247 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2247 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2247 OB12 18 -1.049983 16.000000 - 19 obts 1 C2247 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2247 OB21 20 -1.049983 16.000000 - 21 st 1 C2247 ST1 21 2.100000 28.090000 - 22 st 1 C2247 ST4 22 2.100000 28.090000 - 23 st 1 C2247 ST7 23 2.100000 28.090000 - 24 st 1 C2247 ST8 24 2.100000 28.090000 - 25 st 1 C2247 ST5 25 2.100000 28.090000 - 26 at 1 C2247 AT6 26 1.575000 26.980000 - 27 fet 1 C2247 FET3 27 1.575000 55.850000 - 28 st 1 C2247 ST2 28 2.100000 28.090000 - 29 ho 1 C2247 HO3 29 0.425000 1.008000 - 30 ho 1 C2247 HO4 30 0.425000 1.008000 - 31 ho 1 C2247 HO2 31 0.425000 1.008000 - 32 ho 1 C2247 HO1 32 0.425000 1.008000 - 33 oh 1 C2247 OH3 33 -0.949985 16.000000 - 34 oh 1 C2247 OH4 34 -0.949985 16.000000 - 35 oh 1 C2247 OH2 35 -0.949985 16.000000 - 36 oh 1 C2247 OH1 36 -0.949985 16.000000 - 37 ao 1 C2247 AO4 37 1.575000 26.980000 - 38 feo 1 C2247 FEO3 38 1.575000 55.850000 - 39 ao 1 C2247 AO1 39 1.575000 26.980000 - 40 ao 1 C2247 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2248.gro b/package/ClayCode/data/data/UCS/CD21/C2248.gro deleted file mode 100644 index eed10a5b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2248.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2248 - 40 - 1C2248 OB11 1 0.317 0.847 0.506 - 1C2248 OB44 2 -0.155 0.225 0.507 - 1C2248 OB77 3 -0.053 0.400 0.294 - 1C2248 OB88 4 -0.097 0.125 0.294 - 1C2248 OB55 5 0.202 0.848 0.294 - 1C2248OBT66 6 0.164 0.574 0.294 - 1C2248OBT33 7 0.062 0.399 0.506 - 1C2248 OB22 8 0.106 0.673 0.507 - 1C2248OBT34 9 -0.031 0.293 0.730 - 1C2248 OB14 10 0.316 0.988 0.729 - 1C2248OBT43 11 0.229 0.342 0.706 - 1C2248 OB85 12 -0.221 0.057 0.070 - 1C2248 OB78 13 -0.052 0.259 0.071 - 1C2248 OB58 14 0.035 0.008 0.095 - 1C2248OBT67 15 0.040 0.505 0.070 - 1C2248OBT56 16 0.209 0.707 0.071 - 1C2248OBT76 17 0.296 0.457 0.095 - 1C2248 OB12 18 0.229 0.742 0.730 - 1C2248OBT23 19 0.061 0.539 0.729 - 1C2248 OB21 20 0.490 0.790 0.706 - 1C2248 ST1 21 0.336 0.840 0.668 - 1C2248 ST4 22 -0.170 0.238 0.669 - 1C2248 ST7 23 -0.072 0.407 0.132 - 1C2248 ST8 24 -0.082 0.112 0.131 - 1C2248 ST5 25 0.183 0.856 0.132 - 1C2248 AT6 26 0.179 0.561 0.131 - 1C2248 FET3 27 0.081 0.391 0.668 - 1C2248 ST2 28 0.091 0.686 0.669 - 1C2248 HO3 29 0.084 0.120 0.595 - 1C2248 HO4 30 0.181 0.230 0.205 - 1C2248 HO2 31 0.441 0.679 0.205 - 1C2248 HO1 32 0.344 0.568 0.595 - 1C2248 OH3 33 0.101 0.122 0.499 - 1C2248 OH4 34 0.163 0.228 0.301 - 1C2248 OH2 35 0.424 0.677 0.301 - 1C2248 OH1 36 0.362 0.570 0.499 - 1C2248 AO4 37 0.260 0.101 0.400 - 1C2248 AO3 38 0.004 0.249 0.400 - 1C2248 FEO1 39 0.265 0.698 0.400 - 1C2248 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2248.itp b/package/ClayCode/data/data/UCS/CD21/C2248.itp deleted file mode 100644 index d1d2a0ea..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2248.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2248 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2248 OB11 1 -1.049983 16.000000 - 2 ob 1 C2248 OB44 2 -1.049983 16.000000 - 3 ob 1 C2248 OB77 3 -1.049983 16.000000 - 4 ob 1 C2248 OB88 4 -1.049983 16.000000 - 5 ob 1 C2248 OB55 5 -1.049983 16.000000 - 6 obts 1 C2248 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2248 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2248 OB22 8 -1.049983 16.000000 - 9 obts 1 C2248 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2248 OB14 10 -1.049983 16.000000 - 11 obts 1 C2248 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2248 OB85 12 -1.049983 16.000000 - 13 ob 1 C2248 OB78 13 -1.049983 16.000000 - 14 ob 1 C2248 OB58 14 -1.049983 16.000000 - 15 obts 1 C2248 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2248 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2248 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2248 OB12 18 -1.049983 16.000000 - 19 obts 1 C2248 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2248 OB21 20 -1.049983 16.000000 - 21 st 1 C2248 ST1 21 2.100000 28.090000 - 22 st 1 C2248 ST4 22 2.100000 28.090000 - 23 st 1 C2248 ST7 23 2.100000 28.090000 - 24 st 1 C2248 ST8 24 2.100000 28.090000 - 25 st 1 C2248 ST5 25 2.100000 28.090000 - 26 at 1 C2248 AT6 26 1.575000 26.980000 - 27 fet 1 C2248 FET3 27 1.575000 55.850000 - 28 st 1 C2248 ST2 28 2.100000 28.090000 - 29 ho 1 C2248 HO3 29 0.425000 1.008000 - 30 ho 1 C2248 HO4 30 0.425000 1.008000 - 31 ho 1 C2248 HO2 31 0.425000 1.008000 - 32 ho 1 C2248 HO1 32 0.425000 1.008000 - 33 oh 1 C2248 OH3 33 -0.949985 16.000000 - 34 oh 1 C2248 OH4 34 -0.949985 16.000000 - 35 oh 1 C2248 OH2 35 -0.949985 16.000000 - 36 oh 1 C2248 OH1 36 -0.949985 16.000000 - 37 ao 1 C2248 AO4 37 1.575000 26.980000 - 38 ao 1 C2248 AO3 38 1.575000 26.980000 - 39 feo 1 C2248 FEO1 39 1.575000 55.850000 - 40 ao 1 C2248 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2249.gro b/package/ClayCode/data/data/UCS/CD21/C2249.gro deleted file mode 100644 index a9051718..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2249.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2249 - 40 - 1C2249 OB11 1 0.317 0.847 0.506 - 1C2249OBO44 2 -0.155 0.225 0.507 - 1C2249OBO77 3 -0.053 0.400 0.294 - 1C2249OBO88 4 -0.097 0.125 0.294 - 1C2249 OB55 5 0.202 0.848 0.294 - 1C2249OBT66 6 0.164 0.574 0.294 - 1C2249OBT33 7 0.062 0.399 0.506 - 1C2249 OB22 8 0.106 0.673 0.507 - 1C2249OBT34 9 -0.031 0.293 0.730 - 1C2249 OB14 10 0.316 0.988 0.729 - 1C2249OBT43 11 0.229 0.342 0.706 - 1C2249 OB85 12 -0.221 0.057 0.070 - 1C2249 OB78 13 -0.052 0.259 0.071 - 1C2249 OB58 14 0.035 0.008 0.095 - 1C2249OBT67 15 0.040 0.505 0.070 - 1C2249OBT56 16 0.209 0.707 0.071 - 1C2249OBT76 17 0.296 0.457 0.095 - 1C2249 OB12 18 0.229 0.742 0.730 - 1C2249OBT23 19 0.061 0.539 0.729 - 1C2249 OB21 20 0.490 0.790 0.706 - 1C2249 ST1 21 0.336 0.840 0.668 - 1C2249 ST4 22 -0.170 0.238 0.669 - 1C2249 ST7 23 -0.072 0.407 0.132 - 1C2249 ST8 24 -0.082 0.112 0.131 - 1C2249 ST5 25 0.183 0.856 0.132 - 1C2249 AT6 26 0.179 0.561 0.131 - 1C2249 FET3 27 0.081 0.391 0.668 - 1C2249 ST2 28 0.091 0.686 0.669 - 1C2249 HO3 29 0.084 0.120 0.595 - 1C2249 HO4 30 0.181 0.230 0.205 - 1C2249 HO2 31 0.441 0.679 0.205 - 1C2249 HO1 32 0.344 0.568 0.595 - 1C2249 OHS3 33 0.101 0.122 0.499 - 1C2249 OHS4 34 0.163 0.228 0.301 - 1C2249 OH2 35 0.424 0.677 0.301 - 1C2249 OH1 36 0.362 0.570 0.499 - 1C2249 AO4 37 0.260 0.101 0.400 - 1C2249 FE23 38 0.004 0.249 0.400 - 1C2249 AO1 39 0.265 0.698 0.400 - 1C2249 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2249.itp b/package/ClayCode/data/data/UCS/CD21/C2249.itp deleted file mode 100644 index 86397fdf..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2249.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2249 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2249 OB11 1 -1.055442 16.000000 - 2 obos 1 C2249 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2249 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2249 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2249 OB55 5 -1.055442 16.000000 - 6 obts 1 C2249 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2249 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2249 OB22 8 -1.055442 16.000000 - 9 obts 1 C2249 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2249 OB14 10 -1.055442 16.000000 - 11 obts 1 C2249 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2249 OB85 12 -1.055442 16.000000 - 13 ob 1 C2249 OB78 13 -1.055442 16.000000 - 14 ob 1 C2249 OB58 14 -1.055442 16.000000 - 15 obts 1 C2249 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2249 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2249 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2249 OB12 18 -1.055442 16.000000 - 19 obts 1 C2249 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2249 OB21 20 -1.055442 16.000000 - 21 st 1 C2249 ST1 21 2.100000 28.090000 - 22 st 1 C2249 ST4 22 2.100000 28.090000 - 23 st 1 C2249 ST7 23 2.100000 28.090000 - 24 st 1 C2249 ST8 24 2.100000 28.090000 - 25 st 1 C2249 ST5 25 2.100000 28.090000 - 26 at 1 C2249 AT6 26 1.575000 26.980000 - 27 fet 1 C2249 FET3 27 1.575000 55.850000 - 28 st 1 C2249 ST2 28 2.100000 28.090000 - 29 ho 1 C2249 HO3 29 0.425000 1.008000 - 30 ho 1 C2249 HO4 30 0.425000 1.008000 - 31 ho 1 C2249 HO2 31 0.425000 1.008000 - 32 ho 1 C2249 HO1 32 0.425000 1.008000 - 33 ohs 1 C2249 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2249 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2249 OH2 35 -0.955440 16.000000 - 36 oh 1 C2249 OH1 36 -0.955440 16.000000 - 37 ao 1 C2249 AO4 37 1.575000 26.980000 - 38 fe2 1 C2249 FE23 38 1.360000 55.850000 - 39 ao 1 C2249 AO1 39 1.575000 26.980000 - 40 ao 1 C2249 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2250.gro b/package/ClayCode/data/data/UCS/CD21/C2250.gro deleted file mode 100644 index 9a40b2d3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2250.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2250 - 40 - 1C2250OBO11 1 0.317 0.847 0.506 - 1C2250 OB44 2 -0.155 0.225 0.507 - 1C2250 OB77 3 -0.053 0.400 0.294 - 1C2250 OB88 4 -0.097 0.125 0.294 - 1C2250OBO55 5 0.202 0.848 0.294 - 1C2250OBT66 6 0.164 0.574 0.294 - 1C2250OBT33 7 0.062 0.399 0.506 - 1C2250OBO22 8 0.106 0.673 0.507 - 1C2250OBT34 9 -0.031 0.293 0.730 - 1C2250 OB14 10 0.316 0.988 0.729 - 1C2250OBT43 11 0.229 0.342 0.706 - 1C2250 OB85 12 -0.221 0.057 0.070 - 1C2250 OB78 13 -0.052 0.259 0.071 - 1C2250 OB58 14 0.035 0.008 0.095 - 1C2250OBT67 15 0.040 0.505 0.070 - 1C2250OBT56 16 0.209 0.707 0.071 - 1C2250OBT76 17 0.296 0.457 0.095 - 1C2250 OB12 18 0.229 0.742 0.730 - 1C2250OBT23 19 0.061 0.539 0.729 - 1C2250 OB21 20 0.490 0.790 0.706 - 1C2250 ST1 21 0.336 0.840 0.668 - 1C2250 ST4 22 -0.170 0.238 0.669 - 1C2250 ST7 23 -0.072 0.407 0.132 - 1C2250 ST8 24 -0.082 0.112 0.131 - 1C2250 ST5 25 0.183 0.856 0.132 - 1C2250 AT6 26 0.179 0.561 0.131 - 1C2250 FET3 27 0.081 0.391 0.668 - 1C2250 ST2 28 0.091 0.686 0.669 - 1C2250 HO3 29 0.084 0.120 0.595 - 1C2250 HO4 30 0.181 0.230 0.205 - 1C2250 HO2 31 0.441 0.679 0.205 - 1C2250 HO1 32 0.344 0.568 0.595 - 1C2250 OH3 33 0.101 0.122 0.499 - 1C2250 OH4 34 0.163 0.228 0.301 - 1C2250 OHS2 35 0.424 0.677 0.301 - 1C2250 OHS1 36 0.362 0.570 0.499 - 1C2250 AO4 37 0.260 0.101 0.400 - 1C2250 AO3 38 0.004 0.249 0.400 - 1C2250 FE21 39 0.265 0.698 0.400 - 1C2250 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2250.itp b/package/ClayCode/data/data/UCS/CD21/C2250.itp deleted file mode 100644 index 97a10338..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2250.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2250 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2250 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2250 OB44 2 -1.055442 16.000000 - 3 ob 1 C2250 OB77 3 -1.055442 16.000000 - 4 ob 1 C2250 OB88 4 -1.055442 16.000000 - 5 obos 1 C2250 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2250 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2250 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2250 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2250 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2250 OB14 10 -1.055442 16.000000 - 11 obts 1 C2250 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2250 OB85 12 -1.055442 16.000000 - 13 ob 1 C2250 OB78 13 -1.055442 16.000000 - 14 ob 1 C2250 OB58 14 -1.055442 16.000000 - 15 obts 1 C2250 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2250 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2250 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2250 OB12 18 -1.055442 16.000000 - 19 obts 1 C2250 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2250 OB21 20 -1.055442 16.000000 - 21 st 1 C2250 ST1 21 2.100000 28.090000 - 22 st 1 C2250 ST4 22 2.100000 28.090000 - 23 st 1 C2250 ST7 23 2.100000 28.090000 - 24 st 1 C2250 ST8 24 2.100000 28.090000 - 25 st 1 C2250 ST5 25 2.100000 28.090000 - 26 at 1 C2250 AT6 26 1.575000 26.980000 - 27 fet 1 C2250 FET3 27 1.575000 55.850000 - 28 st 1 C2250 ST2 28 2.100000 28.090000 - 29 ho 1 C2250 HO3 29 0.425000 1.008000 - 30 ho 1 C2250 HO4 30 0.425000 1.008000 - 31 ho 1 C2250 HO2 31 0.425000 1.008000 - 32 ho 1 C2250 HO1 32 0.425000 1.008000 - 33 oh 1 C2250 OH3 33 -0.955440 16.000000 - 34 oh 1 C2250 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2250 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2250 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2250 AO4 37 1.575000 26.980000 - 38 ao 1 C2250 AO3 38 1.575000 26.980000 - 39 fe2 1 C2250 FE21 39 1.360000 55.850000 - 40 ao 1 C2250 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2251.gro b/package/ClayCode/data/data/UCS/CD21/C2251.gro deleted file mode 100644 index cf8e936a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2251.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2251 - 40 - 1C2251 OB11 1 0.317 0.847 0.506 - 1C2251OBO44 2 -0.155 0.225 0.507 - 1C2251OBO77 3 -0.053 0.400 0.294 - 1C2251OBO88 4 -0.097 0.125 0.294 - 1C2251 OB55 5 0.202 0.848 0.294 - 1C2251OBT66 6 0.164 0.574 0.294 - 1C2251OBT33 7 0.062 0.399 0.506 - 1C2251 OB22 8 0.106 0.673 0.507 - 1C2251OBT34 9 -0.031 0.293 0.730 - 1C2251 OB14 10 0.316 0.988 0.729 - 1C2251OBT43 11 0.229 0.342 0.706 - 1C2251 OB85 12 -0.221 0.057 0.070 - 1C2251 OB78 13 -0.052 0.259 0.071 - 1C2251 OB58 14 0.035 0.008 0.095 - 1C2251OBT67 15 0.040 0.505 0.070 - 1C2251OBT56 16 0.209 0.707 0.071 - 1C2251OBT76 17 0.296 0.457 0.095 - 1C2251 OB12 18 0.229 0.742 0.730 - 1C2251OBT23 19 0.061 0.539 0.729 - 1C2251 OB21 20 0.490 0.790 0.706 - 1C2251 ST1 21 0.336 0.840 0.668 - 1C2251 ST4 22 -0.170 0.238 0.669 - 1C2251 ST7 23 -0.072 0.407 0.132 - 1C2251 ST8 24 -0.082 0.112 0.131 - 1C2251 ST5 25 0.183 0.856 0.132 - 1C2251 AT6 26 0.179 0.561 0.131 - 1C2251 FET3 27 0.081 0.391 0.668 - 1C2251 ST2 28 0.091 0.686 0.669 - 1C2251 HO3 29 0.084 0.120 0.595 - 1C2251 HO4 30 0.181 0.230 0.205 - 1C2251 HO2 31 0.441 0.679 0.205 - 1C2251 HO1 32 0.344 0.568 0.595 - 1C2251 OHS3 33 0.101 0.122 0.499 - 1C2251 OHS4 34 0.163 0.228 0.301 - 1C2251 OH2 35 0.424 0.677 0.301 - 1C2251 OH1 36 0.362 0.570 0.499 - 1C2251 AO4 37 0.260 0.101 0.400 - 1C2251 MGO3 38 0.004 0.249 0.400 - 1C2251 AO1 39 0.265 0.698 0.400 - 1C2251 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2251.itp b/package/ClayCode/data/data/UCS/CD21/C2251.itp deleted file mode 100644 index d907dedb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2251.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2251 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2251 OB11 1 -1.055442 16.000000 - 2 obos 1 C2251 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2251 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2251 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2251 OB55 5 -1.055442 16.000000 - 6 obts 1 C2251 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2251 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2251 OB22 8 -1.055442 16.000000 - 9 obts 1 C2251 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2251 OB14 10 -1.055442 16.000000 - 11 obts 1 C2251 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2251 OB85 12 -1.055442 16.000000 - 13 ob 1 C2251 OB78 13 -1.055442 16.000000 - 14 ob 1 C2251 OB58 14 -1.055442 16.000000 - 15 obts 1 C2251 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2251 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2251 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2251 OB12 18 -1.055442 16.000000 - 19 obts 1 C2251 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2251 OB21 20 -1.055442 16.000000 - 21 st 1 C2251 ST1 21 2.100000 28.090000 - 22 st 1 C2251 ST4 22 2.100000 28.090000 - 23 st 1 C2251 ST7 23 2.100000 28.090000 - 24 st 1 C2251 ST8 24 2.100000 28.090000 - 25 st 1 C2251 ST5 25 2.100000 28.090000 - 26 at 1 C2251 AT6 26 1.575000 26.980000 - 27 fet 1 C2251 FET3 27 1.575000 55.850000 - 28 st 1 C2251 ST2 28 2.100000 28.090000 - 29 ho 1 C2251 HO3 29 0.425000 1.008000 - 30 ho 1 C2251 HO4 30 0.425000 1.008000 - 31 ho 1 C2251 HO2 31 0.425000 1.008000 - 32 ho 1 C2251 HO1 32 0.425000 1.008000 - 33 ohs 1 C2251 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2251 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2251 OH2 35 -0.955440 16.000000 - 36 oh 1 C2251 OH1 36 -0.955440 16.000000 - 37 ao 1 C2251 AO4 37 1.575000 26.980000 - 38 mgo 1 C2251 MGO3 38 1.360000 24.310000 - 39 ao 1 C2251 AO1 39 1.575000 26.980000 - 40 ao 1 C2251 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2252.gro b/package/ClayCode/data/data/UCS/CD21/C2252.gro deleted file mode 100644 index ce52487d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2252.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2252 - 40 - 1C2252OBO11 1 0.317 0.847 0.506 - 1C2252 OB44 2 -0.155 0.225 0.507 - 1C2252 OB77 3 -0.053 0.400 0.294 - 1C2252 OB88 4 -0.097 0.125 0.294 - 1C2252OBO55 5 0.202 0.848 0.294 - 1C2252OBT66 6 0.164 0.574 0.294 - 1C2252OBT33 7 0.062 0.399 0.506 - 1C2252OBO22 8 0.106 0.673 0.507 - 1C2252OBT34 9 -0.031 0.293 0.730 - 1C2252 OB14 10 0.316 0.988 0.729 - 1C2252OBT43 11 0.229 0.342 0.706 - 1C2252 OB85 12 -0.221 0.057 0.070 - 1C2252 OB78 13 -0.052 0.259 0.071 - 1C2252 OB58 14 0.035 0.008 0.095 - 1C2252OBT67 15 0.040 0.505 0.070 - 1C2252OBT56 16 0.209 0.707 0.071 - 1C2252OBT76 17 0.296 0.457 0.095 - 1C2252 OB12 18 0.229 0.742 0.730 - 1C2252OBT23 19 0.061 0.539 0.729 - 1C2252 OB21 20 0.490 0.790 0.706 - 1C2252 ST1 21 0.336 0.840 0.668 - 1C2252 ST4 22 -0.170 0.238 0.669 - 1C2252 ST7 23 -0.072 0.407 0.132 - 1C2252 ST8 24 -0.082 0.112 0.131 - 1C2252 ST5 25 0.183 0.856 0.132 - 1C2252 AT6 26 0.179 0.561 0.131 - 1C2252 FET3 27 0.081 0.391 0.668 - 1C2252 ST2 28 0.091 0.686 0.669 - 1C2252 HO3 29 0.084 0.120 0.595 - 1C2252 HO4 30 0.181 0.230 0.205 - 1C2252 HO2 31 0.441 0.679 0.205 - 1C2252 HO1 32 0.344 0.568 0.595 - 1C2252 OH3 33 0.101 0.122 0.499 - 1C2252 OH4 34 0.163 0.228 0.301 - 1C2252 OHS2 35 0.424 0.677 0.301 - 1C2252 OHS1 36 0.362 0.570 0.499 - 1C2252 AO4 37 0.260 0.101 0.400 - 1C2252 AO3 38 0.004 0.249 0.400 - 1C2252 MGO1 39 0.265 0.698 0.400 - 1C2252 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2252.itp b/package/ClayCode/data/data/UCS/CD21/C2252.itp deleted file mode 100644 index f751d52f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2252.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2252 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2252 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2252 OB44 2 -1.055442 16.000000 - 3 ob 1 C2252 OB77 3 -1.055442 16.000000 - 4 ob 1 C2252 OB88 4 -1.055442 16.000000 - 5 obos 1 C2252 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2252 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2252 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2252 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2252 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2252 OB14 10 -1.055442 16.000000 - 11 obts 1 C2252 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2252 OB85 12 -1.055442 16.000000 - 13 ob 1 C2252 OB78 13 -1.055442 16.000000 - 14 ob 1 C2252 OB58 14 -1.055442 16.000000 - 15 obts 1 C2252 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2252 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2252 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2252 OB12 18 -1.055442 16.000000 - 19 obts 1 C2252 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2252 OB21 20 -1.055442 16.000000 - 21 st 1 C2252 ST1 21 2.100000 28.090000 - 22 st 1 C2252 ST4 22 2.100000 28.090000 - 23 st 1 C2252 ST7 23 2.100000 28.090000 - 24 st 1 C2252 ST8 24 2.100000 28.090000 - 25 st 1 C2252 ST5 25 2.100000 28.090000 - 26 at 1 C2252 AT6 26 1.575000 26.980000 - 27 fet 1 C2252 FET3 27 1.575000 55.850000 - 28 st 1 C2252 ST2 28 2.100000 28.090000 - 29 ho 1 C2252 HO3 29 0.425000 1.008000 - 30 ho 1 C2252 HO4 30 0.425000 1.008000 - 31 ho 1 C2252 HO2 31 0.425000 1.008000 - 32 ho 1 C2252 HO1 32 0.425000 1.008000 - 33 oh 1 C2252 OH3 33 -0.955440 16.000000 - 34 oh 1 C2252 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2252 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2252 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2252 AO4 37 1.575000 26.980000 - 38 ao 1 C2252 AO3 38 1.575000 26.980000 - 39 mgo 1 C2252 MGO1 39 1.360000 24.310000 - 40 ao 1 C2252 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2253.gro b/package/ClayCode/data/data/UCS/CD21/C2253.gro deleted file mode 100644 index b8d11cdd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2253.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2253 - 40 - 1C2253 OB11 1 0.317 0.847 0.506 - 1C2253 OB44 2 -0.155 0.225 0.507 - 1C2253 OB77 3 -0.053 0.400 0.294 - 1C2253OBT88 4 -0.097 0.125 0.294 - 1C2253 OB55 5 0.202 0.848 0.294 - 1C2253OBT66 6 0.164 0.574 0.294 - 1C2253 OB33 7 0.062 0.399 0.506 - 1C2253 OB22 8 0.106 0.673 0.507 - 1C2253 OB34 9 -0.031 0.293 0.730 - 1C2253 OB14 10 0.316 0.988 0.729 - 1C2253 OB43 11 0.229 0.342 0.706 - 1C2253OBT85 12 -0.221 0.057 0.070 - 1C2253OBT78 13 -0.052 0.259 0.071 - 1C2253OBT58 14 0.035 0.008 0.095 - 1C2253OBT67 15 0.040 0.505 0.070 - 1C2253OBT56 16 0.209 0.707 0.071 - 1C2253OBT76 17 0.296 0.457 0.095 - 1C2253 OB12 18 0.229 0.742 0.730 - 1C2253 OB23 19 0.061 0.539 0.729 - 1C2253 OB21 20 0.490 0.790 0.706 - 1C2253 ST1 21 0.336 0.840 0.668 - 1C2253 ST4 22 -0.170 0.238 0.669 - 1C2253 ST7 23 -0.072 0.407 0.132 - 1C2253 FET8 24 -0.082 0.112 0.131 - 1C2253 ST5 25 0.183 0.856 0.132 - 1C2253 AT6 26 0.179 0.561 0.131 - 1C2253 ST3 27 0.081 0.391 0.668 - 1C2253 ST2 28 0.091 0.686 0.669 - 1C2253 HO3 29 0.084 0.120 0.595 - 1C2253 HO4 30 0.181 0.230 0.205 - 1C2253 HO2 31 0.441 0.679 0.205 - 1C2253 HO1 32 0.344 0.568 0.595 - 1C2253 OH3 33 0.101 0.122 0.499 - 1C2253 OH4 34 0.163 0.228 0.301 - 1C2253 OH2 35 0.424 0.677 0.301 - 1C2253 OH1 36 0.362 0.570 0.499 - 1C2253 AO4 37 0.260 0.101 0.400 - 1C2253 FEO3 38 0.004 0.249 0.400 - 1C2253 AO1 39 0.265 0.698 0.400 - 1C2253 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2253.itp b/package/ClayCode/data/data/UCS/CD21/C2253.itp deleted file mode 100644 index d06d5384..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2253.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2253 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2253 OB11 1 -1.049983 16.000000 - 2 ob 1 C2253 OB44 2 -1.049983 16.000000 - 3 ob 1 C2253 OB77 3 -1.049983 16.000000 - 4 obts 1 C2253 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2253 OB55 5 -1.049983 16.000000 - 6 obts 1 C2253 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2253 OB33 7 -1.049983 16.000000 - 8 ob 1 C2253 OB22 8 -1.049983 16.000000 - 9 ob 1 C2253 OB34 9 -1.049983 16.000000 - 10 ob 1 C2253 OB14 10 -1.049983 16.000000 - 11 ob 1 C2253 OB43 11 -1.049983 16.000000 - 12 obts 1 C2253 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2253 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2253 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2253 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2253 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2253 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2253 OB12 18 -1.049983 16.000000 - 19 ob 1 C2253 OB23 19 -1.049983 16.000000 - 20 ob 1 C2253 OB21 20 -1.049983 16.000000 - 21 st 1 C2253 ST1 21 2.100000 28.090000 - 22 st 1 C2253 ST4 22 2.100000 28.090000 - 23 st 1 C2253 ST7 23 2.100000 28.090000 - 24 fet 1 C2253 FET8 24 1.575000 55.850000 - 25 st 1 C2253 ST5 25 2.100000 28.090000 - 26 at 1 C2253 AT6 26 1.575000 26.980000 - 27 st 1 C2253 ST3 27 2.100000 28.090000 - 28 st 1 C2253 ST2 28 2.100000 28.090000 - 29 ho 1 C2253 HO3 29 0.425000 1.008000 - 30 ho 1 C2253 HO4 30 0.425000 1.008000 - 31 ho 1 C2253 HO2 31 0.425000 1.008000 - 32 ho 1 C2253 HO1 32 0.425000 1.008000 - 33 oh 1 C2253 OH3 33 -0.949985 16.000000 - 34 oh 1 C2253 OH4 34 -0.949985 16.000000 - 35 oh 1 C2253 OH2 35 -0.949985 16.000000 - 36 oh 1 C2253 OH1 36 -0.949985 16.000000 - 37 ao 1 C2253 AO4 37 1.575000 26.980000 - 38 feo 1 C2253 FEO3 38 1.575000 55.850000 - 39 ao 1 C2253 AO1 39 1.575000 26.980000 - 40 ao 1 C2253 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2254.gro b/package/ClayCode/data/data/UCS/CD21/C2254.gro deleted file mode 100644 index abca05fb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2254.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2254 - 40 - 1C2254 OB11 1 0.317 0.847 0.506 - 1C2254 OB44 2 -0.155 0.225 0.507 - 1C2254 OB77 3 -0.053 0.400 0.294 - 1C2254OBT88 4 -0.097 0.125 0.294 - 1C2254 OB55 5 0.202 0.848 0.294 - 1C2254OBT66 6 0.164 0.574 0.294 - 1C2254 OB33 7 0.062 0.399 0.506 - 1C2254 OB22 8 0.106 0.673 0.507 - 1C2254 OB34 9 -0.031 0.293 0.730 - 1C2254 OB14 10 0.316 0.988 0.729 - 1C2254 OB43 11 0.229 0.342 0.706 - 1C2254OBT85 12 -0.221 0.057 0.070 - 1C2254OBT78 13 -0.052 0.259 0.071 - 1C2254OBT58 14 0.035 0.008 0.095 - 1C2254OBT67 15 0.040 0.505 0.070 - 1C2254OBT56 16 0.209 0.707 0.071 - 1C2254OBT76 17 0.296 0.457 0.095 - 1C2254 OB12 18 0.229 0.742 0.730 - 1C2254 OB23 19 0.061 0.539 0.729 - 1C2254 OB21 20 0.490 0.790 0.706 - 1C2254 ST1 21 0.336 0.840 0.668 - 1C2254 ST4 22 -0.170 0.238 0.669 - 1C2254 ST7 23 -0.072 0.407 0.132 - 1C2254 FET8 24 -0.082 0.112 0.131 - 1C2254 ST5 25 0.183 0.856 0.132 - 1C2254 AT6 26 0.179 0.561 0.131 - 1C2254 ST3 27 0.081 0.391 0.668 - 1C2254 ST2 28 0.091 0.686 0.669 - 1C2254 HO3 29 0.084 0.120 0.595 - 1C2254 HO4 30 0.181 0.230 0.205 - 1C2254 HO2 31 0.441 0.679 0.205 - 1C2254 HO1 32 0.344 0.568 0.595 - 1C2254 OH3 33 0.101 0.122 0.499 - 1C2254 OH4 34 0.163 0.228 0.301 - 1C2254 OH2 35 0.424 0.677 0.301 - 1C2254 OH1 36 0.362 0.570 0.499 - 1C2254 AO4 37 0.260 0.101 0.400 - 1C2254 AO3 38 0.004 0.249 0.400 - 1C2254 FEO1 39 0.265 0.698 0.400 - 1C2254 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2254.itp b/package/ClayCode/data/data/UCS/CD21/C2254.itp deleted file mode 100644 index 4c15b033..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2254.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2254 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2254 OB11 1 -1.049983 16.000000 - 2 ob 1 C2254 OB44 2 -1.049983 16.000000 - 3 ob 1 C2254 OB77 3 -1.049983 16.000000 - 4 obts 1 C2254 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2254 OB55 5 -1.049983 16.000000 - 6 obts 1 C2254 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2254 OB33 7 -1.049983 16.000000 - 8 ob 1 C2254 OB22 8 -1.049983 16.000000 - 9 ob 1 C2254 OB34 9 -1.049983 16.000000 - 10 ob 1 C2254 OB14 10 -1.049983 16.000000 - 11 ob 1 C2254 OB43 11 -1.049983 16.000000 - 12 obts 1 C2254 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2254 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2254 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2254 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2254 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2254 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2254 OB12 18 -1.049983 16.000000 - 19 ob 1 C2254 OB23 19 -1.049983 16.000000 - 20 ob 1 C2254 OB21 20 -1.049983 16.000000 - 21 st 1 C2254 ST1 21 2.100000 28.090000 - 22 st 1 C2254 ST4 22 2.100000 28.090000 - 23 st 1 C2254 ST7 23 2.100000 28.090000 - 24 fet 1 C2254 FET8 24 1.575000 55.850000 - 25 st 1 C2254 ST5 25 2.100000 28.090000 - 26 at 1 C2254 AT6 26 1.575000 26.980000 - 27 st 1 C2254 ST3 27 2.100000 28.090000 - 28 st 1 C2254 ST2 28 2.100000 28.090000 - 29 ho 1 C2254 HO3 29 0.425000 1.008000 - 30 ho 1 C2254 HO4 30 0.425000 1.008000 - 31 ho 1 C2254 HO2 31 0.425000 1.008000 - 32 ho 1 C2254 HO1 32 0.425000 1.008000 - 33 oh 1 C2254 OH3 33 -0.949985 16.000000 - 34 oh 1 C2254 OH4 34 -0.949985 16.000000 - 35 oh 1 C2254 OH2 35 -0.949985 16.000000 - 36 oh 1 C2254 OH1 36 -0.949985 16.000000 - 37 ao 1 C2254 AO4 37 1.575000 26.980000 - 38 ao 1 C2254 AO3 38 1.575000 26.980000 - 39 feo 1 C2254 FEO1 39 1.575000 55.850000 - 40 ao 1 C2254 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2255.gro b/package/ClayCode/data/data/UCS/CD21/C2255.gro deleted file mode 100644 index 228b252a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2255.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2255 - 40 - 1C2255 OB11 1 0.317 0.847 0.506 - 1C2255OBO44 2 -0.155 0.225 0.507 - 1C2255OBO77 3 -0.053 0.400 0.294 - 1C2255OBT88 4 -0.097 0.125 0.294 - 1C2255 OB55 5 0.202 0.848 0.294 - 1C2255OBT66 6 0.164 0.574 0.294 - 1C2255OBO33 7 0.062 0.399 0.506 - 1C2255 OB22 8 0.106 0.673 0.507 - 1C2255 OB34 9 -0.031 0.293 0.730 - 1C2255 OB14 10 0.316 0.988 0.729 - 1C2255 OB43 11 0.229 0.342 0.706 - 1C2255OBT85 12 -0.221 0.057 0.070 - 1C2255OBT78 13 -0.052 0.259 0.071 - 1C2255OBT58 14 0.035 0.008 0.095 - 1C2255OBT67 15 0.040 0.505 0.070 - 1C2255OBT56 16 0.209 0.707 0.071 - 1C2255OBT76 17 0.296 0.457 0.095 - 1C2255 OB12 18 0.229 0.742 0.730 - 1C2255 OB23 19 0.061 0.539 0.729 - 1C2255 OB21 20 0.490 0.790 0.706 - 1C2255 ST1 21 0.336 0.840 0.668 - 1C2255 ST4 22 -0.170 0.238 0.669 - 1C2255 ST7 23 -0.072 0.407 0.132 - 1C2255 FET8 24 -0.082 0.112 0.131 - 1C2255 ST5 25 0.183 0.856 0.132 - 1C2255 AT6 26 0.179 0.561 0.131 - 1C2255 ST3 27 0.081 0.391 0.668 - 1C2255 ST2 28 0.091 0.686 0.669 - 1C2255 HO3 29 0.084 0.120 0.595 - 1C2255 HO4 30 0.181 0.230 0.205 - 1C2255 HO2 31 0.441 0.679 0.205 - 1C2255 HO1 32 0.344 0.568 0.595 - 1C2255 OHS3 33 0.101 0.122 0.499 - 1C2255 OHS4 34 0.163 0.228 0.301 - 1C2255 OH2 35 0.424 0.677 0.301 - 1C2255 OH1 36 0.362 0.570 0.499 - 1C2255 AO4 37 0.260 0.101 0.400 - 1C2255 FE23 38 0.004 0.249 0.400 - 1C2255 AO1 39 0.265 0.698 0.400 - 1C2255 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2255.itp b/package/ClayCode/data/data/UCS/CD21/C2255.itp deleted file mode 100644 index f7edb58a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2255.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2255 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2255 OB11 1 -1.055442 16.000000 - 2 obos 1 C2255 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2255 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2255 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2255 OB55 5 -1.055442 16.000000 - 6 obts 1 C2255 OBT66 6 -1.174242 16.000000 - 7 obos 1 C2255 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2255 OB22 8 -1.055442 16.000000 - 9 ob 1 C2255 OB34 9 -1.055442 16.000000 - 10 ob 1 C2255 OB14 10 -1.055442 16.000000 - 11 ob 1 C2255 OB43 11 -1.055442 16.000000 - 12 obts 1 C2255 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2255 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2255 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2255 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2255 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2255 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2255 OB12 18 -1.055442 16.000000 - 19 ob 1 C2255 OB23 19 -1.055442 16.000000 - 20 ob 1 C2255 OB21 20 -1.055442 16.000000 - 21 st 1 C2255 ST1 21 2.100000 28.090000 - 22 st 1 C2255 ST4 22 2.100000 28.090000 - 23 st 1 C2255 ST7 23 2.100000 28.090000 - 24 fet 1 C2255 FET8 24 1.575000 55.850000 - 25 st 1 C2255 ST5 25 2.100000 28.090000 - 26 at 1 C2255 AT6 26 1.575000 26.980000 - 27 st 1 C2255 ST3 27 2.100000 28.090000 - 28 st 1 C2255 ST2 28 2.100000 28.090000 - 29 ho 1 C2255 HO3 29 0.425000 1.008000 - 30 ho 1 C2255 HO4 30 0.425000 1.008000 - 31 ho 1 C2255 HO2 31 0.425000 1.008000 - 32 ho 1 C2255 HO1 32 0.425000 1.008000 - 33 ohs 1 C2255 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2255 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2255 OH2 35 -0.955440 16.000000 - 36 oh 1 C2255 OH1 36 -0.955440 16.000000 - 37 ao 1 C2255 AO4 37 1.575000 26.980000 - 38 fe2 1 C2255 FE23 38 1.360000 55.850000 - 39 ao 1 C2255 AO1 39 1.575000 26.980000 - 40 ao 1 C2255 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2256.gro b/package/ClayCode/data/data/UCS/CD21/C2256.gro deleted file mode 100644 index b499ce04..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2256.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2256 - 40 - 1C2256OBO11 1 0.317 0.847 0.506 - 1C2256 OB44 2 -0.155 0.225 0.507 - 1C2256 OB77 3 -0.053 0.400 0.294 - 1C2256OBT88 4 -0.097 0.125 0.294 - 1C2256OBO55 5 0.202 0.848 0.294 - 1C2256OBT66 6 0.164 0.574 0.294 - 1C2256 OB33 7 0.062 0.399 0.506 - 1C2256OBO22 8 0.106 0.673 0.507 - 1C2256 OB34 9 -0.031 0.293 0.730 - 1C2256 OB14 10 0.316 0.988 0.729 - 1C2256 OB43 11 0.229 0.342 0.706 - 1C2256OBT85 12 -0.221 0.057 0.070 - 1C2256OBT78 13 -0.052 0.259 0.071 - 1C2256OBT58 14 0.035 0.008 0.095 - 1C2256OBT67 15 0.040 0.505 0.070 - 1C2256OBT56 16 0.209 0.707 0.071 - 1C2256OBT76 17 0.296 0.457 0.095 - 1C2256 OB12 18 0.229 0.742 0.730 - 1C2256 OB23 19 0.061 0.539 0.729 - 1C2256 OB21 20 0.490 0.790 0.706 - 1C2256 ST1 21 0.336 0.840 0.668 - 1C2256 ST4 22 -0.170 0.238 0.669 - 1C2256 ST7 23 -0.072 0.407 0.132 - 1C2256 FET8 24 -0.082 0.112 0.131 - 1C2256 ST5 25 0.183 0.856 0.132 - 1C2256 AT6 26 0.179 0.561 0.131 - 1C2256 ST3 27 0.081 0.391 0.668 - 1C2256 ST2 28 0.091 0.686 0.669 - 1C2256 HO3 29 0.084 0.120 0.595 - 1C2256 HO4 30 0.181 0.230 0.205 - 1C2256 HO2 31 0.441 0.679 0.205 - 1C2256 HO1 32 0.344 0.568 0.595 - 1C2256 OH3 33 0.101 0.122 0.499 - 1C2256 OH4 34 0.163 0.228 0.301 - 1C2256 OHS2 35 0.424 0.677 0.301 - 1C2256 OHS1 36 0.362 0.570 0.499 - 1C2256 AO4 37 0.260 0.101 0.400 - 1C2256 AO3 38 0.004 0.249 0.400 - 1C2256 FE21 39 0.265 0.698 0.400 - 1C2256 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2256.itp b/package/ClayCode/data/data/UCS/CD21/C2256.itp deleted file mode 100644 index c6813d8b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2256.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2256 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2256 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2256 OB44 2 -1.055442 16.000000 - 3 ob 1 C2256 OB77 3 -1.055442 16.000000 - 4 obts 1 C2256 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2256 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2256 OBT66 6 -1.174242 16.000000 - 7 ob 1 C2256 OB33 7 -1.055442 16.000000 - 8 obos 1 C2256 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2256 OB34 9 -1.055442 16.000000 - 10 ob 1 C2256 OB14 10 -1.055442 16.000000 - 11 ob 1 C2256 OB43 11 -1.055442 16.000000 - 12 obts 1 C2256 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2256 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2256 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2256 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2256 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2256 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2256 OB12 18 -1.055442 16.000000 - 19 ob 1 C2256 OB23 19 -1.055442 16.000000 - 20 ob 1 C2256 OB21 20 -1.055442 16.000000 - 21 st 1 C2256 ST1 21 2.100000 28.090000 - 22 st 1 C2256 ST4 22 2.100000 28.090000 - 23 st 1 C2256 ST7 23 2.100000 28.090000 - 24 fet 1 C2256 FET8 24 1.575000 55.850000 - 25 st 1 C2256 ST5 25 2.100000 28.090000 - 26 at 1 C2256 AT6 26 1.575000 26.980000 - 27 st 1 C2256 ST3 27 2.100000 28.090000 - 28 st 1 C2256 ST2 28 2.100000 28.090000 - 29 ho 1 C2256 HO3 29 0.425000 1.008000 - 30 ho 1 C2256 HO4 30 0.425000 1.008000 - 31 ho 1 C2256 HO2 31 0.425000 1.008000 - 32 ho 1 C2256 HO1 32 0.425000 1.008000 - 33 oh 1 C2256 OH3 33 -0.955440 16.000000 - 34 oh 1 C2256 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2256 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2256 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2256 AO4 37 1.575000 26.980000 - 38 ao 1 C2256 AO3 38 1.575000 26.980000 - 39 fe2 1 C2256 FE21 39 1.360000 55.850000 - 40 ao 1 C2256 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2257.gro b/package/ClayCode/data/data/UCS/CD21/C2257.gro deleted file mode 100644 index fce00130..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2257.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2257 - 40 - 1C2257 OB11 1 0.317 0.847 0.506 - 1C2257OBO44 2 -0.155 0.225 0.507 - 1C2257OBO77 3 -0.053 0.400 0.294 - 1C2257OBT88 4 -0.097 0.125 0.294 - 1C2257 OB55 5 0.202 0.848 0.294 - 1C2257OBT66 6 0.164 0.574 0.294 - 1C2257OBO33 7 0.062 0.399 0.506 - 1C2257 OB22 8 0.106 0.673 0.507 - 1C2257 OB34 9 -0.031 0.293 0.730 - 1C2257 OB14 10 0.316 0.988 0.729 - 1C2257 OB43 11 0.229 0.342 0.706 - 1C2257OBT85 12 -0.221 0.057 0.070 - 1C2257OBT78 13 -0.052 0.259 0.071 - 1C2257OBT58 14 0.035 0.008 0.095 - 1C2257OBT67 15 0.040 0.505 0.070 - 1C2257OBT56 16 0.209 0.707 0.071 - 1C2257OBT76 17 0.296 0.457 0.095 - 1C2257 OB12 18 0.229 0.742 0.730 - 1C2257 OB23 19 0.061 0.539 0.729 - 1C2257 OB21 20 0.490 0.790 0.706 - 1C2257 ST1 21 0.336 0.840 0.668 - 1C2257 ST4 22 -0.170 0.238 0.669 - 1C2257 ST7 23 -0.072 0.407 0.132 - 1C2257 FET8 24 -0.082 0.112 0.131 - 1C2257 ST5 25 0.183 0.856 0.132 - 1C2257 AT6 26 0.179 0.561 0.131 - 1C2257 ST3 27 0.081 0.391 0.668 - 1C2257 ST2 28 0.091 0.686 0.669 - 1C2257 HO3 29 0.084 0.120 0.595 - 1C2257 HO4 30 0.181 0.230 0.205 - 1C2257 HO2 31 0.441 0.679 0.205 - 1C2257 HO1 32 0.344 0.568 0.595 - 1C2257 OHS3 33 0.101 0.122 0.499 - 1C2257 OHS4 34 0.163 0.228 0.301 - 1C2257 OH2 35 0.424 0.677 0.301 - 1C2257 OH1 36 0.362 0.570 0.499 - 1C2257 AO4 37 0.260 0.101 0.400 - 1C2257 MGO3 38 0.004 0.249 0.400 - 1C2257 AO1 39 0.265 0.698 0.400 - 1C2257 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2257.itp b/package/ClayCode/data/data/UCS/CD21/C2257.itp deleted file mode 100644 index 3b73b5ce..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2257.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2257 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2257 OB11 1 -1.055442 16.000000 - 2 obos 1 C2257 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2257 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2257 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2257 OB55 5 -1.055442 16.000000 - 6 obts 1 C2257 OBT66 6 -1.174242 16.000000 - 7 obos 1 C2257 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2257 OB22 8 -1.055442 16.000000 - 9 ob 1 C2257 OB34 9 -1.055442 16.000000 - 10 ob 1 C2257 OB14 10 -1.055442 16.000000 - 11 ob 1 C2257 OB43 11 -1.055442 16.000000 - 12 obts 1 C2257 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2257 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2257 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2257 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2257 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2257 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2257 OB12 18 -1.055442 16.000000 - 19 ob 1 C2257 OB23 19 -1.055442 16.000000 - 20 ob 1 C2257 OB21 20 -1.055442 16.000000 - 21 st 1 C2257 ST1 21 2.100000 28.090000 - 22 st 1 C2257 ST4 22 2.100000 28.090000 - 23 st 1 C2257 ST7 23 2.100000 28.090000 - 24 fet 1 C2257 FET8 24 1.575000 55.850000 - 25 st 1 C2257 ST5 25 2.100000 28.090000 - 26 at 1 C2257 AT6 26 1.575000 26.980000 - 27 st 1 C2257 ST3 27 2.100000 28.090000 - 28 st 1 C2257 ST2 28 2.100000 28.090000 - 29 ho 1 C2257 HO3 29 0.425000 1.008000 - 30 ho 1 C2257 HO4 30 0.425000 1.008000 - 31 ho 1 C2257 HO2 31 0.425000 1.008000 - 32 ho 1 C2257 HO1 32 0.425000 1.008000 - 33 ohs 1 C2257 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2257 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2257 OH2 35 -0.955440 16.000000 - 36 oh 1 C2257 OH1 36 -0.955440 16.000000 - 37 ao 1 C2257 AO4 37 1.575000 26.980000 - 38 mgo 1 C2257 MGO3 38 1.360000 24.310000 - 39 ao 1 C2257 AO1 39 1.575000 26.980000 - 40 ao 1 C2257 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2258.gro b/package/ClayCode/data/data/UCS/CD21/C2258.gro deleted file mode 100644 index a4807d87..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2258.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2258 - 40 - 1C2258OBO11 1 0.317 0.847 0.506 - 1C2258 OB44 2 -0.155 0.225 0.507 - 1C2258 OB77 3 -0.053 0.400 0.294 - 1C2258OBT88 4 -0.097 0.125 0.294 - 1C2258OBO55 5 0.202 0.848 0.294 - 1C2258OBT66 6 0.164 0.574 0.294 - 1C2258 OB33 7 0.062 0.399 0.506 - 1C2258OBO22 8 0.106 0.673 0.507 - 1C2258 OB34 9 -0.031 0.293 0.730 - 1C2258 OB14 10 0.316 0.988 0.729 - 1C2258 OB43 11 0.229 0.342 0.706 - 1C2258OBT85 12 -0.221 0.057 0.070 - 1C2258OBT78 13 -0.052 0.259 0.071 - 1C2258OBT58 14 0.035 0.008 0.095 - 1C2258OBT67 15 0.040 0.505 0.070 - 1C2258OBT56 16 0.209 0.707 0.071 - 1C2258OBT76 17 0.296 0.457 0.095 - 1C2258 OB12 18 0.229 0.742 0.730 - 1C2258 OB23 19 0.061 0.539 0.729 - 1C2258 OB21 20 0.490 0.790 0.706 - 1C2258 ST1 21 0.336 0.840 0.668 - 1C2258 ST4 22 -0.170 0.238 0.669 - 1C2258 ST7 23 -0.072 0.407 0.132 - 1C2258 FET8 24 -0.082 0.112 0.131 - 1C2258 ST5 25 0.183 0.856 0.132 - 1C2258 AT6 26 0.179 0.561 0.131 - 1C2258 ST3 27 0.081 0.391 0.668 - 1C2258 ST2 28 0.091 0.686 0.669 - 1C2258 HO3 29 0.084 0.120 0.595 - 1C2258 HO4 30 0.181 0.230 0.205 - 1C2258 HO2 31 0.441 0.679 0.205 - 1C2258 HO1 32 0.344 0.568 0.595 - 1C2258 OH3 33 0.101 0.122 0.499 - 1C2258 OH4 34 0.163 0.228 0.301 - 1C2258 OHS2 35 0.424 0.677 0.301 - 1C2258 OHS1 36 0.362 0.570 0.499 - 1C2258 AO4 37 0.260 0.101 0.400 - 1C2258 AO3 38 0.004 0.249 0.400 - 1C2258 MGO1 39 0.265 0.698 0.400 - 1C2258 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2258.itp b/package/ClayCode/data/data/UCS/CD21/C2258.itp deleted file mode 100644 index 0852407d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2258.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2258 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2258 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2258 OB44 2 -1.055442 16.000000 - 3 ob 1 C2258 OB77 3 -1.055442 16.000000 - 4 obts 1 C2258 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2258 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2258 OBT66 6 -1.174242 16.000000 - 7 ob 1 C2258 OB33 7 -1.055442 16.000000 - 8 obos 1 C2258 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2258 OB34 9 -1.055442 16.000000 - 10 ob 1 C2258 OB14 10 -1.055442 16.000000 - 11 ob 1 C2258 OB43 11 -1.055442 16.000000 - 12 obts 1 C2258 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2258 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2258 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2258 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2258 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2258 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2258 OB12 18 -1.055442 16.000000 - 19 ob 1 C2258 OB23 19 -1.055442 16.000000 - 20 ob 1 C2258 OB21 20 -1.055442 16.000000 - 21 st 1 C2258 ST1 21 2.100000 28.090000 - 22 st 1 C2258 ST4 22 2.100000 28.090000 - 23 st 1 C2258 ST7 23 2.100000 28.090000 - 24 fet 1 C2258 FET8 24 1.575000 55.850000 - 25 st 1 C2258 ST5 25 2.100000 28.090000 - 26 at 1 C2258 AT6 26 1.575000 26.980000 - 27 st 1 C2258 ST3 27 2.100000 28.090000 - 28 st 1 C2258 ST2 28 2.100000 28.090000 - 29 ho 1 C2258 HO3 29 0.425000 1.008000 - 30 ho 1 C2258 HO4 30 0.425000 1.008000 - 31 ho 1 C2258 HO2 31 0.425000 1.008000 - 32 ho 1 C2258 HO1 32 0.425000 1.008000 - 33 oh 1 C2258 OH3 33 -0.955440 16.000000 - 34 oh 1 C2258 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2258 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2258 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2258 AO4 37 1.575000 26.980000 - 38 ao 1 C2258 AO3 38 1.575000 26.980000 - 39 mgo 1 C2258 MGO1 39 1.360000 24.310000 - 40 ao 1 C2258 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2259.gro b/package/ClayCode/data/data/UCS/CD21/C2259.gro deleted file mode 100644 index 94c7fdd0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2259.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2259 - 40 - 1C2259 OB11 1 0.317 0.847 0.506 - 1C2259 OB44 2 -0.155 0.225 0.507 - 1C2259 OB77 3 -0.053 0.400 0.294 - 1C2259 OB88 4 -0.097 0.125 0.294 - 1C2259 OB55 5 0.202 0.848 0.294 - 1C2259OBT66 6 0.164 0.574 0.294 - 1C2259 OB33 7 0.062 0.399 0.506 - 1C2259 OB22 8 0.106 0.673 0.507 - 1C2259 OB34 9 -0.031 0.293 0.730 - 1C2259 OB14 10 0.316 0.988 0.729 - 1C2259 OB43 11 0.229 0.342 0.706 - 1C2259 OB85 12 -0.221 0.057 0.070 - 1C2259 OB78 13 -0.052 0.259 0.071 - 1C2259 OB58 14 0.035 0.008 0.095 - 1C2259OBT67 15 0.040 0.505 0.070 - 1C2259OBT56 16 0.209 0.707 0.071 - 1C2259OBT76 17 0.296 0.457 0.095 - 1C2259 OB12 18 0.229 0.742 0.730 - 1C2259 OB23 19 0.061 0.539 0.729 - 1C2259 OB21 20 0.490 0.790 0.706 - 1C2259 ST1 21 0.336 0.840 0.668 - 1C2259 ST4 22 -0.170 0.238 0.669 - 1C2259 ST7 23 -0.072 0.407 0.132 - 1C2259 ST8 24 -0.082 0.112 0.131 - 1C2259 ST5 25 0.183 0.856 0.132 - 1C2259 AT6 26 0.179 0.561 0.131 - 1C2259 ST3 27 0.081 0.391 0.668 - 1C2259 ST2 28 0.091 0.686 0.669 - 1C2259 HO3 29 0.084 0.120 0.595 - 1C2259 HO4 30 0.181 0.230 0.205 - 1C2259 HO2 31 0.441 0.679 0.205 - 1C2259 HO1 32 0.344 0.568 0.595 - 1C2259 OH3 33 0.101 0.122 0.499 - 1C2259 OH4 34 0.163 0.228 0.301 - 1C2259 OH2 35 0.424 0.677 0.301 - 1C2259 OH1 36 0.362 0.570 0.499 - 1C2259 AO4 37 0.260 0.101 0.400 - 1C2259 FEO3 38 0.004 0.249 0.400 - 1C2259 FEO1 39 0.265 0.698 0.400 - 1C2259 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2259.itp b/package/ClayCode/data/data/UCS/CD21/C2259.itp deleted file mode 100644 index 6ff93ab4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2259.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2259 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2259 OB11 1 -1.049992 16.000000 - 2 ob 1 C2259 OB44 2 -1.049992 16.000000 - 3 ob 1 C2259 OB77 3 -1.049992 16.000000 - 4 ob 1 C2259 OB88 4 -1.049992 16.000000 - 5 ob 1 C2259 OB55 5 -1.049992 16.000000 - 6 obts 1 C2259 OBT66 6 -1.168792 16.000000 - 7 ob 1 C2259 OB33 7 -1.049992 16.000000 - 8 ob 1 C2259 OB22 8 -1.049992 16.000000 - 9 ob 1 C2259 OB34 9 -1.049992 16.000000 - 10 ob 1 C2259 OB14 10 -1.049992 16.000000 - 11 ob 1 C2259 OB43 11 -1.049992 16.000000 - 12 ob 1 C2259 OB85 12 -1.049992 16.000000 - 13 ob 1 C2259 OB78 13 -1.049992 16.000000 - 14 ob 1 C2259 OB58 14 -1.049992 16.000000 - 15 obts 1 C2259 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2259 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2259 OBT76 17 -1.168792 16.000000 - 18 ob 1 C2259 OB12 18 -1.049992 16.000000 - 19 ob 1 C2259 OB23 19 -1.049992 16.000000 - 20 ob 1 C2259 OB21 20 -1.049992 16.000000 - 21 st 1 C2259 ST1 21 2.100000 28.090000 - 22 st 1 C2259 ST4 22 2.100000 28.090000 - 23 st 1 C2259 ST7 23 2.100000 28.090000 - 24 st 1 C2259 ST8 24 2.100000 28.090000 - 25 st 1 C2259 ST5 25 2.100000 28.090000 - 26 at 1 C2259 AT6 26 1.575000 26.980000 - 27 st 1 C2259 ST3 27 2.100000 28.090000 - 28 st 1 C2259 ST2 28 2.100000 28.090000 - 29 ho 1 C2259 HO3 29 0.425000 1.008000 - 30 ho 1 C2259 HO4 30 0.425000 1.008000 - 31 ho 1 C2259 HO2 31 0.425000 1.008000 - 32 ho 1 C2259 HO1 32 0.425000 1.008000 - 33 oh 1 C2259 OH3 33 -0.949990 16.000000 - 34 oh 1 C2259 OH4 34 -0.949990 16.000000 - 35 oh 1 C2259 OH2 35 -0.949990 16.000000 - 36 oh 1 C2259 OH1 36 -0.949990 16.000000 - 37 ao 1 C2259 AO4 37 1.575000 26.980000 - 38 feo 1 C2259 FEO3 38 1.575000 55.850000 - 39 feo 1 C2259 FEO1 39 1.575000 55.850000 - 40 ao 1 C2259 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2260.gro b/package/ClayCode/data/data/UCS/CD21/C2260.gro deleted file mode 100644 index 54d85368..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2260.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2260 - 40 - 1C2260OBO11 1 0.317 0.847 0.506 - 1C2260 OB44 2 -0.155 0.225 0.507 - 1C2260 OB77 3 -0.053 0.400 0.294 - 1C2260 OB88 4 -0.097 0.125 0.294 - 1C2260OBO55 5 0.202 0.848 0.294 - 1C2260OBT66 6 0.164 0.574 0.294 - 1C2260 OB33 7 0.062 0.399 0.506 - 1C2260OBO22 8 0.106 0.673 0.507 - 1C2260 OB34 9 -0.031 0.293 0.730 - 1C2260 OB14 10 0.316 0.988 0.729 - 1C2260 OB43 11 0.229 0.342 0.706 - 1C2260 OB85 12 -0.221 0.057 0.070 - 1C2260 OB78 13 -0.052 0.259 0.071 - 1C2260 OB58 14 0.035 0.008 0.095 - 1C2260OBT67 15 0.040 0.505 0.070 - 1C2260OBT56 16 0.209 0.707 0.071 - 1C2260OBT76 17 0.296 0.457 0.095 - 1C2260 OB12 18 0.229 0.742 0.730 - 1C2260 OB23 19 0.061 0.539 0.729 - 1C2260 OB21 20 0.490 0.790 0.706 - 1C2260 ST1 21 0.336 0.840 0.668 - 1C2260 ST4 22 -0.170 0.238 0.669 - 1C2260 ST7 23 -0.072 0.407 0.132 - 1C2260 ST8 24 -0.082 0.112 0.131 - 1C2260 ST5 25 0.183 0.856 0.132 - 1C2260 AT6 26 0.179 0.561 0.131 - 1C2260 ST3 27 0.081 0.391 0.668 - 1C2260 ST2 28 0.091 0.686 0.669 - 1C2260 HO3 29 0.084 0.120 0.595 - 1C2260 HO4 30 0.181 0.230 0.205 - 1C2260 HO2 31 0.441 0.679 0.205 - 1C2260 HO1 32 0.344 0.568 0.595 - 1C2260 OH3 33 0.101 0.122 0.499 - 1C2260 OH4 34 0.163 0.228 0.301 - 1C2260 OHS2 35 0.424 0.677 0.301 - 1C2260 OHS1 36 0.362 0.570 0.499 - 1C2260 AO4 37 0.260 0.101 0.400 - 1C2260 FEO3 38 0.004 0.249 0.400 - 1C2260 FE21 39 0.265 0.698 0.400 - 1C2260 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2260.itp b/package/ClayCode/data/data/UCS/CD21/C2260.itp deleted file mode 100644 index 4cd519e3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2260.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2260 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2260 OBO11 1 -1.186250 16.000000 - 2 ob 1 C2260 OB44 2 -1.055450 16.000000 - 3 ob 1 C2260 OB77 3 -1.055450 16.000000 - 4 ob 1 C2260 OB88 4 -1.055450 16.000000 - 5 obos 1 C2260 OBO55 5 -1.186250 16.000000 - 6 obts 1 C2260 OBT66 6 -1.174250 16.000000 - 7 ob 1 C2260 OB33 7 -1.055450 16.000000 - 8 obos 1 C2260 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2260 OB34 9 -1.055450 16.000000 - 10 ob 1 C2260 OB14 10 -1.055450 16.000000 - 11 ob 1 C2260 OB43 11 -1.055450 16.000000 - 12 ob 1 C2260 OB85 12 -1.055450 16.000000 - 13 ob 1 C2260 OB78 13 -1.055450 16.000000 - 14 ob 1 C2260 OB58 14 -1.055450 16.000000 - 15 obts 1 C2260 OBT67 15 -1.174250 16.000000 - 16 obts 1 C2260 OBT56 16 -1.174250 16.000000 - 17 obts 1 C2260 OBT76 17 -1.174250 16.000000 - 18 ob 1 C2260 OB12 18 -1.055450 16.000000 - 19 ob 1 C2260 OB23 19 -1.055450 16.000000 - 20 ob 1 C2260 OB21 20 -1.055450 16.000000 - 21 st 1 C2260 ST1 21 2.100000 28.090000 - 22 st 1 C2260 ST4 22 2.100000 28.090000 - 23 st 1 C2260 ST7 23 2.100000 28.090000 - 24 st 1 C2260 ST8 24 2.100000 28.090000 - 25 st 1 C2260 ST5 25 2.100000 28.090000 - 26 at 1 C2260 AT6 26 1.575000 26.980000 - 27 st 1 C2260 ST3 27 2.100000 28.090000 - 28 st 1 C2260 ST2 28 2.100000 28.090000 - 29 ho 1 C2260 HO3 29 0.425000 1.008000 - 30 ho 1 C2260 HO4 30 0.425000 1.008000 - 31 ho 1 C2260 HO2 31 0.425000 1.008000 - 32 ho 1 C2260 HO1 32 0.425000 1.008000 - 33 oh 1 C2260 OH3 33 -0.955450 16.000000 - 34 oh 1 C2260 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2260 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2260 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2260 AO4 37 1.575000 26.980000 - 38 feo 1 C2260 FEO3 38 1.575000 55.850000 - 39 fe2 1 C2260 FE21 39 1.360000 55.850000 - 40 ao 1 C2260 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2261.gro b/package/ClayCode/data/data/UCS/CD21/C2261.gro deleted file mode 100644 index be2636db..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2261.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2261 - 40 - 1C2261OBO11 1 0.317 0.847 0.506 - 1C2261 OB44 2 -0.155 0.225 0.507 - 1C2261 OB77 3 -0.053 0.400 0.294 - 1C2261 OB88 4 -0.097 0.125 0.294 - 1C2261OBO55 5 0.202 0.848 0.294 - 1C2261OBT66 6 0.164 0.574 0.294 - 1C2261 OB33 7 0.062 0.399 0.506 - 1C2261OBO22 8 0.106 0.673 0.507 - 1C2261 OB34 9 -0.031 0.293 0.730 - 1C2261 OB14 10 0.316 0.988 0.729 - 1C2261 OB43 11 0.229 0.342 0.706 - 1C2261 OB85 12 -0.221 0.057 0.070 - 1C2261 OB78 13 -0.052 0.259 0.071 - 1C2261 OB58 14 0.035 0.008 0.095 - 1C2261OBT67 15 0.040 0.505 0.070 - 1C2261OBT56 16 0.209 0.707 0.071 - 1C2261OBT76 17 0.296 0.457 0.095 - 1C2261 OB12 18 0.229 0.742 0.730 - 1C2261 OB23 19 0.061 0.539 0.729 - 1C2261 OB21 20 0.490 0.790 0.706 - 1C2261 ST1 21 0.336 0.840 0.668 - 1C2261 ST4 22 -0.170 0.238 0.669 - 1C2261 ST7 23 -0.072 0.407 0.132 - 1C2261 ST8 24 -0.082 0.112 0.131 - 1C2261 ST5 25 0.183 0.856 0.132 - 1C2261 AT6 26 0.179 0.561 0.131 - 1C2261 ST3 27 0.081 0.391 0.668 - 1C2261 ST2 28 0.091 0.686 0.669 - 1C2261 HO3 29 0.084 0.120 0.595 - 1C2261 HO4 30 0.181 0.230 0.205 - 1C2261 HO2 31 0.441 0.679 0.205 - 1C2261 HO1 32 0.344 0.568 0.595 - 1C2261 OH3 33 0.101 0.122 0.499 - 1C2261 OH4 34 0.163 0.228 0.301 - 1C2261 OHS2 35 0.424 0.677 0.301 - 1C2261 OHS1 36 0.362 0.570 0.499 - 1C2261 AO4 37 0.260 0.101 0.400 - 1C2261 FEO3 38 0.004 0.249 0.400 - 1C2261 MGO1 39 0.265 0.698 0.400 - 1C2261 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2261.itp b/package/ClayCode/data/data/UCS/CD21/C2261.itp deleted file mode 100644 index 4c1ad8cd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2261.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2261 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2261 OBO11 1 -1.186250 16.000000 - 2 ob 1 C2261 OB44 2 -1.055450 16.000000 - 3 ob 1 C2261 OB77 3 -1.055450 16.000000 - 4 ob 1 C2261 OB88 4 -1.055450 16.000000 - 5 obos 1 C2261 OBO55 5 -1.186250 16.000000 - 6 obts 1 C2261 OBT66 6 -1.174250 16.000000 - 7 ob 1 C2261 OB33 7 -1.055450 16.000000 - 8 obos 1 C2261 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2261 OB34 9 -1.055450 16.000000 - 10 ob 1 C2261 OB14 10 -1.055450 16.000000 - 11 ob 1 C2261 OB43 11 -1.055450 16.000000 - 12 ob 1 C2261 OB85 12 -1.055450 16.000000 - 13 ob 1 C2261 OB78 13 -1.055450 16.000000 - 14 ob 1 C2261 OB58 14 -1.055450 16.000000 - 15 obts 1 C2261 OBT67 15 -1.174250 16.000000 - 16 obts 1 C2261 OBT56 16 -1.174250 16.000000 - 17 obts 1 C2261 OBT76 17 -1.174250 16.000000 - 18 ob 1 C2261 OB12 18 -1.055450 16.000000 - 19 ob 1 C2261 OB23 19 -1.055450 16.000000 - 20 ob 1 C2261 OB21 20 -1.055450 16.000000 - 21 st 1 C2261 ST1 21 2.100000 28.090000 - 22 st 1 C2261 ST4 22 2.100000 28.090000 - 23 st 1 C2261 ST7 23 2.100000 28.090000 - 24 st 1 C2261 ST8 24 2.100000 28.090000 - 25 st 1 C2261 ST5 25 2.100000 28.090000 - 26 at 1 C2261 AT6 26 1.575000 26.980000 - 27 st 1 C2261 ST3 27 2.100000 28.090000 - 28 st 1 C2261 ST2 28 2.100000 28.090000 - 29 ho 1 C2261 HO3 29 0.425000 1.008000 - 30 ho 1 C2261 HO4 30 0.425000 1.008000 - 31 ho 1 C2261 HO2 31 0.425000 1.008000 - 32 ho 1 C2261 HO1 32 0.425000 1.008000 - 33 oh 1 C2261 OH3 33 -0.955450 16.000000 - 34 oh 1 C2261 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2261 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2261 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2261 AO4 37 1.575000 26.980000 - 38 feo 1 C2261 FEO3 38 1.575000 55.850000 - 39 mgo 1 C2261 MGO1 39 1.360000 24.310000 - 40 ao 1 C2261 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2262.gro b/package/ClayCode/data/data/UCS/CD21/C2262.gro deleted file mode 100644 index 20107bc8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2262.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2262 - 40 - 1C2262 OB11 1 0.317 0.847 0.506 - 1C2262OBO44 2 -0.155 0.225 0.507 - 1C2262OBO77 3 -0.053 0.400 0.294 - 1C2262OBO88 4 -0.097 0.125 0.294 - 1C2262 OB55 5 0.202 0.848 0.294 - 1C2262OBT66 6 0.164 0.574 0.294 - 1C2262OBO33 7 0.062 0.399 0.506 - 1C2262 OB22 8 0.106 0.673 0.507 - 1C2262 OB34 9 -0.031 0.293 0.730 - 1C2262 OB14 10 0.316 0.988 0.729 - 1C2262 OB43 11 0.229 0.342 0.706 - 1C2262 OB85 12 -0.221 0.057 0.070 - 1C2262 OB78 13 -0.052 0.259 0.071 - 1C2262 OB58 14 0.035 0.008 0.095 - 1C2262OBT67 15 0.040 0.505 0.070 - 1C2262OBT56 16 0.209 0.707 0.071 - 1C2262OBT76 17 0.296 0.457 0.095 - 1C2262 OB12 18 0.229 0.742 0.730 - 1C2262 OB23 19 0.061 0.539 0.729 - 1C2262 OB21 20 0.490 0.790 0.706 - 1C2262 ST1 21 0.336 0.840 0.668 - 1C2262 ST4 22 -0.170 0.238 0.669 - 1C2262 ST7 23 -0.072 0.407 0.132 - 1C2262 ST8 24 -0.082 0.112 0.131 - 1C2262 ST5 25 0.183 0.856 0.132 - 1C2262 AT6 26 0.179 0.561 0.131 - 1C2262 ST3 27 0.081 0.391 0.668 - 1C2262 ST2 28 0.091 0.686 0.669 - 1C2262 HO3 29 0.084 0.120 0.595 - 1C2262 HO4 30 0.181 0.230 0.205 - 1C2262 HO2 31 0.441 0.679 0.205 - 1C2262 HO1 32 0.344 0.568 0.595 - 1C2262 OHS3 33 0.101 0.122 0.499 - 1C2262 OHS4 34 0.163 0.228 0.301 - 1C2262 OH2 35 0.424 0.677 0.301 - 1C2262 OH1 36 0.362 0.570 0.499 - 1C2262 AO4 37 0.260 0.101 0.400 - 1C2262 FE23 38 0.004 0.249 0.400 - 1C2262 FEO1 39 0.265 0.698 0.400 - 1C2262 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2262.itp b/package/ClayCode/data/data/UCS/CD21/C2262.itp deleted file mode 100644 index 68e20200..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2262.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2262 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2262 OB11 1 -1.050000 16.000000 - 2 obos 1 C2262 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2262 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2262 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2262 OB55 5 -1.050000 16.000000 - 6 obts 1 C2262 OBT66 6 -1.168800 16.000000 - 7 obos 1 C2262 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2262 OB22 8 -1.050000 16.000000 - 9 ob 1 C2262 OB34 9 -1.050000 16.000000 - 10 ob 1 C2262 OB14 10 -1.050000 16.000000 - 11 ob 1 C2262 OB43 11 -1.050000 16.000000 - 12 ob 1 C2262 OB85 12 -1.050000 16.000000 - 13 ob 1 C2262 OB78 13 -1.050000 16.000000 - 14 ob 1 C2262 OB58 14 -1.050000 16.000000 - 15 obts 1 C2262 OBT67 15 -1.168800 16.000000 - 16 obts 1 C2262 OBT56 16 -1.168800 16.000000 - 17 obts 1 C2262 OBT76 17 -1.168800 16.000000 - 18 ob 1 C2262 OB12 18 -1.050000 16.000000 - 19 ob 1 C2262 OB23 19 -1.050000 16.000000 - 20 ob 1 C2262 OB21 20 -1.050000 16.000000 - 21 st 1 C2262 ST1 21 2.100000 28.090000 - 22 st 1 C2262 ST4 22 2.100000 28.090000 - 23 st 1 C2262 ST7 23 2.100000 28.090000 - 24 st 1 C2262 ST8 24 2.100000 28.090000 - 25 st 1 C2262 ST5 25 2.100000 28.090000 - 26 at 1 C2262 AT6 26 1.575000 26.980000 - 27 st 1 C2262 ST3 27 2.100000 28.090000 - 28 st 1 C2262 ST2 28 2.100000 28.090000 - 29 ho 1 C2262 HO3 29 0.425000 1.008000 - 30 ho 1 C2262 HO4 30 0.425000 1.008000 - 31 ho 1 C2262 HO2 31 0.425000 1.008000 - 32 ho 1 C2262 HO1 32 0.425000 1.008000 - 33 ohs 1 C2262 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2262 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2262 OH2 35 -0.950000 16.000000 - 36 oh 1 C2262 OH1 36 -0.950000 16.000000 - 37 ao 1 C2262 AO4 37 1.575000 26.980000 - 38 fe2 1 C2262 FE23 38 1.360000 55.850000 - 39 feo 1 C2262 FEO1 39 1.575000 55.850000 - 40 ao 1 C2262 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2263.gro b/package/ClayCode/data/data/UCS/CD21/C2263.gro deleted file mode 100644 index ab540cb7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2263.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2263 - 40 - 1C2263 OB11 1 0.317 0.847 0.506 - 1C2263OBO44 2 -0.155 0.225 0.507 - 1C2263OBO77 3 -0.053 0.400 0.294 - 1C2263OBO88 4 -0.097 0.125 0.294 - 1C2263 OB55 5 0.202 0.848 0.294 - 1C2263OBT66 6 0.164 0.574 0.294 - 1C2263OBO33 7 0.062 0.399 0.506 - 1C2263 OB22 8 0.106 0.673 0.507 - 1C2263 OB34 9 -0.031 0.293 0.730 - 1C2263 OB14 10 0.316 0.988 0.729 - 1C2263 OB43 11 0.229 0.342 0.706 - 1C2263 OB85 12 -0.221 0.057 0.070 - 1C2263 OB78 13 -0.052 0.259 0.071 - 1C2263 OB58 14 0.035 0.008 0.095 - 1C2263OBT67 15 0.040 0.505 0.070 - 1C2263OBT56 16 0.209 0.707 0.071 - 1C2263OBT76 17 0.296 0.457 0.095 - 1C2263 OB12 18 0.229 0.742 0.730 - 1C2263 OB23 19 0.061 0.539 0.729 - 1C2263 OB21 20 0.490 0.790 0.706 - 1C2263 ST1 21 0.336 0.840 0.668 - 1C2263 ST4 22 -0.170 0.238 0.669 - 1C2263 ST7 23 -0.072 0.407 0.132 - 1C2263 ST8 24 -0.082 0.112 0.131 - 1C2263 ST5 25 0.183 0.856 0.132 - 1C2263 AT6 26 0.179 0.561 0.131 - 1C2263 ST3 27 0.081 0.391 0.668 - 1C2263 ST2 28 0.091 0.686 0.669 - 1C2263 HO3 29 0.084 0.120 0.595 - 1C2263 HO4 30 0.181 0.230 0.205 - 1C2263 HO2 31 0.441 0.679 0.205 - 1C2263 HO1 32 0.344 0.568 0.595 - 1C2263 OHS3 33 0.101 0.122 0.499 - 1C2263 OHS4 34 0.163 0.228 0.301 - 1C2263 OH2 35 0.424 0.677 0.301 - 1C2263 OH1 36 0.362 0.570 0.499 - 1C2263 AO4 37 0.260 0.101 0.400 - 1C2263 MGO3 38 0.004 0.249 0.400 - 1C2263 FEO1 39 0.265 0.698 0.400 - 1C2263 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2263.itp b/package/ClayCode/data/data/UCS/CD21/C2263.itp deleted file mode 100644 index c855365c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2263.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2263 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2263 OB11 1 -1.050000 16.000000 - 2 obos 1 C2263 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2263 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2263 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2263 OB55 5 -1.050000 16.000000 - 6 obts 1 C2263 OBT66 6 -1.168800 16.000000 - 7 obos 1 C2263 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2263 OB22 8 -1.050000 16.000000 - 9 ob 1 C2263 OB34 9 -1.050000 16.000000 - 10 ob 1 C2263 OB14 10 -1.050000 16.000000 - 11 ob 1 C2263 OB43 11 -1.050000 16.000000 - 12 ob 1 C2263 OB85 12 -1.050000 16.000000 - 13 ob 1 C2263 OB78 13 -1.050000 16.000000 - 14 ob 1 C2263 OB58 14 -1.050000 16.000000 - 15 obts 1 C2263 OBT67 15 -1.168800 16.000000 - 16 obts 1 C2263 OBT56 16 -1.168800 16.000000 - 17 obts 1 C2263 OBT76 17 -1.168800 16.000000 - 18 ob 1 C2263 OB12 18 -1.050000 16.000000 - 19 ob 1 C2263 OB23 19 -1.050000 16.000000 - 20 ob 1 C2263 OB21 20 -1.050000 16.000000 - 21 st 1 C2263 ST1 21 2.100000 28.090000 - 22 st 1 C2263 ST4 22 2.100000 28.090000 - 23 st 1 C2263 ST7 23 2.100000 28.090000 - 24 st 1 C2263 ST8 24 2.100000 28.090000 - 25 st 1 C2263 ST5 25 2.100000 28.090000 - 26 at 1 C2263 AT6 26 1.575000 26.980000 - 27 st 1 C2263 ST3 27 2.100000 28.090000 - 28 st 1 C2263 ST2 28 2.100000 28.090000 - 29 ho 1 C2263 HO3 29 0.425000 1.008000 - 30 ho 1 C2263 HO4 30 0.425000 1.008000 - 31 ho 1 C2263 HO2 31 0.425000 1.008000 - 32 ho 1 C2263 HO1 32 0.425000 1.008000 - 33 ohs 1 C2263 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2263 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2263 OH2 35 -0.950000 16.000000 - 36 oh 1 C2263 OH1 36 -0.950000 16.000000 - 37 ao 1 C2263 AO4 37 1.575000 26.980000 - 38 mgo 1 C2263 MGO3 38 1.360000 24.310000 - 39 feo 1 C2263 FEO1 39 1.575000 55.850000 - 40 ao 1 C2263 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2264.gro b/package/ClayCode/data/data/UCS/CD21/C2264.gro deleted file mode 100644 index 993d2306..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2264.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2264 - 40 - 1C2264OBO11 1 0.317 0.847 0.506 - 1C2264OBO44 2 -0.155 0.225 0.507 - 1C2264OBO77 3 -0.053 0.400 0.294 - 1C2264OBO88 4 -0.097 0.125 0.294 - 1C2264OBO55 5 0.202 0.848 0.294 - 1C2264OBT66 6 0.164 0.574 0.294 - 1C2264OBO33 7 0.062 0.399 0.506 - 1C2264OBO22 8 0.106 0.673 0.507 - 1C2264 OB34 9 -0.031 0.293 0.730 - 1C2264 OB14 10 0.316 0.988 0.729 - 1C2264 OB43 11 0.229 0.342 0.706 - 1C2264 OB85 12 -0.221 0.057 0.070 - 1C2264 OB78 13 -0.052 0.259 0.071 - 1C2264 OB58 14 0.035 0.008 0.095 - 1C2264OBT67 15 0.040 0.505 0.070 - 1C2264OBT56 16 0.209 0.707 0.071 - 1C2264OBT76 17 0.296 0.457 0.095 - 1C2264 OB12 18 0.229 0.742 0.730 - 1C2264 OB23 19 0.061 0.539 0.729 - 1C2264 OB21 20 0.490 0.790 0.706 - 1C2264 ST1 21 0.336 0.840 0.668 - 1C2264 ST4 22 -0.170 0.238 0.669 - 1C2264 ST7 23 -0.072 0.407 0.132 - 1C2264 ST8 24 -0.082 0.112 0.131 - 1C2264 ST5 25 0.183 0.856 0.132 - 1C2264 AT6 26 0.179 0.561 0.131 - 1C2264 ST3 27 0.081 0.391 0.668 - 1C2264 ST2 28 0.091 0.686 0.669 - 1C2264 HO3 29 0.084 0.120 0.595 - 1C2264 HO4 30 0.181 0.230 0.205 - 1C2264 HO2 31 0.441 0.679 0.205 - 1C2264 HO1 32 0.344 0.568 0.595 - 1C2264 OHS3 33 0.101 0.122 0.499 - 1C2264 OHS4 34 0.163 0.228 0.301 - 1C2264 OHS2 35 0.424 0.677 0.301 - 1C2264 OHS1 36 0.362 0.570 0.499 - 1C2264 AO4 37 0.260 0.101 0.400 - 1C2264 FE23 38 0.004 0.249 0.400 - 1C2264 FE21 39 0.265 0.698 0.400 - 1C2264 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2264.itp b/package/ClayCode/data/data/UCS/CD21/C2264.itp deleted file mode 100644 index 896c17ae..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2264.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2264 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2264 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2264 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2264 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2264 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2264 OBO55 5 -1.186258 16.000000 - 6 obts 1 C2264 OBT66 6 -1.174258 16.000000 - 7 obos 1 C2264 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2264 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2264 OB34 9 -1.055458 16.000000 - 10 ob 1 C2264 OB14 10 -1.055458 16.000000 - 11 ob 1 C2264 OB43 11 -1.055458 16.000000 - 12 ob 1 C2264 OB85 12 -1.055458 16.000000 - 13 ob 1 C2264 OB78 13 -1.055458 16.000000 - 14 ob 1 C2264 OB58 14 -1.055458 16.000000 - 15 obts 1 C2264 OBT67 15 -1.174258 16.000000 - 16 obts 1 C2264 OBT56 16 -1.174258 16.000000 - 17 obts 1 C2264 OBT76 17 -1.174258 16.000000 - 18 ob 1 C2264 OB12 18 -1.055458 16.000000 - 19 ob 1 C2264 OB23 19 -1.055458 16.000000 - 20 ob 1 C2264 OB21 20 -1.055458 16.000000 - 21 st 1 C2264 ST1 21 2.100000 28.090000 - 22 st 1 C2264 ST4 22 2.100000 28.090000 - 23 st 1 C2264 ST7 23 2.100000 28.090000 - 24 st 1 C2264 ST8 24 2.100000 28.090000 - 25 st 1 C2264 ST5 25 2.100000 28.090000 - 26 at 1 C2264 AT6 26 1.575000 26.980000 - 27 st 1 C2264 ST3 27 2.100000 28.090000 - 28 st 1 C2264 ST2 28 2.100000 28.090000 - 29 ho 1 C2264 HO3 29 0.425000 1.008000 - 30 ho 1 C2264 HO4 30 0.425000 1.008000 - 31 ho 1 C2264 HO2 31 0.425000 1.008000 - 32 ho 1 C2264 HO1 32 0.425000 1.008000 - 33 ohs 1 C2264 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2264 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2264 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2264 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2264 AO4 37 1.575000 26.980000 - 38 fe2 1 C2264 FE23 38 1.360000 55.850000 - 39 fe2 1 C2264 FE21 39 1.360000 55.850000 - 40 ao 1 C2264 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2265.gro b/package/ClayCode/data/data/UCS/CD21/C2265.gro deleted file mode 100644 index bcbc8238..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2265.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2265 - 40 - 1C2265OBO11 1 0.317 0.847 0.506 - 1C2265OBO44 2 -0.155 0.225 0.507 - 1C2265OBO77 3 -0.053 0.400 0.294 - 1C2265OBO88 4 -0.097 0.125 0.294 - 1C2265OBO55 5 0.202 0.848 0.294 - 1C2265OBT66 6 0.164 0.574 0.294 - 1C2265OBO33 7 0.062 0.399 0.506 - 1C2265OBO22 8 0.106 0.673 0.507 - 1C2265 OB34 9 -0.031 0.293 0.730 - 1C2265 OB14 10 0.316 0.988 0.729 - 1C2265 OB43 11 0.229 0.342 0.706 - 1C2265 OB85 12 -0.221 0.057 0.070 - 1C2265 OB78 13 -0.052 0.259 0.071 - 1C2265 OB58 14 0.035 0.008 0.095 - 1C2265OBT67 15 0.040 0.505 0.070 - 1C2265OBT56 16 0.209 0.707 0.071 - 1C2265OBT76 17 0.296 0.457 0.095 - 1C2265 OB12 18 0.229 0.742 0.730 - 1C2265 OB23 19 0.061 0.539 0.729 - 1C2265 OB21 20 0.490 0.790 0.706 - 1C2265 ST1 21 0.336 0.840 0.668 - 1C2265 ST4 22 -0.170 0.238 0.669 - 1C2265 ST7 23 -0.072 0.407 0.132 - 1C2265 ST8 24 -0.082 0.112 0.131 - 1C2265 ST5 25 0.183 0.856 0.132 - 1C2265 AT6 26 0.179 0.561 0.131 - 1C2265 ST3 27 0.081 0.391 0.668 - 1C2265 ST2 28 0.091 0.686 0.669 - 1C2265 HO3 29 0.084 0.120 0.595 - 1C2265 HO4 30 0.181 0.230 0.205 - 1C2265 HO2 31 0.441 0.679 0.205 - 1C2265 HO1 32 0.344 0.568 0.595 - 1C2265 OHS3 33 0.101 0.122 0.499 - 1C2265 OHS4 34 0.163 0.228 0.301 - 1C2265 OHS2 35 0.424 0.677 0.301 - 1C2265 OHS1 36 0.362 0.570 0.499 - 1C2265 AO4 37 0.260 0.101 0.400 - 1C2265 FE23 38 0.004 0.249 0.400 - 1C2265 MGO1 39 0.265 0.698 0.400 - 1C2265 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2265.itp b/package/ClayCode/data/data/UCS/CD21/C2265.itp deleted file mode 100644 index 6a817ecd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2265.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2265 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2265 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2265 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2265 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2265 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2265 OBO55 5 -1.186258 16.000000 - 6 obts 1 C2265 OBT66 6 -1.174258 16.000000 - 7 obos 1 C2265 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2265 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2265 OB34 9 -1.055458 16.000000 - 10 ob 1 C2265 OB14 10 -1.055458 16.000000 - 11 ob 1 C2265 OB43 11 -1.055458 16.000000 - 12 ob 1 C2265 OB85 12 -1.055458 16.000000 - 13 ob 1 C2265 OB78 13 -1.055458 16.000000 - 14 ob 1 C2265 OB58 14 -1.055458 16.000000 - 15 obts 1 C2265 OBT67 15 -1.174258 16.000000 - 16 obts 1 C2265 OBT56 16 -1.174258 16.000000 - 17 obts 1 C2265 OBT76 17 -1.174258 16.000000 - 18 ob 1 C2265 OB12 18 -1.055458 16.000000 - 19 ob 1 C2265 OB23 19 -1.055458 16.000000 - 20 ob 1 C2265 OB21 20 -1.055458 16.000000 - 21 st 1 C2265 ST1 21 2.100000 28.090000 - 22 st 1 C2265 ST4 22 2.100000 28.090000 - 23 st 1 C2265 ST7 23 2.100000 28.090000 - 24 st 1 C2265 ST8 24 2.100000 28.090000 - 25 st 1 C2265 ST5 25 2.100000 28.090000 - 26 at 1 C2265 AT6 26 1.575000 26.980000 - 27 st 1 C2265 ST3 27 2.100000 28.090000 - 28 st 1 C2265 ST2 28 2.100000 28.090000 - 29 ho 1 C2265 HO3 29 0.425000 1.008000 - 30 ho 1 C2265 HO4 30 0.425000 1.008000 - 31 ho 1 C2265 HO2 31 0.425000 1.008000 - 32 ho 1 C2265 HO1 32 0.425000 1.008000 - 33 ohs 1 C2265 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2265 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2265 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2265 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2265 AO4 37 1.575000 26.980000 - 38 fe2 1 C2265 FE23 38 1.360000 55.850000 - 39 mgo 1 C2265 MGO1 39 1.360000 24.310000 - 40 ao 1 C2265 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2266.gro b/package/ClayCode/data/data/UCS/CD21/C2266.gro deleted file mode 100644 index 13400720..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2266.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2266 - 40 - 1C2266OBO11 1 0.317 0.847 0.506 - 1C2266OBO44 2 -0.155 0.225 0.507 - 1C2266OBO77 3 -0.053 0.400 0.294 - 1C2266OBO88 4 -0.097 0.125 0.294 - 1C2266OBO55 5 0.202 0.848 0.294 - 1C2266OBT66 6 0.164 0.574 0.294 - 1C2266OBO33 7 0.062 0.399 0.506 - 1C2266OBO22 8 0.106 0.673 0.507 - 1C2266 OB34 9 -0.031 0.293 0.730 - 1C2266 OB14 10 0.316 0.988 0.729 - 1C2266 OB43 11 0.229 0.342 0.706 - 1C2266 OB85 12 -0.221 0.057 0.070 - 1C2266 OB78 13 -0.052 0.259 0.071 - 1C2266 OB58 14 0.035 0.008 0.095 - 1C2266OBT67 15 0.040 0.505 0.070 - 1C2266OBT56 16 0.209 0.707 0.071 - 1C2266OBT76 17 0.296 0.457 0.095 - 1C2266 OB12 18 0.229 0.742 0.730 - 1C2266 OB23 19 0.061 0.539 0.729 - 1C2266 OB21 20 0.490 0.790 0.706 - 1C2266 ST1 21 0.336 0.840 0.668 - 1C2266 ST4 22 -0.170 0.238 0.669 - 1C2266 ST7 23 -0.072 0.407 0.132 - 1C2266 ST8 24 -0.082 0.112 0.131 - 1C2266 ST5 25 0.183 0.856 0.132 - 1C2266 AT6 26 0.179 0.561 0.131 - 1C2266 ST3 27 0.081 0.391 0.668 - 1C2266 ST2 28 0.091 0.686 0.669 - 1C2266 HO3 29 0.084 0.120 0.595 - 1C2266 HO4 30 0.181 0.230 0.205 - 1C2266 HO2 31 0.441 0.679 0.205 - 1C2266 HO1 32 0.344 0.568 0.595 - 1C2266 OHS3 33 0.101 0.122 0.499 - 1C2266 OHS4 34 0.163 0.228 0.301 - 1C2266 OHS2 35 0.424 0.677 0.301 - 1C2266 OHS1 36 0.362 0.570 0.499 - 1C2266 AO4 37 0.260 0.101 0.400 - 1C2266 MGO3 38 0.004 0.249 0.400 - 1C2266 FE21 39 0.265 0.698 0.400 - 1C2266 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2266.itp b/package/ClayCode/data/data/UCS/CD21/C2266.itp deleted file mode 100644 index ba6cf7e8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2266.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2266 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2266 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2266 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2266 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2266 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2266 OBO55 5 -1.186258 16.000000 - 6 obts 1 C2266 OBT66 6 -1.174258 16.000000 - 7 obos 1 C2266 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2266 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2266 OB34 9 -1.055458 16.000000 - 10 ob 1 C2266 OB14 10 -1.055458 16.000000 - 11 ob 1 C2266 OB43 11 -1.055458 16.000000 - 12 ob 1 C2266 OB85 12 -1.055458 16.000000 - 13 ob 1 C2266 OB78 13 -1.055458 16.000000 - 14 ob 1 C2266 OB58 14 -1.055458 16.000000 - 15 obts 1 C2266 OBT67 15 -1.174258 16.000000 - 16 obts 1 C2266 OBT56 16 -1.174258 16.000000 - 17 obts 1 C2266 OBT76 17 -1.174258 16.000000 - 18 ob 1 C2266 OB12 18 -1.055458 16.000000 - 19 ob 1 C2266 OB23 19 -1.055458 16.000000 - 20 ob 1 C2266 OB21 20 -1.055458 16.000000 - 21 st 1 C2266 ST1 21 2.100000 28.090000 - 22 st 1 C2266 ST4 22 2.100000 28.090000 - 23 st 1 C2266 ST7 23 2.100000 28.090000 - 24 st 1 C2266 ST8 24 2.100000 28.090000 - 25 st 1 C2266 ST5 25 2.100000 28.090000 - 26 at 1 C2266 AT6 26 1.575000 26.980000 - 27 st 1 C2266 ST3 27 2.100000 28.090000 - 28 st 1 C2266 ST2 28 2.100000 28.090000 - 29 ho 1 C2266 HO3 29 0.425000 1.008000 - 30 ho 1 C2266 HO4 30 0.425000 1.008000 - 31 ho 1 C2266 HO2 31 0.425000 1.008000 - 32 ho 1 C2266 HO1 32 0.425000 1.008000 - 33 ohs 1 C2266 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2266 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2266 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2266 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2266 AO4 37 1.575000 26.980000 - 38 mgo 1 C2266 MGO3 38 1.360000 24.310000 - 39 fe2 1 C2266 FE21 39 1.360000 55.850000 - 40 ao 1 C2266 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2267.gro b/package/ClayCode/data/data/UCS/CD21/C2267.gro deleted file mode 100644 index 14d3dca3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2267.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2267 - 40 - 1C2267OBO11 1 0.317 0.847 0.506 - 1C2267OBO44 2 -0.155 0.225 0.507 - 1C2267OBO77 3 -0.053 0.400 0.294 - 1C2267OBO88 4 -0.097 0.125 0.294 - 1C2267OBO55 5 0.202 0.848 0.294 - 1C2267OBT66 6 0.164 0.574 0.294 - 1C2267OBO33 7 0.062 0.399 0.506 - 1C2267OBO22 8 0.106 0.673 0.507 - 1C2267 OB34 9 -0.031 0.293 0.730 - 1C2267 OB14 10 0.316 0.988 0.729 - 1C2267 OB43 11 0.229 0.342 0.706 - 1C2267 OB85 12 -0.221 0.057 0.070 - 1C2267 OB78 13 -0.052 0.259 0.071 - 1C2267 OB58 14 0.035 0.008 0.095 - 1C2267OBT67 15 0.040 0.505 0.070 - 1C2267OBT56 16 0.209 0.707 0.071 - 1C2267OBT76 17 0.296 0.457 0.095 - 1C2267 OB12 18 0.229 0.742 0.730 - 1C2267 OB23 19 0.061 0.539 0.729 - 1C2267 OB21 20 0.490 0.790 0.706 - 1C2267 ST1 21 0.336 0.840 0.668 - 1C2267 ST4 22 -0.170 0.238 0.669 - 1C2267 ST7 23 -0.072 0.407 0.132 - 1C2267 ST8 24 -0.082 0.112 0.131 - 1C2267 ST5 25 0.183 0.856 0.132 - 1C2267 AT6 26 0.179 0.561 0.131 - 1C2267 ST3 27 0.081 0.391 0.668 - 1C2267 ST2 28 0.091 0.686 0.669 - 1C2267 HO3 29 0.084 0.120 0.595 - 1C2267 HO4 30 0.181 0.230 0.205 - 1C2267 HO2 31 0.441 0.679 0.205 - 1C2267 HO1 32 0.344 0.568 0.595 - 1C2267 OHS3 33 0.101 0.122 0.499 - 1C2267 OHS4 34 0.163 0.228 0.301 - 1C2267 OHS2 35 0.424 0.677 0.301 - 1C2267 OHS1 36 0.362 0.570 0.499 - 1C2267 AO4 37 0.260 0.101 0.400 - 1C2267 MGO3 38 0.004 0.249 0.400 - 1C2267 MGO1 39 0.265 0.698 0.400 - 1C2267 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2267.itp b/package/ClayCode/data/data/UCS/CD21/C2267.itp deleted file mode 100644 index 336957c7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2267.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2267 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2267 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2267 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2267 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2267 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2267 OBO55 5 -1.186258 16.000000 - 6 obts 1 C2267 OBT66 6 -1.174258 16.000000 - 7 obos 1 C2267 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2267 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2267 OB34 9 -1.055458 16.000000 - 10 ob 1 C2267 OB14 10 -1.055458 16.000000 - 11 ob 1 C2267 OB43 11 -1.055458 16.000000 - 12 ob 1 C2267 OB85 12 -1.055458 16.000000 - 13 ob 1 C2267 OB78 13 -1.055458 16.000000 - 14 ob 1 C2267 OB58 14 -1.055458 16.000000 - 15 obts 1 C2267 OBT67 15 -1.174258 16.000000 - 16 obts 1 C2267 OBT56 16 -1.174258 16.000000 - 17 obts 1 C2267 OBT76 17 -1.174258 16.000000 - 18 ob 1 C2267 OB12 18 -1.055458 16.000000 - 19 ob 1 C2267 OB23 19 -1.055458 16.000000 - 20 ob 1 C2267 OB21 20 -1.055458 16.000000 - 21 st 1 C2267 ST1 21 2.100000 28.090000 - 22 st 1 C2267 ST4 22 2.100000 28.090000 - 23 st 1 C2267 ST7 23 2.100000 28.090000 - 24 st 1 C2267 ST8 24 2.100000 28.090000 - 25 st 1 C2267 ST5 25 2.100000 28.090000 - 26 at 1 C2267 AT6 26 1.575000 26.980000 - 27 st 1 C2267 ST3 27 2.100000 28.090000 - 28 st 1 C2267 ST2 28 2.100000 28.090000 - 29 ho 1 C2267 HO3 29 0.425000 1.008000 - 30 ho 1 C2267 HO4 30 0.425000 1.008000 - 31 ho 1 C2267 HO2 31 0.425000 1.008000 - 32 ho 1 C2267 HO1 32 0.425000 1.008000 - 33 ohs 1 C2267 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2267 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2267 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2267 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2267 AO4 37 1.575000 26.980000 - 38 mgo 1 C2267 MGO3 38 1.360000 24.310000 - 39 mgo 1 C2267 MGO1 39 1.360000 24.310000 - 40 ao 1 C2267 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2268.gro b/package/ClayCode/data/data/UCS/CD21/C2268.gro deleted file mode 100644 index bd275c65..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2268.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2268 - 40 - 1C2268OBT11 1 0.317 0.847 0.506 - 1C2268 OB44 2 -0.155 0.225 0.507 - 1C2268 OB77 3 -0.053 0.400 0.294 - 1C2268OBT88 4 -0.097 0.125 0.294 - 1C2268 OB55 5 0.202 0.848 0.294 - 1C2268 OB66 6 0.164 0.574 0.294 - 1C2268OBT33 7 0.062 0.399 0.506 - 1C2268 OB22 8 0.106 0.673 0.507 - 1C2268OBT34 9 -0.031 0.293 0.730 - 1C2268OBT14 10 0.316 0.988 0.729 - 1C2268OBT43 11 0.229 0.342 0.706 - 1C2268OBT85 12 -0.221 0.057 0.070 - 1C2268OBT78 13 -0.052 0.259 0.071 - 1C2268OBT58 14 0.035 0.008 0.095 - 1C2268 OB67 15 0.040 0.505 0.070 - 1C2268 OB56 16 0.209 0.707 0.071 - 1C2268 OB76 17 0.296 0.457 0.095 - 1C2268OBT12 18 0.229 0.742 0.730 - 1C2268OBT23 19 0.061 0.539 0.729 - 1C2268OBT21 20 0.490 0.790 0.706 - 1C2268 FET1 21 0.336 0.840 0.668 - 1C2268 ST4 22 -0.170 0.238 0.669 - 1C2268 ST7 23 -0.072 0.407 0.132 - 1C2268 FET8 24 -0.082 0.112 0.131 - 1C2268 ST5 25 0.183 0.856 0.132 - 1C2268 ST6 26 0.179 0.561 0.131 - 1C2268 FET3 27 0.081 0.391 0.668 - 1C2268 ST2 28 0.091 0.686 0.669 - 1C2268 HO3 29 0.084 0.120 0.595 - 1C2268 HO4 30 0.181 0.230 0.205 - 1C2268 HO2 31 0.441 0.679 0.205 - 1C2268 HO1 32 0.344 0.568 0.595 - 1C2268 OH3 33 0.101 0.122 0.499 - 1C2268 OH4 34 0.163 0.228 0.301 - 1C2268 OH2 35 0.424 0.677 0.301 - 1C2268 OH1 36 0.362 0.570 0.499 - 1C2268 AO4 37 0.260 0.101 0.400 - 1C2268 AO3 38 0.004 0.249 0.400 - 1C2268 AO1 39 0.265 0.698 0.400 - 1C2268 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2268.itp b/package/ClayCode/data/data/UCS/CD21/C2268.itp deleted file mode 100644 index 5020b005..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2268.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2268 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2268 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2268 OB44 2 -1.049975 16.000000 - 3 ob 1 C2268 OB77 3 -1.049975 16.000000 - 4 obts 1 C2268 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2268 OB55 5 -1.049975 16.000000 - 6 ob 1 C2268 OB66 6 -1.049975 16.000000 - 7 obts 1 C2268 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2268 OB22 8 -1.049975 16.000000 - 9 obts 1 C2268 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2268 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2268 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2268 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2268 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2268 OBT58 14 -1.168775 16.000000 - 15 ob 1 C2268 OB67 15 -1.049975 16.000000 - 16 ob 1 C2268 OB56 16 -1.049975 16.000000 - 17 ob 1 C2268 OB76 17 -1.049975 16.000000 - 18 obts 1 C2268 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2268 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2268 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2268 FET1 21 1.575000 55.850000 - 22 st 1 C2268 ST4 22 2.100000 28.090000 - 23 st 1 C2268 ST7 23 2.100000 28.090000 - 24 fet 1 C2268 FET8 24 1.575000 55.850000 - 25 st 1 C2268 ST5 25 2.100000 28.090000 - 26 st 1 C2268 ST6 26 2.100000 28.090000 - 27 fet 1 C2268 FET3 27 1.575000 55.850000 - 28 st 1 C2268 ST2 28 2.100000 28.090000 - 29 ho 1 C2268 HO3 29 0.425000 1.008000 - 30 ho 1 C2268 HO4 30 0.425000 1.008000 - 31 ho 1 C2268 HO2 31 0.425000 1.008000 - 32 ho 1 C2268 HO1 32 0.425000 1.008000 - 33 oh 1 C2268 OH3 33 -0.949975 16.000000 - 34 oh 1 C2268 OH4 34 -0.949975 16.000000 - 35 oh 1 C2268 OH2 35 -0.949975 16.000000 - 36 oh 1 C2268 OH1 36 -0.949975 16.000000 - 37 ao 1 C2268 AO4 37 1.575000 26.980000 - 38 ao 1 C2268 AO3 38 1.575000 26.980000 - 39 ao 1 C2268 AO1 39 1.575000 26.980000 - 40 ao 1 C2268 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2269.gro b/package/ClayCode/data/data/UCS/CD21/C2269.gro deleted file mode 100644 index 8022b3f5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2269.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2269 - 40 - 1C2269OBT11 1 0.317 0.847 0.506 - 1C2269 OB44 2 -0.155 0.225 0.507 - 1C2269 OB77 3 -0.053 0.400 0.294 - 1C2269 OB88 4 -0.097 0.125 0.294 - 1C2269 OB55 5 0.202 0.848 0.294 - 1C2269OBT66 6 0.164 0.574 0.294 - 1C2269OBT33 7 0.062 0.399 0.506 - 1C2269 OB22 8 0.106 0.673 0.507 - 1C2269OBT34 9 -0.031 0.293 0.730 - 1C2269OBT14 10 0.316 0.988 0.729 - 1C2269OBT43 11 0.229 0.342 0.706 - 1C2269 OB85 12 -0.221 0.057 0.070 - 1C2269 OB78 13 -0.052 0.259 0.071 - 1C2269 OB58 14 0.035 0.008 0.095 - 1C2269OBT67 15 0.040 0.505 0.070 - 1C2269OBT56 16 0.209 0.707 0.071 - 1C2269OBT76 17 0.296 0.457 0.095 - 1C2269OBT12 18 0.229 0.742 0.730 - 1C2269OBT23 19 0.061 0.539 0.729 - 1C2269OBT21 20 0.490 0.790 0.706 - 1C2269 FET1 21 0.336 0.840 0.668 - 1C2269 ST4 22 -0.170 0.238 0.669 - 1C2269 ST7 23 -0.072 0.407 0.132 - 1C2269 ST8 24 -0.082 0.112 0.131 - 1C2269 ST5 25 0.183 0.856 0.132 - 1C2269 FET6 26 0.179 0.561 0.131 - 1C2269 FET3 27 0.081 0.391 0.668 - 1C2269 ST2 28 0.091 0.686 0.669 - 1C2269 HO3 29 0.084 0.120 0.595 - 1C2269 HO4 30 0.181 0.230 0.205 - 1C2269 HO2 31 0.441 0.679 0.205 - 1C2269 HO1 32 0.344 0.568 0.595 - 1C2269 OH3 33 0.101 0.122 0.499 - 1C2269 OH4 34 0.163 0.228 0.301 - 1C2269 OH2 35 0.424 0.677 0.301 - 1C2269 OH1 36 0.362 0.570 0.499 - 1C2269 AO4 37 0.260 0.101 0.400 - 1C2269 AO3 38 0.004 0.249 0.400 - 1C2269 AO1 39 0.265 0.698 0.400 - 1C2269 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2269.itp b/package/ClayCode/data/data/UCS/CD21/C2269.itp deleted file mode 100644 index 788ca239..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2269.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2269 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2269 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2269 OB44 2 -1.049975 16.000000 - 3 ob 1 C2269 OB77 3 -1.049975 16.000000 - 4 ob 1 C2269 OB88 4 -1.049975 16.000000 - 5 ob 1 C2269 OB55 5 -1.049975 16.000000 - 6 obts 1 C2269 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2269 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2269 OB22 8 -1.049975 16.000000 - 9 obts 1 C2269 OBT34 9 -1.168775 16.000000 - 10 obts 1 C2269 OBT14 10 -1.168775 16.000000 - 11 obts 1 C2269 OBT43 11 -1.168775 16.000000 - 12 ob 1 C2269 OB85 12 -1.049975 16.000000 - 13 ob 1 C2269 OB78 13 -1.049975 16.000000 - 14 ob 1 C2269 OB58 14 -1.049975 16.000000 - 15 obts 1 C2269 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2269 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2269 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2269 OBT12 18 -1.168775 16.000000 - 19 obts 1 C2269 OBT23 19 -1.168775 16.000000 - 20 obts 1 C2269 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2269 FET1 21 1.575000 55.850000 - 22 st 1 C2269 ST4 22 2.100000 28.090000 - 23 st 1 C2269 ST7 23 2.100000 28.090000 - 24 st 1 C2269 ST8 24 2.100000 28.090000 - 25 st 1 C2269 ST5 25 2.100000 28.090000 - 26 fet 1 C2269 FET6 26 1.575000 55.850000 - 27 fet 1 C2269 FET3 27 1.575000 55.850000 - 28 st 1 C2269 ST2 28 2.100000 28.090000 - 29 ho 1 C2269 HO3 29 0.425000 1.008000 - 30 ho 1 C2269 HO4 30 0.425000 1.008000 - 31 ho 1 C2269 HO2 31 0.425000 1.008000 - 32 ho 1 C2269 HO1 32 0.425000 1.008000 - 33 oh 1 C2269 OH3 33 -0.949975 16.000000 - 34 oh 1 C2269 OH4 34 -0.949975 16.000000 - 35 oh 1 C2269 OH2 35 -0.949975 16.000000 - 36 oh 1 C2269 OH1 36 -0.949975 16.000000 - 37 ao 1 C2269 AO4 37 1.575000 26.980000 - 38 ao 1 C2269 AO3 38 1.575000 26.980000 - 39 ao 1 C2269 AO1 39 1.575000 26.980000 - 40 ao 1 C2269 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2270.gro b/package/ClayCode/data/data/UCS/CD21/C2270.gro deleted file mode 100644 index 9861650b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2270.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2270 - 40 - 1C2270OBT11 1 0.317 0.847 0.506 - 1C2270 OB44 2 -0.155 0.225 0.507 - 1C2270 OB77 3 -0.053 0.400 0.294 - 1C2270 OB88 4 -0.097 0.125 0.294 - 1C2270 OB55 5 0.202 0.848 0.294 - 1C2270 OB66 6 0.164 0.574 0.294 - 1C2270OBT33 7 0.062 0.399 0.506 - 1C2270 OB22 8 0.106 0.673 0.507 - 1C2270OBT34 9 -0.031 0.293 0.730 - 1C2270OBT14 10 0.316 0.988 0.729 - 1C2270OBT43 11 0.229 0.342 0.706 - 1C2270 OB85 12 -0.221 0.057 0.070 - 1C2270 OB78 13 -0.052 0.259 0.071 - 1C2270 OB58 14 0.035 0.008 0.095 - 1C2270 OB67 15 0.040 0.505 0.070 - 1C2270 OB56 16 0.209 0.707 0.071 - 1C2270 OB76 17 0.296 0.457 0.095 - 1C2270OBT12 18 0.229 0.742 0.730 - 1C2270OBT23 19 0.061 0.539 0.729 - 1C2270OBT21 20 0.490 0.790 0.706 - 1C2270 FET1 21 0.336 0.840 0.668 - 1C2270 ST4 22 -0.170 0.238 0.669 - 1C2270 ST7 23 -0.072 0.407 0.132 - 1C2270 ST8 24 -0.082 0.112 0.131 - 1C2270 ST5 25 0.183 0.856 0.132 - 1C2270 ST6 26 0.179 0.561 0.131 - 1C2270 FET3 27 0.081 0.391 0.668 - 1C2270 ST2 28 0.091 0.686 0.669 - 1C2270 HO3 29 0.084 0.120 0.595 - 1C2270 HO4 30 0.181 0.230 0.205 - 1C2270 HO2 31 0.441 0.679 0.205 - 1C2270 HO1 32 0.344 0.568 0.595 - 1C2270 OH3 33 0.101 0.122 0.499 - 1C2270 OH4 34 0.163 0.228 0.301 - 1C2270 OH2 35 0.424 0.677 0.301 - 1C2270 OH1 36 0.362 0.570 0.499 - 1C2270 AO4 37 0.260 0.101 0.400 - 1C2270 FEO3 38 0.004 0.249 0.400 - 1C2270 AO1 39 0.265 0.698 0.400 - 1C2270 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2270.itp b/package/ClayCode/data/data/UCS/CD21/C2270.itp deleted file mode 100644 index 9c5d4b7e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2270.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2270 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2270 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2270 OB44 2 -1.049983 16.000000 - 3 ob 1 C2270 OB77 3 -1.049983 16.000000 - 4 ob 1 C2270 OB88 4 -1.049983 16.000000 - 5 ob 1 C2270 OB55 5 -1.049983 16.000000 - 6 ob 1 C2270 OB66 6 -1.049983 16.000000 - 7 obts 1 C2270 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2270 OB22 8 -1.049983 16.000000 - 9 obts 1 C2270 OBT34 9 -1.168783 16.000000 - 10 obts 1 C2270 OBT14 10 -1.168783 16.000000 - 11 obts 1 C2270 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2270 OB85 12 -1.049983 16.000000 - 13 ob 1 C2270 OB78 13 -1.049983 16.000000 - 14 ob 1 C2270 OB58 14 -1.049983 16.000000 - 15 ob 1 C2270 OB67 15 -1.049983 16.000000 - 16 ob 1 C2270 OB56 16 -1.049983 16.000000 - 17 ob 1 C2270 OB76 17 -1.049983 16.000000 - 18 obts 1 C2270 OBT12 18 -1.168783 16.000000 - 19 obts 1 C2270 OBT23 19 -1.168783 16.000000 - 20 obts 1 C2270 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2270 FET1 21 1.575000 55.850000 - 22 st 1 C2270 ST4 22 2.100000 28.090000 - 23 st 1 C2270 ST7 23 2.100000 28.090000 - 24 st 1 C2270 ST8 24 2.100000 28.090000 - 25 st 1 C2270 ST5 25 2.100000 28.090000 - 26 st 1 C2270 ST6 26 2.100000 28.090000 - 27 fet 1 C2270 FET3 27 1.575000 55.850000 - 28 st 1 C2270 ST2 28 2.100000 28.090000 - 29 ho 1 C2270 HO3 29 0.425000 1.008000 - 30 ho 1 C2270 HO4 30 0.425000 1.008000 - 31 ho 1 C2270 HO2 31 0.425000 1.008000 - 32 ho 1 C2270 HO1 32 0.425000 1.008000 - 33 oh 1 C2270 OH3 33 -0.949985 16.000000 - 34 oh 1 C2270 OH4 34 -0.949985 16.000000 - 35 oh 1 C2270 OH2 35 -0.949985 16.000000 - 36 oh 1 C2270 OH1 36 -0.949985 16.000000 - 37 ao 1 C2270 AO4 37 1.575000 26.980000 - 38 feo 1 C2270 FEO3 38 1.575000 55.850000 - 39 ao 1 C2270 AO1 39 1.575000 26.980000 - 40 ao 1 C2270 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2271.gro b/package/ClayCode/data/data/UCS/CD21/C2271.gro deleted file mode 100644 index 7fbd665c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2271.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2271 - 40 - 1C2271OBT11 1 0.317 0.847 0.506 - 1C2271 OB44 2 -0.155 0.225 0.507 - 1C2271 OB77 3 -0.053 0.400 0.294 - 1C2271 OB88 4 -0.097 0.125 0.294 - 1C2271 OB55 5 0.202 0.848 0.294 - 1C2271 OB66 6 0.164 0.574 0.294 - 1C2271OBT33 7 0.062 0.399 0.506 - 1C2271 OB22 8 0.106 0.673 0.507 - 1C2271OBT34 9 -0.031 0.293 0.730 - 1C2271OBT14 10 0.316 0.988 0.729 - 1C2271OBT43 11 0.229 0.342 0.706 - 1C2271 OB85 12 -0.221 0.057 0.070 - 1C2271 OB78 13 -0.052 0.259 0.071 - 1C2271 OB58 14 0.035 0.008 0.095 - 1C2271 OB67 15 0.040 0.505 0.070 - 1C2271 OB56 16 0.209 0.707 0.071 - 1C2271 OB76 17 0.296 0.457 0.095 - 1C2271OBT12 18 0.229 0.742 0.730 - 1C2271OBT23 19 0.061 0.539 0.729 - 1C2271OBT21 20 0.490 0.790 0.706 - 1C2271 FET1 21 0.336 0.840 0.668 - 1C2271 ST4 22 -0.170 0.238 0.669 - 1C2271 ST7 23 -0.072 0.407 0.132 - 1C2271 ST8 24 -0.082 0.112 0.131 - 1C2271 ST5 25 0.183 0.856 0.132 - 1C2271 ST6 26 0.179 0.561 0.131 - 1C2271 FET3 27 0.081 0.391 0.668 - 1C2271 ST2 28 0.091 0.686 0.669 - 1C2271 HO3 29 0.084 0.120 0.595 - 1C2271 HO4 30 0.181 0.230 0.205 - 1C2271 HO2 31 0.441 0.679 0.205 - 1C2271 HO1 32 0.344 0.568 0.595 - 1C2271 OH3 33 0.101 0.122 0.499 - 1C2271 OH4 34 0.163 0.228 0.301 - 1C2271 OH2 35 0.424 0.677 0.301 - 1C2271 OH1 36 0.362 0.570 0.499 - 1C2271 AO4 37 0.260 0.101 0.400 - 1C2271 AO3 38 0.004 0.249 0.400 - 1C2271 FEO1 39 0.265 0.698 0.400 - 1C2271 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2271.itp b/package/ClayCode/data/data/UCS/CD21/C2271.itp deleted file mode 100644 index d761e5b8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2271.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2271 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2271 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2271 OB44 2 -1.049983 16.000000 - 3 ob 1 C2271 OB77 3 -1.049983 16.000000 - 4 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28.090000 - 27 fet 1 C2271 FET3 27 1.575000 55.850000 - 28 st 1 C2271 ST2 28 2.100000 28.090000 - 29 ho 1 C2271 HO3 29 0.425000 1.008000 - 30 ho 1 C2271 HO4 30 0.425000 1.008000 - 31 ho 1 C2271 HO2 31 0.425000 1.008000 - 32 ho 1 C2271 HO1 32 0.425000 1.008000 - 33 oh 1 C2271 OH3 33 -0.949985 16.000000 - 34 oh 1 C2271 OH4 34 -0.949985 16.000000 - 35 oh 1 C2271 OH2 35 -0.949985 16.000000 - 36 oh 1 C2271 OH1 36 -0.949985 16.000000 - 37 ao 1 C2271 AO4 37 1.575000 26.980000 - 38 ao 1 C2271 AO3 38 1.575000 26.980000 - 39 feo 1 C2271 FEO1 39 1.575000 55.850000 - 40 ao 1 C2271 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2272.gro b/package/ClayCode/data/data/UCS/CD21/C2272.gro deleted file mode 100644 index be4c42b6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2272.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2272 - 40 - 1C2272OBT11 1 0.317 0.847 0.506 - 1C2272OBO44 2 -0.155 0.225 0.507 - 1C2272OBO77 3 -0.053 0.400 0.294 - 1C2272OBO88 4 -0.097 0.125 0.294 - 1C2272 OB55 5 0.202 0.848 0.294 - 1C2272 OB66 6 0.164 0.574 0.294 - 1C2272OBT33 7 0.062 0.399 0.506 - 1C2272 OB22 8 0.106 0.673 0.507 - 1C2272OBT34 9 -0.031 0.293 0.730 - 1C2272OBT14 10 0.316 0.988 0.729 - 1C2272OBT43 11 0.229 0.342 0.706 - 1C2272 OB85 12 -0.221 0.057 0.070 - 1C2272 OB78 13 -0.052 0.259 0.071 - 1C2272 OB58 14 0.035 0.008 0.095 - 1C2272 OB67 15 0.040 0.505 0.070 - 1C2272 OB56 16 0.209 0.707 0.071 - 1C2272 OB76 17 0.296 0.457 0.095 - 1C2272OBT12 18 0.229 0.742 0.730 - 1C2272OBT23 19 0.061 0.539 0.729 - 1C2272OBT21 20 0.490 0.790 0.706 - 1C2272 FET1 21 0.336 0.840 0.668 - 1C2272 ST4 22 -0.170 0.238 0.669 - 1C2272 ST7 23 -0.072 0.407 0.132 - 1C2272 ST8 24 -0.082 0.112 0.131 - 1C2272 ST5 25 0.183 0.856 0.132 - 1C2272 ST6 26 0.179 0.561 0.131 - 1C2272 FET3 27 0.081 0.391 0.668 - 1C2272 ST2 28 0.091 0.686 0.669 - 1C2272 HO3 29 0.084 0.120 0.595 - 1C2272 HO4 30 0.181 0.230 0.205 - 1C2272 HO2 31 0.441 0.679 0.205 - 1C2272 HO1 32 0.344 0.568 0.595 - 1C2272 OHS3 33 0.101 0.122 0.499 - 1C2272 OHS4 34 0.163 0.228 0.301 - 1C2272 OH2 35 0.424 0.677 0.301 - 1C2272 OH1 36 0.362 0.570 0.499 - 1C2272 AO4 37 0.260 0.101 0.400 - 1C2272 FE23 38 0.004 0.249 0.400 - 1C2272 AO1 39 0.265 0.698 0.400 - 1C2272 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2272.itp b/package/ClayCode/data/data/UCS/CD21/C2272.itp deleted file mode 100644 index b0b31bfc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2272.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2272 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2272 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2272 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2272 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2272 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2272 OB55 5 -1.055442 16.000000 - 6 ob 1 C2272 OB66 6 -1.055442 16.000000 - 7 obts 1 C2272 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2272 OB22 8 -1.055442 16.000000 - 9 obts 1 C2272 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2272 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2272 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2272 OB85 12 -1.055442 16.000000 - 13 ob 1 C2272 OB78 13 -1.055442 16.000000 - 14 ob 1 C2272 OB58 14 -1.055442 16.000000 - 15 ob 1 C2272 OB67 15 -1.055442 16.000000 - 16 ob 1 C2272 OB56 16 -1.055442 16.000000 - 17 ob 1 C2272 OB76 17 -1.055442 16.000000 - 18 obts 1 C2272 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2272 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2272 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2272 FET1 21 1.575000 55.850000 - 22 st 1 C2272 ST4 22 2.100000 28.090000 - 23 st 1 C2272 ST7 23 2.100000 28.090000 - 24 st 1 C2272 ST8 24 2.100000 28.090000 - 25 st 1 C2272 ST5 25 2.100000 28.090000 - 26 st 1 C2272 ST6 26 2.100000 28.090000 - 27 fet 1 C2272 FET3 27 1.575000 55.850000 - 28 st 1 C2272 ST2 28 2.100000 28.090000 - 29 ho 1 C2272 HO3 29 0.425000 1.008000 - 30 ho 1 C2272 HO4 30 0.425000 1.008000 - 31 ho 1 C2272 HO2 31 0.425000 1.008000 - 32 ho 1 C2272 HO1 32 0.425000 1.008000 - 33 ohs 1 C2272 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2272 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2272 OH2 35 -0.955440 16.000000 - 36 oh 1 C2272 OH1 36 -0.955440 16.000000 - 37 ao 1 C2272 AO4 37 1.575000 26.980000 - 38 fe2 1 C2272 FE23 38 1.360000 55.850000 - 39 ao 1 C2272 AO1 39 1.575000 26.980000 - 40 ao 1 C2272 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2273.gro b/package/ClayCode/data/data/UCS/CD21/C2273.gro deleted file mode 100644 index fb5b4ced..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2273.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2273 - 40 - 1C2273OBT11 1 0.317 0.847 0.506 - 1C2273 OB44 2 -0.155 0.225 0.507 - 1C2273 OB77 3 -0.053 0.400 0.294 - 1C2273 OB88 4 -0.097 0.125 0.294 - 1C2273OBO55 5 0.202 0.848 0.294 - 1C2273OBO66 6 0.164 0.574 0.294 - 1C2273OBT33 7 0.062 0.399 0.506 - 1C2273OBO22 8 0.106 0.673 0.507 - 1C2273OBT34 9 -0.031 0.293 0.730 - 1C2273OBT14 10 0.316 0.988 0.729 - 1C2273OBT43 11 0.229 0.342 0.706 - 1C2273 OB85 12 -0.221 0.057 0.070 - 1C2273 OB78 13 -0.052 0.259 0.071 - 1C2273 OB58 14 0.035 0.008 0.095 - 1C2273 OB67 15 0.040 0.505 0.070 - 1C2273 OB56 16 0.209 0.707 0.071 - 1C2273 OB76 17 0.296 0.457 0.095 - 1C2273OBT12 18 0.229 0.742 0.730 - 1C2273OBT23 19 0.061 0.539 0.729 - 1C2273OBT21 20 0.490 0.790 0.706 - 1C2273 FET1 21 0.336 0.840 0.668 - 1C2273 ST4 22 -0.170 0.238 0.669 - 1C2273 ST7 23 -0.072 0.407 0.132 - 1C2273 ST8 24 -0.082 0.112 0.131 - 1C2273 ST5 25 0.183 0.856 0.132 - 1C2273 ST6 26 0.179 0.561 0.131 - 1C2273 FET3 27 0.081 0.391 0.668 - 1C2273 ST2 28 0.091 0.686 0.669 - 1C2273 HO3 29 0.084 0.120 0.595 - 1C2273 HO4 30 0.181 0.230 0.205 - 1C2273 HO2 31 0.441 0.679 0.205 - 1C2273 HO1 32 0.344 0.568 0.595 - 1C2273 OH3 33 0.101 0.122 0.499 - 1C2273 OH4 34 0.163 0.228 0.301 - 1C2273 OHS2 35 0.424 0.677 0.301 - 1C2273 OHS1 36 0.362 0.570 0.499 - 1C2273 AO4 37 0.260 0.101 0.400 - 1C2273 AO3 38 0.004 0.249 0.400 - 1C2273 FE21 39 0.265 0.698 0.400 - 1C2273 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2273.itp b/package/ClayCode/data/data/UCS/CD21/C2273.itp deleted file mode 100644 index 428bdf9a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2273.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2273 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2273 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2273 OB44 2 -1.055442 16.000000 - 3 ob 1 C2273 OB77 3 -1.055442 16.000000 - 4 ob 1 C2273 OB88 4 -1.055442 16.000000 - 5 obos 1 C2273 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2273 OBO66 6 -1.186242 16.000000 - 7 obts 1 C2273 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2273 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2273 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2273 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2273 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2273 OB85 12 -1.055442 16.000000 - 13 ob 1 C2273 OB78 13 -1.055442 16.000000 - 14 ob 1 C2273 OB58 14 -1.055442 16.000000 - 15 ob 1 C2273 OB67 15 -1.055442 16.000000 - 16 ob 1 C2273 OB56 16 -1.055442 16.000000 - 17 ob 1 C2273 OB76 17 -1.055442 16.000000 - 18 obts 1 C2273 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2273 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2273 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2273 FET1 21 1.575000 55.850000 - 22 st 1 C2273 ST4 22 2.100000 28.090000 - 23 st 1 C2273 ST7 23 2.100000 28.090000 - 24 st 1 C2273 ST8 24 2.100000 28.090000 - 25 st 1 C2273 ST5 25 2.100000 28.090000 - 26 st 1 C2273 ST6 26 2.100000 28.090000 - 27 fet 1 C2273 FET3 27 1.575000 55.850000 - 28 st 1 C2273 ST2 28 2.100000 28.090000 - 29 ho 1 C2273 HO3 29 0.425000 1.008000 - 30 ho 1 C2273 HO4 30 0.425000 1.008000 - 31 ho 1 C2273 HO2 31 0.425000 1.008000 - 32 ho 1 C2273 HO1 32 0.425000 1.008000 - 33 oh 1 C2273 OH3 33 -0.955440 16.000000 - 34 oh 1 C2273 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2273 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2273 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2273 AO4 37 1.575000 26.980000 - 38 ao 1 C2273 AO3 38 1.575000 26.980000 - 39 fe2 1 C2273 FE21 39 1.360000 55.850000 - 40 ao 1 C2273 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2274.gro b/package/ClayCode/data/data/UCS/CD21/C2274.gro deleted file mode 100644 index d000b30a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2274.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2274 - 40 - 1C2274OBT11 1 0.317 0.847 0.506 - 1C2274OBO44 2 -0.155 0.225 0.507 - 1C2274OBO77 3 -0.053 0.400 0.294 - 1C2274OBO88 4 -0.097 0.125 0.294 - 1C2274 OB55 5 0.202 0.848 0.294 - 1C2274 OB66 6 0.164 0.574 0.294 - 1C2274OBT33 7 0.062 0.399 0.506 - 1C2274 OB22 8 0.106 0.673 0.507 - 1C2274OBT34 9 -0.031 0.293 0.730 - 1C2274OBT14 10 0.316 0.988 0.729 - 1C2274OBT43 11 0.229 0.342 0.706 - 1C2274 OB85 12 -0.221 0.057 0.070 - 1C2274 OB78 13 -0.052 0.259 0.071 - 1C2274 OB58 14 0.035 0.008 0.095 - 1C2274 OB67 15 0.040 0.505 0.070 - 1C2274 OB56 16 0.209 0.707 0.071 - 1C2274 OB76 17 0.296 0.457 0.095 - 1C2274OBT12 18 0.229 0.742 0.730 - 1C2274OBT23 19 0.061 0.539 0.729 - 1C2274OBT21 20 0.490 0.790 0.706 - 1C2274 FET1 21 0.336 0.840 0.668 - 1C2274 ST4 22 -0.170 0.238 0.669 - 1C2274 ST7 23 -0.072 0.407 0.132 - 1C2274 ST8 24 -0.082 0.112 0.131 - 1C2274 ST5 25 0.183 0.856 0.132 - 1C2274 ST6 26 0.179 0.561 0.131 - 1C2274 FET3 27 0.081 0.391 0.668 - 1C2274 ST2 28 0.091 0.686 0.669 - 1C2274 HO3 29 0.084 0.120 0.595 - 1C2274 HO4 30 0.181 0.230 0.205 - 1C2274 HO2 31 0.441 0.679 0.205 - 1C2274 HO1 32 0.344 0.568 0.595 - 1C2274 OHS3 33 0.101 0.122 0.499 - 1C2274 OHS4 34 0.163 0.228 0.301 - 1C2274 OH2 35 0.424 0.677 0.301 - 1C2274 OH1 36 0.362 0.570 0.499 - 1C2274 AO4 37 0.260 0.101 0.400 - 1C2274 MGO3 38 0.004 0.249 0.400 - 1C2274 AO1 39 0.265 0.698 0.400 - 1C2274 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2274.itp b/package/ClayCode/data/data/UCS/CD21/C2274.itp deleted file mode 100644 index 46f594d2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2274.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2274 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2274 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2274 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2274 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2274 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2274 OB55 5 -1.055442 16.000000 - 6 ob 1 C2274 OB66 6 -1.055442 16.000000 - 7 obts 1 C2274 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2274 OB22 8 -1.055442 16.000000 - 9 obts 1 C2274 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2274 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2274 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2274 OB85 12 -1.055442 16.000000 - 13 ob 1 C2274 OB78 13 -1.055442 16.000000 - 14 ob 1 C2274 OB58 14 -1.055442 16.000000 - 15 ob 1 C2274 OB67 15 -1.055442 16.000000 - 16 ob 1 C2274 OB56 16 -1.055442 16.000000 - 17 ob 1 C2274 OB76 17 -1.055442 16.000000 - 18 obts 1 C2274 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2274 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2274 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2274 FET1 21 1.575000 55.850000 - 22 st 1 C2274 ST4 22 2.100000 28.090000 - 23 st 1 C2274 ST7 23 2.100000 28.090000 - 24 st 1 C2274 ST8 24 2.100000 28.090000 - 25 st 1 C2274 ST5 25 2.100000 28.090000 - 26 st 1 C2274 ST6 26 2.100000 28.090000 - 27 fet 1 C2274 FET3 27 1.575000 55.850000 - 28 st 1 C2274 ST2 28 2.100000 28.090000 - 29 ho 1 C2274 HO3 29 0.425000 1.008000 - 30 ho 1 C2274 HO4 30 0.425000 1.008000 - 31 ho 1 C2274 HO2 31 0.425000 1.008000 - 32 ho 1 C2274 HO1 32 0.425000 1.008000 - 33 ohs 1 C2274 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2274 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2274 OH2 35 -0.955440 16.000000 - 36 oh 1 C2274 OH1 36 -0.955440 16.000000 - 37 ao 1 C2274 AO4 37 1.575000 26.980000 - 38 mgo 1 C2274 MGO3 38 1.360000 24.310000 - 39 ao 1 C2274 AO1 39 1.575000 26.980000 - 40 ao 1 C2274 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2275.gro b/package/ClayCode/data/data/UCS/CD21/C2275.gro deleted file mode 100644 index 8c058c14..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2275.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2275 - 40 - 1C2275OBT11 1 0.317 0.847 0.506 - 1C2275 OB44 2 -0.155 0.225 0.507 - 1C2275 OB77 3 -0.053 0.400 0.294 - 1C2275 OB88 4 -0.097 0.125 0.294 - 1C2275OBO55 5 0.202 0.848 0.294 - 1C2275OBO66 6 0.164 0.574 0.294 - 1C2275OBT33 7 0.062 0.399 0.506 - 1C2275OBO22 8 0.106 0.673 0.507 - 1C2275OBT34 9 -0.031 0.293 0.730 - 1C2275OBT14 10 0.316 0.988 0.729 - 1C2275OBT43 11 0.229 0.342 0.706 - 1C2275 OB85 12 -0.221 0.057 0.070 - 1C2275 OB78 13 -0.052 0.259 0.071 - 1C2275 OB58 14 0.035 0.008 0.095 - 1C2275 OB67 15 0.040 0.505 0.070 - 1C2275 OB56 16 0.209 0.707 0.071 - 1C2275 OB76 17 0.296 0.457 0.095 - 1C2275OBT12 18 0.229 0.742 0.730 - 1C2275OBT23 19 0.061 0.539 0.729 - 1C2275OBT21 20 0.490 0.790 0.706 - 1C2275 FET1 21 0.336 0.840 0.668 - 1C2275 ST4 22 -0.170 0.238 0.669 - 1C2275 ST7 23 -0.072 0.407 0.132 - 1C2275 ST8 24 -0.082 0.112 0.131 - 1C2275 ST5 25 0.183 0.856 0.132 - 1C2275 ST6 26 0.179 0.561 0.131 - 1C2275 FET3 27 0.081 0.391 0.668 - 1C2275 ST2 28 0.091 0.686 0.669 - 1C2275 HO3 29 0.084 0.120 0.595 - 1C2275 HO4 30 0.181 0.230 0.205 - 1C2275 HO2 31 0.441 0.679 0.205 - 1C2275 HO1 32 0.344 0.568 0.595 - 1C2275 OH3 33 0.101 0.122 0.499 - 1C2275 OH4 34 0.163 0.228 0.301 - 1C2275 OHS2 35 0.424 0.677 0.301 - 1C2275 OHS1 36 0.362 0.570 0.499 - 1C2275 AO4 37 0.260 0.101 0.400 - 1C2275 AO3 38 0.004 0.249 0.400 - 1C2275 MGO1 39 0.265 0.698 0.400 - 1C2275 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2275.itp b/package/ClayCode/data/data/UCS/CD21/C2275.itp deleted file mode 100644 index fb7e19f6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2275.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2275 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2275 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2275 OB44 2 -1.055442 16.000000 - 3 ob 1 C2275 OB77 3 -1.055442 16.000000 - 4 ob 1 C2275 OB88 4 -1.055442 16.000000 - 5 obos 1 C2275 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2275 OBO66 6 -1.186242 16.000000 - 7 obts 1 C2275 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2275 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2275 OBT34 9 -1.174242 16.000000 - 10 obts 1 C2275 OBT14 10 -1.174242 16.000000 - 11 obts 1 C2275 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2275 OB85 12 -1.055442 16.000000 - 13 ob 1 C2275 OB78 13 -1.055442 16.000000 - 14 ob 1 C2275 OB58 14 -1.055442 16.000000 - 15 ob 1 C2275 OB67 15 -1.055442 16.000000 - 16 ob 1 C2275 OB56 16 -1.055442 16.000000 - 17 ob 1 C2275 OB76 17 -1.055442 16.000000 - 18 obts 1 C2275 OBT12 18 -1.174242 16.000000 - 19 obts 1 C2275 OBT23 19 -1.174242 16.000000 - 20 obts 1 C2275 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2275 FET1 21 1.575000 55.850000 - 22 st 1 C2275 ST4 22 2.100000 28.090000 - 23 st 1 C2275 ST7 23 2.100000 28.090000 - 24 st 1 C2275 ST8 24 2.100000 28.090000 - 25 st 1 C2275 ST5 25 2.100000 28.090000 - 26 st 1 C2275 ST6 26 2.100000 28.090000 - 27 fet 1 C2275 FET3 27 1.575000 55.850000 - 28 st 1 C2275 ST2 28 2.100000 28.090000 - 29 ho 1 C2275 HO3 29 0.425000 1.008000 - 30 ho 1 C2275 HO4 30 0.425000 1.008000 - 31 ho 1 C2275 HO2 31 0.425000 1.008000 - 32 ho 1 C2275 HO1 32 0.425000 1.008000 - 33 oh 1 C2275 OH3 33 -0.955440 16.000000 - 34 oh 1 C2275 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2275 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2275 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2275 AO4 37 1.575000 26.980000 - 38 ao 1 C2275 AO3 38 1.575000 26.980000 - 39 mgo 1 C2275 MGO1 39 1.360000 24.310000 - 40 ao 1 C2275 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2276.gro b/package/ClayCode/data/data/UCS/CD21/C2276.gro deleted file mode 100644 index 14170124..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2276.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2276 - 40 - 1C2276OBT11 1 0.317 0.847 0.506 - 1C2276 OB44 2 -0.155 0.225 0.507 - 1C2276 OB77 3 -0.053 0.400 0.294 - 1C2276OBT88 4 -0.097 0.125 0.294 - 1C2276 OB55 5 0.202 0.848 0.294 - 1C2276OBT66 6 0.164 0.574 0.294 - 1C2276 OB33 7 0.062 0.399 0.506 - 1C2276 OB22 8 0.106 0.673 0.507 - 1C2276 OB34 9 -0.031 0.293 0.730 - 1C2276OBT14 10 0.316 0.988 0.729 - 1C2276 OB43 11 0.229 0.342 0.706 - 1C2276OBT85 12 -0.221 0.057 0.070 - 1C2276OBT78 13 -0.052 0.259 0.071 - 1C2276OBT58 14 0.035 0.008 0.095 - 1C2276OBT67 15 0.040 0.505 0.070 - 1C2276OBT56 16 0.209 0.707 0.071 - 1C2276OBT76 17 0.296 0.457 0.095 - 1C2276OBT12 18 0.229 0.742 0.730 - 1C2276 OB23 19 0.061 0.539 0.729 - 1C2276OBT21 20 0.490 0.790 0.706 - 1C2276 FET1 21 0.336 0.840 0.668 - 1C2276 ST4 22 -0.170 0.238 0.669 - 1C2276 ST7 23 -0.072 0.407 0.132 - 1C2276 FET8 24 -0.082 0.112 0.131 - 1C2276 ST5 25 0.183 0.856 0.132 - 1C2276 FET6 26 0.179 0.561 0.131 - 1C2276 ST3 27 0.081 0.391 0.668 - 1C2276 ST2 28 0.091 0.686 0.669 - 1C2276 HO3 29 0.084 0.120 0.595 - 1C2276 HO4 30 0.181 0.230 0.205 - 1C2276 HO2 31 0.441 0.679 0.205 - 1C2276 HO1 32 0.344 0.568 0.595 - 1C2276 OH3 33 0.101 0.122 0.499 - 1C2276 OH4 34 0.163 0.228 0.301 - 1C2276 OH2 35 0.424 0.677 0.301 - 1C2276 OH1 36 0.362 0.570 0.499 - 1C2276 AO4 37 0.260 0.101 0.400 - 1C2276 AO3 38 0.004 0.249 0.400 - 1C2276 AO1 39 0.265 0.698 0.400 - 1C2276 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2276.itp b/package/ClayCode/data/data/UCS/CD21/C2276.itp deleted file mode 100644 index eda610a3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2276.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2276 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2276 OBT11 1 -1.168775 16.000000 - 2 ob 1 C2276 OB44 2 -1.049975 16.000000 - 3 ob 1 C2276 OB77 3 -1.049975 16.000000 - 4 obts 1 C2276 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2276 OB55 5 -1.049975 16.000000 - 6 obts 1 C2276 OBT66 6 -1.168775 16.000000 - 7 ob 1 C2276 OB33 7 -1.049975 16.000000 - 8 ob 1 C2276 OB22 8 -1.049975 16.000000 - 9 ob 1 C2276 OB34 9 -1.049975 16.000000 - 10 obts 1 C2276 OBT14 10 -1.168775 16.000000 - 11 ob 1 C2276 OB43 11 -1.049975 16.000000 - 12 obts 1 C2276 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2276 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2276 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2276 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2276 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2276 OBT76 17 -1.168775 16.000000 - 18 obts 1 C2276 OBT12 18 -1.168775 16.000000 - 19 ob 1 C2276 OB23 19 -1.049975 16.000000 - 20 obts 1 C2276 OBT21 20 -1.168775 16.000000 - 21 fet 1 C2276 FET1 21 1.575000 55.850000 - 22 st 1 C2276 ST4 22 2.100000 28.090000 - 23 st 1 C2276 ST7 23 2.100000 28.090000 - 24 fet 1 C2276 FET8 24 1.575000 55.850000 - 25 st 1 C2276 ST5 25 2.100000 28.090000 - 26 fet 1 C2276 FET6 26 1.575000 55.850000 - 27 st 1 C2276 ST3 27 2.100000 28.090000 - 28 st 1 C2276 ST2 28 2.100000 28.090000 - 29 ho 1 C2276 HO3 29 0.425000 1.008000 - 30 ho 1 C2276 HO4 30 0.425000 1.008000 - 31 ho 1 C2276 HO2 31 0.425000 1.008000 - 32 ho 1 C2276 HO1 32 0.425000 1.008000 - 33 oh 1 C2276 OH3 33 -0.949975 16.000000 - 34 oh 1 C2276 OH4 34 -0.949975 16.000000 - 35 oh 1 C2276 OH2 35 -0.949975 16.000000 - 36 oh 1 C2276 OH1 36 -0.949975 16.000000 - 37 ao 1 C2276 AO4 37 1.575000 26.980000 - 38 ao 1 C2276 AO3 38 1.575000 26.980000 - 39 ao 1 C2276 AO1 39 1.575000 26.980000 - 40 ao 1 C2276 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2277.gro b/package/ClayCode/data/data/UCS/CD21/C2277.gro deleted file mode 100644 index 0faeff65..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2277.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2277 - 40 - 1C2277OBT11 1 0.317 0.847 0.506 - 1C2277 OB44 2 -0.155 0.225 0.507 - 1C2277 OB77 3 -0.053 0.400 0.294 - 1C2277OBT88 4 -0.097 0.125 0.294 - 1C2277 OB55 5 0.202 0.848 0.294 - 1C2277 OB66 6 0.164 0.574 0.294 - 1C2277 OB33 7 0.062 0.399 0.506 - 1C2277 OB22 8 0.106 0.673 0.507 - 1C2277 OB34 9 -0.031 0.293 0.730 - 1C2277OBT14 10 0.316 0.988 0.729 - 1C2277 OB43 11 0.229 0.342 0.706 - 1C2277OBT85 12 -0.221 0.057 0.070 - 1C2277OBT78 13 -0.052 0.259 0.071 - 1C2277OBT58 14 0.035 0.008 0.095 - 1C2277 OB67 15 0.040 0.505 0.070 - 1C2277 OB56 16 0.209 0.707 0.071 - 1C2277 OB76 17 0.296 0.457 0.095 - 1C2277OBT12 18 0.229 0.742 0.730 - 1C2277 OB23 19 0.061 0.539 0.729 - 1C2277OBT21 20 0.490 0.790 0.706 - 1C2277 FET1 21 0.336 0.840 0.668 - 1C2277 ST4 22 -0.170 0.238 0.669 - 1C2277 ST7 23 -0.072 0.407 0.132 - 1C2277 FET8 24 -0.082 0.112 0.131 - 1C2277 ST5 25 0.183 0.856 0.132 - 1C2277 ST6 26 0.179 0.561 0.131 - 1C2277 ST3 27 0.081 0.391 0.668 - 1C2277 ST2 28 0.091 0.686 0.669 - 1C2277 HO3 29 0.084 0.120 0.595 - 1C2277 HO4 30 0.181 0.230 0.205 - 1C2277 HO2 31 0.441 0.679 0.205 - 1C2277 HO1 32 0.344 0.568 0.595 - 1C2277 OH3 33 0.101 0.122 0.499 - 1C2277 OH4 34 0.163 0.228 0.301 - 1C2277 OH2 35 0.424 0.677 0.301 - 1C2277 OH1 36 0.362 0.570 0.499 - 1C2277 AO4 37 0.260 0.101 0.400 - 1C2277 FEO3 38 0.004 0.249 0.400 - 1C2277 AO1 39 0.265 0.698 0.400 - 1C2277 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2277.itp b/package/ClayCode/data/data/UCS/CD21/C2277.itp deleted file mode 100644 index 8c7d9d4a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2277.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2277 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2277 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2277 OB44 2 -1.049983 16.000000 - 3 ob 1 C2277 OB77 3 -1.049983 16.000000 - 4 obts 1 C2277 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2277 OB55 5 -1.049983 16.000000 - 6 ob 1 C2277 OB66 6 -1.049983 16.000000 - 7 ob 1 C2277 OB33 7 -1.049983 16.000000 - 8 ob 1 C2277 OB22 8 -1.049983 16.000000 - 9 ob 1 C2277 OB34 9 -1.049983 16.000000 - 10 obts 1 C2277 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2277 OB43 11 -1.049983 16.000000 - 12 obts 1 C2277 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2277 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2277 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2277 OB67 15 -1.049983 16.000000 - 16 ob 1 C2277 OB56 16 -1.049983 16.000000 - 17 ob 1 C2277 OB76 17 -1.049983 16.000000 - 18 obts 1 C2277 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2277 OB23 19 -1.049983 16.000000 - 20 obts 1 C2277 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2277 FET1 21 1.575000 55.850000 - 22 st 1 C2277 ST4 22 2.100000 28.090000 - 23 st 1 C2277 ST7 23 2.100000 28.090000 - 24 fet 1 C2277 FET8 24 1.575000 55.850000 - 25 st 1 C2277 ST5 25 2.100000 28.090000 - 26 st 1 C2277 ST6 26 2.100000 28.090000 - 27 st 1 C2277 ST3 27 2.100000 28.090000 - 28 st 1 C2277 ST2 28 2.100000 28.090000 - 29 ho 1 C2277 HO3 29 0.425000 1.008000 - 30 ho 1 C2277 HO4 30 0.425000 1.008000 - 31 ho 1 C2277 HO2 31 0.425000 1.008000 - 32 ho 1 C2277 HO1 32 0.425000 1.008000 - 33 oh 1 C2277 OH3 33 -0.949985 16.000000 - 34 oh 1 C2277 OH4 34 -0.949985 16.000000 - 35 oh 1 C2277 OH2 35 -0.949985 16.000000 - 36 oh 1 C2277 OH1 36 -0.949985 16.000000 - 37 ao 1 C2277 AO4 37 1.575000 26.980000 - 38 feo 1 C2277 FEO3 38 1.575000 55.850000 - 39 ao 1 C2277 AO1 39 1.575000 26.980000 - 40 ao 1 C2277 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2278.gro b/package/ClayCode/data/data/UCS/CD21/C2278.gro deleted file mode 100644 index ce1213fa..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2278.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2278 - 40 - 1C2278OBT11 1 0.317 0.847 0.506 - 1C2278 OB44 2 -0.155 0.225 0.507 - 1C2278 OB77 3 -0.053 0.400 0.294 - 1C2278OBT88 4 -0.097 0.125 0.294 - 1C2278 OB55 5 0.202 0.848 0.294 - 1C2278 OB66 6 0.164 0.574 0.294 - 1C2278 OB33 7 0.062 0.399 0.506 - 1C2278 OB22 8 0.106 0.673 0.507 - 1C2278 OB34 9 -0.031 0.293 0.730 - 1C2278OBT14 10 0.316 0.988 0.729 - 1C2278 OB43 11 0.229 0.342 0.706 - 1C2278OBT85 12 -0.221 0.057 0.070 - 1C2278OBT78 13 -0.052 0.259 0.071 - 1C2278OBT58 14 0.035 0.008 0.095 - 1C2278 OB67 15 0.040 0.505 0.070 - 1C2278 OB56 16 0.209 0.707 0.071 - 1C2278 OB76 17 0.296 0.457 0.095 - 1C2278OBT12 18 0.229 0.742 0.730 - 1C2278 OB23 19 0.061 0.539 0.729 - 1C2278OBT21 20 0.490 0.790 0.706 - 1C2278 FET1 21 0.336 0.840 0.668 - 1C2278 ST4 22 -0.170 0.238 0.669 - 1C2278 ST7 23 -0.072 0.407 0.132 - 1C2278 FET8 24 -0.082 0.112 0.131 - 1C2278 ST5 25 0.183 0.856 0.132 - 1C2278 ST6 26 0.179 0.561 0.131 - 1C2278 ST3 27 0.081 0.391 0.668 - 1C2278 ST2 28 0.091 0.686 0.669 - 1C2278 HO3 29 0.084 0.120 0.595 - 1C2278 HO4 30 0.181 0.230 0.205 - 1C2278 HO2 31 0.441 0.679 0.205 - 1C2278 HO1 32 0.344 0.568 0.595 - 1C2278 OH3 33 0.101 0.122 0.499 - 1C2278 OH4 34 0.163 0.228 0.301 - 1C2278 OH2 35 0.424 0.677 0.301 - 1C2278 OH1 36 0.362 0.570 0.499 - 1C2278 AO4 37 0.260 0.101 0.400 - 1C2278 AO3 38 0.004 0.249 0.400 - 1C2278 FEO1 39 0.265 0.698 0.400 - 1C2278 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2278.itp b/package/ClayCode/data/data/UCS/CD21/C2278.itp deleted file mode 100644 index 0ef90f19..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2278.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2278 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2278 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2278 OB44 2 -1.049983 16.000000 - 3 ob 1 C2278 OB77 3 -1.049983 16.000000 - 4 obts 1 C2278 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2278 OB55 5 -1.049983 16.000000 - 6 ob 1 C2278 OB66 6 -1.049983 16.000000 - 7 ob 1 C2278 OB33 7 -1.049983 16.000000 - 8 ob 1 C2278 OB22 8 -1.049983 16.000000 - 9 ob 1 C2278 OB34 9 -1.049983 16.000000 - 10 obts 1 C2278 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2278 OB43 11 -1.049983 16.000000 - 12 obts 1 C2278 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2278 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2278 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2278 OB67 15 -1.049983 16.000000 - 16 ob 1 C2278 OB56 16 -1.049983 16.000000 - 17 ob 1 C2278 OB76 17 -1.049983 16.000000 - 18 obts 1 C2278 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2278 OB23 19 -1.049983 16.000000 - 20 obts 1 C2278 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2278 FET1 21 1.575000 55.850000 - 22 st 1 C2278 ST4 22 2.100000 28.090000 - 23 st 1 C2278 ST7 23 2.100000 28.090000 - 24 fet 1 C2278 FET8 24 1.575000 55.850000 - 25 st 1 C2278 ST5 25 2.100000 28.090000 - 26 st 1 C2278 ST6 26 2.100000 28.090000 - 27 st 1 C2278 ST3 27 2.100000 28.090000 - 28 st 1 C2278 ST2 28 2.100000 28.090000 - 29 ho 1 C2278 HO3 29 0.425000 1.008000 - 30 ho 1 C2278 HO4 30 0.425000 1.008000 - 31 ho 1 C2278 HO2 31 0.425000 1.008000 - 32 ho 1 C2278 HO1 32 0.425000 1.008000 - 33 oh 1 C2278 OH3 33 -0.949985 16.000000 - 34 oh 1 C2278 OH4 34 -0.949985 16.000000 - 35 oh 1 C2278 OH2 35 -0.949985 16.000000 - 36 oh 1 C2278 OH1 36 -0.949985 16.000000 - 37 ao 1 C2278 AO4 37 1.575000 26.980000 - 38 ao 1 C2278 AO3 38 1.575000 26.980000 - 39 feo 1 C2278 FEO1 39 1.575000 55.850000 - 40 ao 1 C2278 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2279.gro b/package/ClayCode/data/data/UCS/CD21/C2279.gro deleted file mode 100644 index 1b1ca8fd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2279.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2279 - 40 - 1C2279OBT11 1 0.317 0.847 0.506 - 1C2279OBO44 2 -0.155 0.225 0.507 - 1C2279OBO77 3 -0.053 0.400 0.294 - 1C2279OBT88 4 -0.097 0.125 0.294 - 1C2279 OB55 5 0.202 0.848 0.294 - 1C2279 OB66 6 0.164 0.574 0.294 - 1C2279OBO33 7 0.062 0.399 0.506 - 1C2279 OB22 8 0.106 0.673 0.507 - 1C2279 OB34 9 -0.031 0.293 0.730 - 1C2279OBT14 10 0.316 0.988 0.729 - 1C2279 OB43 11 0.229 0.342 0.706 - 1C2279OBT85 12 -0.221 0.057 0.070 - 1C2279OBT78 13 -0.052 0.259 0.071 - 1C2279OBT58 14 0.035 0.008 0.095 - 1C2279 OB67 15 0.040 0.505 0.070 - 1C2279 OB56 16 0.209 0.707 0.071 - 1C2279 OB76 17 0.296 0.457 0.095 - 1C2279OBT12 18 0.229 0.742 0.730 - 1C2279 OB23 19 0.061 0.539 0.729 - 1C2279OBT21 20 0.490 0.790 0.706 - 1C2279 FET1 21 0.336 0.840 0.668 - 1C2279 ST4 22 -0.170 0.238 0.669 - 1C2279 ST7 23 -0.072 0.407 0.132 - 1C2279 FET8 24 -0.082 0.112 0.131 - 1C2279 ST5 25 0.183 0.856 0.132 - 1C2279 ST6 26 0.179 0.561 0.131 - 1C2279 ST3 27 0.081 0.391 0.668 - 1C2279 ST2 28 0.091 0.686 0.669 - 1C2279 HO3 29 0.084 0.120 0.595 - 1C2279 HO4 30 0.181 0.230 0.205 - 1C2279 HO2 31 0.441 0.679 0.205 - 1C2279 HO1 32 0.344 0.568 0.595 - 1C2279 OHS3 33 0.101 0.122 0.499 - 1C2279 OHS4 34 0.163 0.228 0.301 - 1C2279 OH2 35 0.424 0.677 0.301 - 1C2279 OH1 36 0.362 0.570 0.499 - 1C2279 AO4 37 0.260 0.101 0.400 - 1C2279 FE23 38 0.004 0.249 0.400 - 1C2279 AO1 39 0.265 0.698 0.400 - 1C2279 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2279.itp b/package/ClayCode/data/data/UCS/CD21/C2279.itp deleted file mode 100644 index 9f497218..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2279.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2279 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2279 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2279 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2279 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2279 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2279 OB55 5 -1.055442 16.000000 - 6 ob 1 C2279 OB66 6 -1.055442 16.000000 - 7 obos 1 C2279 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2279 OB22 8 -1.055442 16.000000 - 9 ob 1 C2279 OB34 9 -1.055442 16.000000 - 10 obts 1 C2279 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2279 OB43 11 -1.055442 16.000000 - 12 obts 1 C2279 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2279 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2279 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2279 OB67 15 -1.055442 16.000000 - 16 ob 1 C2279 OB56 16 -1.055442 16.000000 - 17 ob 1 C2279 OB76 17 -1.055442 16.000000 - 18 obts 1 C2279 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2279 OB23 19 -1.055442 16.000000 - 20 obts 1 C2279 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2279 FET1 21 1.575000 55.850000 - 22 st 1 C2279 ST4 22 2.100000 28.090000 - 23 st 1 C2279 ST7 23 2.100000 28.090000 - 24 fet 1 C2279 FET8 24 1.575000 55.850000 - 25 st 1 C2279 ST5 25 2.100000 28.090000 - 26 st 1 C2279 ST6 26 2.100000 28.090000 - 27 st 1 C2279 ST3 27 2.100000 28.090000 - 28 st 1 C2279 ST2 28 2.100000 28.090000 - 29 ho 1 C2279 HO3 29 0.425000 1.008000 - 30 ho 1 C2279 HO4 30 0.425000 1.008000 - 31 ho 1 C2279 HO2 31 0.425000 1.008000 - 32 ho 1 C2279 HO1 32 0.425000 1.008000 - 33 ohs 1 C2279 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2279 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2279 OH2 35 -0.955440 16.000000 - 36 oh 1 C2279 OH1 36 -0.955440 16.000000 - 37 ao 1 C2279 AO4 37 1.575000 26.980000 - 38 fe2 1 C2279 FE23 38 1.360000 55.850000 - 39 ao 1 C2279 AO1 39 1.575000 26.980000 - 40 ao 1 C2279 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2280.gro b/package/ClayCode/data/data/UCS/CD21/C2280.gro deleted file mode 100644 index ac1e49cc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2280.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2280 - 40 - 1C2280OBT11 1 0.317 0.847 0.506 - 1C2280 OB44 2 -0.155 0.225 0.507 - 1C2280 OB77 3 -0.053 0.400 0.294 - 1C2280OBT88 4 -0.097 0.125 0.294 - 1C2280OBO55 5 0.202 0.848 0.294 - 1C2280OBO66 6 0.164 0.574 0.294 - 1C2280 OB33 7 0.062 0.399 0.506 - 1C2280OBO22 8 0.106 0.673 0.507 - 1C2280 OB34 9 -0.031 0.293 0.730 - 1C2280OBT14 10 0.316 0.988 0.729 - 1C2280 OB43 11 0.229 0.342 0.706 - 1C2280OBT85 12 -0.221 0.057 0.070 - 1C2280OBT78 13 -0.052 0.259 0.071 - 1C2280OBT58 14 0.035 0.008 0.095 - 1C2280 OB67 15 0.040 0.505 0.070 - 1C2280 OB56 16 0.209 0.707 0.071 - 1C2280 OB76 17 0.296 0.457 0.095 - 1C2280OBT12 18 0.229 0.742 0.730 - 1C2280 OB23 19 0.061 0.539 0.729 - 1C2280OBT21 20 0.490 0.790 0.706 - 1C2280 FET1 21 0.336 0.840 0.668 - 1C2280 ST4 22 -0.170 0.238 0.669 - 1C2280 ST7 23 -0.072 0.407 0.132 - 1C2280 FET8 24 -0.082 0.112 0.131 - 1C2280 ST5 25 0.183 0.856 0.132 - 1C2280 ST6 26 0.179 0.561 0.131 - 1C2280 ST3 27 0.081 0.391 0.668 - 1C2280 ST2 28 0.091 0.686 0.669 - 1C2280 HO3 29 0.084 0.120 0.595 - 1C2280 HO4 30 0.181 0.230 0.205 - 1C2280 HO2 31 0.441 0.679 0.205 - 1C2280 HO1 32 0.344 0.568 0.595 - 1C2280 OH3 33 0.101 0.122 0.499 - 1C2280 OH4 34 0.163 0.228 0.301 - 1C2280 OHS2 35 0.424 0.677 0.301 - 1C2280 OHS1 36 0.362 0.570 0.499 - 1C2280 AO4 37 0.260 0.101 0.400 - 1C2280 AO3 38 0.004 0.249 0.400 - 1C2280 FE21 39 0.265 0.698 0.400 - 1C2280 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2280.itp b/package/ClayCode/data/data/UCS/CD21/C2280.itp deleted file mode 100644 index 34fc23db..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2280.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2280 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2280 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2280 OB44 2 -1.055442 16.000000 - 3 ob 1 C2280 OB77 3 -1.055442 16.000000 - 4 obts 1 C2280 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2280 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2280 OBO66 6 -1.186242 16.000000 - 7 ob 1 C2280 OB33 7 -1.055442 16.000000 - 8 obos 1 C2280 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2280 OB34 9 -1.055442 16.000000 - 10 obts 1 C2280 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2280 OB43 11 -1.055442 16.000000 - 12 obts 1 C2280 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2280 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2280 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2280 OB67 15 -1.055442 16.000000 - 16 ob 1 C2280 OB56 16 -1.055442 16.000000 - 17 ob 1 C2280 OB76 17 -1.055442 16.000000 - 18 obts 1 C2280 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2280 OB23 19 -1.055442 16.000000 - 20 obts 1 C2280 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2280 FET1 21 1.575000 55.850000 - 22 st 1 C2280 ST4 22 2.100000 28.090000 - 23 st 1 C2280 ST7 23 2.100000 28.090000 - 24 fet 1 C2280 FET8 24 1.575000 55.850000 - 25 st 1 C2280 ST5 25 2.100000 28.090000 - 26 st 1 C2280 ST6 26 2.100000 28.090000 - 27 st 1 C2280 ST3 27 2.100000 28.090000 - 28 st 1 C2280 ST2 28 2.100000 28.090000 - 29 ho 1 C2280 HO3 29 0.425000 1.008000 - 30 ho 1 C2280 HO4 30 0.425000 1.008000 - 31 ho 1 C2280 HO2 31 0.425000 1.008000 - 32 ho 1 C2280 HO1 32 0.425000 1.008000 - 33 oh 1 C2280 OH3 33 -0.955440 16.000000 - 34 oh 1 C2280 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2280 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2280 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2280 AO4 37 1.575000 26.980000 - 38 ao 1 C2280 AO3 38 1.575000 26.980000 - 39 fe2 1 C2280 FE21 39 1.360000 55.850000 - 40 ao 1 C2280 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2281.gro b/package/ClayCode/data/data/UCS/CD21/C2281.gro deleted file mode 100644 index f0ee0f67..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2281.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2281 - 40 - 1C2281OBT11 1 0.317 0.847 0.506 - 1C2281OBO44 2 -0.155 0.225 0.507 - 1C2281OBO77 3 -0.053 0.400 0.294 - 1C2281OBT88 4 -0.097 0.125 0.294 - 1C2281 OB55 5 0.202 0.848 0.294 - 1C2281 OB66 6 0.164 0.574 0.294 - 1C2281OBO33 7 0.062 0.399 0.506 - 1C2281 OB22 8 0.106 0.673 0.507 - 1C2281 OB34 9 -0.031 0.293 0.730 - 1C2281OBT14 10 0.316 0.988 0.729 - 1C2281 OB43 11 0.229 0.342 0.706 - 1C2281OBT85 12 -0.221 0.057 0.070 - 1C2281OBT78 13 -0.052 0.259 0.071 - 1C2281OBT58 14 0.035 0.008 0.095 - 1C2281 OB67 15 0.040 0.505 0.070 - 1C2281 OB56 16 0.209 0.707 0.071 - 1C2281 OB76 17 0.296 0.457 0.095 - 1C2281OBT12 18 0.229 0.742 0.730 - 1C2281 OB23 19 0.061 0.539 0.729 - 1C2281OBT21 20 0.490 0.790 0.706 - 1C2281 FET1 21 0.336 0.840 0.668 - 1C2281 ST4 22 -0.170 0.238 0.669 - 1C2281 ST7 23 -0.072 0.407 0.132 - 1C2281 FET8 24 -0.082 0.112 0.131 - 1C2281 ST5 25 0.183 0.856 0.132 - 1C2281 ST6 26 0.179 0.561 0.131 - 1C2281 ST3 27 0.081 0.391 0.668 - 1C2281 ST2 28 0.091 0.686 0.669 - 1C2281 HO3 29 0.084 0.120 0.595 - 1C2281 HO4 30 0.181 0.230 0.205 - 1C2281 HO2 31 0.441 0.679 0.205 - 1C2281 HO1 32 0.344 0.568 0.595 - 1C2281 OHS3 33 0.101 0.122 0.499 - 1C2281 OHS4 34 0.163 0.228 0.301 - 1C2281 OH2 35 0.424 0.677 0.301 - 1C2281 OH1 36 0.362 0.570 0.499 - 1C2281 AO4 37 0.260 0.101 0.400 - 1C2281 MGO3 38 0.004 0.249 0.400 - 1C2281 AO1 39 0.265 0.698 0.400 - 1C2281 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2281.itp b/package/ClayCode/data/data/UCS/CD21/C2281.itp deleted file mode 100644 index b41613f6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2281.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2281 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2281 OBT11 1 -1.174242 16.000000 - 2 obos 1 C2281 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2281 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2281 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2281 OB55 5 -1.055442 16.000000 - 6 ob 1 C2281 OB66 6 -1.055442 16.000000 - 7 obos 1 C2281 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2281 OB22 8 -1.055442 16.000000 - 9 ob 1 C2281 OB34 9 -1.055442 16.000000 - 10 obts 1 C2281 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2281 OB43 11 -1.055442 16.000000 - 12 obts 1 C2281 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2281 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2281 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2281 OB67 15 -1.055442 16.000000 - 16 ob 1 C2281 OB56 16 -1.055442 16.000000 - 17 ob 1 C2281 OB76 17 -1.055442 16.000000 - 18 obts 1 C2281 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2281 OB23 19 -1.055442 16.000000 - 20 obts 1 C2281 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2281 FET1 21 1.575000 55.850000 - 22 st 1 C2281 ST4 22 2.100000 28.090000 - 23 st 1 C2281 ST7 23 2.100000 28.090000 - 24 fet 1 C2281 FET8 24 1.575000 55.850000 - 25 st 1 C2281 ST5 25 2.100000 28.090000 - 26 st 1 C2281 ST6 26 2.100000 28.090000 - 27 st 1 C2281 ST3 27 2.100000 28.090000 - 28 st 1 C2281 ST2 28 2.100000 28.090000 - 29 ho 1 C2281 HO3 29 0.425000 1.008000 - 30 ho 1 C2281 HO4 30 0.425000 1.008000 - 31 ho 1 C2281 HO2 31 0.425000 1.008000 - 32 ho 1 C2281 HO1 32 0.425000 1.008000 - 33 ohs 1 C2281 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2281 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2281 OH2 35 -0.955440 16.000000 - 36 oh 1 C2281 OH1 36 -0.955440 16.000000 - 37 ao 1 C2281 AO4 37 1.575000 26.980000 - 38 mgo 1 C2281 MGO3 38 1.360000 24.310000 - 39 ao 1 C2281 AO1 39 1.575000 26.980000 - 40 ao 1 C2281 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2282.gro b/package/ClayCode/data/data/UCS/CD21/C2282.gro deleted file mode 100644 index cf04d42d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2282.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2282 - 40 - 1C2282OBT11 1 0.317 0.847 0.506 - 1C2282 OB44 2 -0.155 0.225 0.507 - 1C2282 OB77 3 -0.053 0.400 0.294 - 1C2282OBT88 4 -0.097 0.125 0.294 - 1C2282OBO55 5 0.202 0.848 0.294 - 1C2282OBO66 6 0.164 0.574 0.294 - 1C2282 OB33 7 0.062 0.399 0.506 - 1C2282OBO22 8 0.106 0.673 0.507 - 1C2282 OB34 9 -0.031 0.293 0.730 - 1C2282OBT14 10 0.316 0.988 0.729 - 1C2282 OB43 11 0.229 0.342 0.706 - 1C2282OBT85 12 -0.221 0.057 0.070 - 1C2282OBT78 13 -0.052 0.259 0.071 - 1C2282OBT58 14 0.035 0.008 0.095 - 1C2282 OB67 15 0.040 0.505 0.070 - 1C2282 OB56 16 0.209 0.707 0.071 - 1C2282 OB76 17 0.296 0.457 0.095 - 1C2282OBT12 18 0.229 0.742 0.730 - 1C2282 OB23 19 0.061 0.539 0.729 - 1C2282OBT21 20 0.490 0.790 0.706 - 1C2282 FET1 21 0.336 0.840 0.668 - 1C2282 ST4 22 -0.170 0.238 0.669 - 1C2282 ST7 23 -0.072 0.407 0.132 - 1C2282 FET8 24 -0.082 0.112 0.131 - 1C2282 ST5 25 0.183 0.856 0.132 - 1C2282 ST6 26 0.179 0.561 0.131 - 1C2282 ST3 27 0.081 0.391 0.668 - 1C2282 ST2 28 0.091 0.686 0.669 - 1C2282 HO3 29 0.084 0.120 0.595 - 1C2282 HO4 30 0.181 0.230 0.205 - 1C2282 HO2 31 0.441 0.679 0.205 - 1C2282 HO1 32 0.344 0.568 0.595 - 1C2282 OH3 33 0.101 0.122 0.499 - 1C2282 OH4 34 0.163 0.228 0.301 - 1C2282 OHS2 35 0.424 0.677 0.301 - 1C2282 OHS1 36 0.362 0.570 0.499 - 1C2282 AO4 37 0.260 0.101 0.400 - 1C2282 AO3 38 0.004 0.249 0.400 - 1C2282 MGO1 39 0.265 0.698 0.400 - 1C2282 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2282.itp b/package/ClayCode/data/data/UCS/CD21/C2282.itp deleted file mode 100644 index 8b2d391e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2282.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2282 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2282 OBT11 1 -1.174242 16.000000 - 2 ob 1 C2282 OB44 2 -1.055442 16.000000 - 3 ob 1 C2282 OB77 3 -1.055442 16.000000 - 4 obts 1 C2282 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2282 OBO55 5 -1.186242 16.000000 - 6 obos 1 C2282 OBO66 6 -1.186242 16.000000 - 7 ob 1 C2282 OB33 7 -1.055442 16.000000 - 8 obos 1 C2282 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2282 OB34 9 -1.055442 16.000000 - 10 obts 1 C2282 OBT14 10 -1.174242 16.000000 - 11 ob 1 C2282 OB43 11 -1.055442 16.000000 - 12 obts 1 C2282 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2282 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2282 OBT58 14 -1.174242 16.000000 - 15 ob 1 C2282 OB67 15 -1.055442 16.000000 - 16 ob 1 C2282 OB56 16 -1.055442 16.000000 - 17 ob 1 C2282 OB76 17 -1.055442 16.000000 - 18 obts 1 C2282 OBT12 18 -1.174242 16.000000 - 19 ob 1 C2282 OB23 19 -1.055442 16.000000 - 20 obts 1 C2282 OBT21 20 -1.174242 16.000000 - 21 fet 1 C2282 FET1 21 1.575000 55.850000 - 22 st 1 C2282 ST4 22 2.100000 28.090000 - 23 st 1 C2282 ST7 23 2.100000 28.090000 - 24 fet 1 C2282 FET8 24 1.575000 55.850000 - 25 st 1 C2282 ST5 25 2.100000 28.090000 - 26 st 1 C2282 ST6 26 2.100000 28.090000 - 27 st 1 C2282 ST3 27 2.100000 28.090000 - 28 st 1 C2282 ST2 28 2.100000 28.090000 - 29 ho 1 C2282 HO3 29 0.425000 1.008000 - 30 ho 1 C2282 HO4 30 0.425000 1.008000 - 31 ho 1 C2282 HO2 31 0.425000 1.008000 - 32 ho 1 C2282 HO1 32 0.425000 1.008000 - 33 oh 1 C2282 OH3 33 -0.955440 16.000000 - 34 oh 1 C2282 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2282 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2282 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2282 AO4 37 1.575000 26.980000 - 38 ao 1 C2282 AO3 38 1.575000 26.980000 - 39 mgo 1 C2282 MGO1 39 1.360000 24.310000 - 40 ao 1 C2282 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2283.gro b/package/ClayCode/data/data/UCS/CD21/C2283.gro deleted file mode 100644 index b84e8e2e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2283.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2283 - 40 - 1C2283OBT11 1 0.317 0.847 0.506 - 1C2283 OB44 2 -0.155 0.225 0.507 - 1C2283 OB77 3 -0.053 0.400 0.294 - 1C2283 OB88 4 -0.097 0.125 0.294 - 1C2283 OB55 5 0.202 0.848 0.294 - 1C2283OBT66 6 0.164 0.574 0.294 - 1C2283 OB33 7 0.062 0.399 0.506 - 1C2283 OB22 8 0.106 0.673 0.507 - 1C2283 OB34 9 -0.031 0.293 0.730 - 1C2283OBT14 10 0.316 0.988 0.729 - 1C2283 OB43 11 0.229 0.342 0.706 - 1C2283 OB85 12 -0.221 0.057 0.070 - 1C2283 OB78 13 -0.052 0.259 0.071 - 1C2283 OB58 14 0.035 0.008 0.095 - 1C2283OBT67 15 0.040 0.505 0.070 - 1C2283OBT56 16 0.209 0.707 0.071 - 1C2283OBT76 17 0.296 0.457 0.095 - 1C2283OBT12 18 0.229 0.742 0.730 - 1C2283 OB23 19 0.061 0.539 0.729 - 1C2283OBT21 20 0.490 0.790 0.706 - 1C2283 FET1 21 0.336 0.840 0.668 - 1C2283 ST4 22 -0.170 0.238 0.669 - 1C2283 ST7 23 -0.072 0.407 0.132 - 1C2283 ST8 24 -0.082 0.112 0.131 - 1C2283 ST5 25 0.183 0.856 0.132 - 1C2283 FET6 26 0.179 0.561 0.131 - 1C2283 ST3 27 0.081 0.391 0.668 - 1C2283 ST2 28 0.091 0.686 0.669 - 1C2283 HO3 29 0.084 0.120 0.595 - 1C2283 HO4 30 0.181 0.230 0.205 - 1C2283 HO2 31 0.441 0.679 0.205 - 1C2283 HO1 32 0.344 0.568 0.595 - 1C2283 OH3 33 0.101 0.122 0.499 - 1C2283 OH4 34 0.163 0.228 0.301 - 1C2283 OH2 35 0.424 0.677 0.301 - 1C2283 OH1 36 0.362 0.570 0.499 - 1C2283 AO4 37 0.260 0.101 0.400 - 1C2283 FEO3 38 0.004 0.249 0.400 - 1C2283 AO1 39 0.265 0.698 0.400 - 1C2283 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2283.itp b/package/ClayCode/data/data/UCS/CD21/C2283.itp deleted file mode 100644 index f9554ce7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2283.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2283 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2283 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2283 OB44 2 -1.049983 16.000000 - 3 ob 1 C2283 OB77 3 -1.049983 16.000000 - 4 ob 1 C2283 OB88 4 -1.049983 16.000000 - 5 ob 1 C2283 OB55 5 -1.049983 16.000000 - 6 obts 1 C2283 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2283 OB33 7 -1.049983 16.000000 - 8 ob 1 C2283 OB22 8 -1.049983 16.000000 - 9 ob 1 C2283 OB34 9 -1.049983 16.000000 - 10 obts 1 C2283 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2283 OB43 11 -1.049983 16.000000 - 12 ob 1 C2283 OB85 12 -1.049983 16.000000 - 13 ob 1 C2283 OB78 13 -1.049983 16.000000 - 14 ob 1 C2283 OB58 14 -1.049983 16.000000 - 15 obts 1 C2283 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2283 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2283 OBT76 17 -1.168783 16.000000 - 18 obts 1 C2283 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2283 OB23 19 -1.049983 16.000000 - 20 obts 1 C2283 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2283 FET1 21 1.575000 55.850000 - 22 st 1 C2283 ST4 22 2.100000 28.090000 - 23 st 1 C2283 ST7 23 2.100000 28.090000 - 24 st 1 C2283 ST8 24 2.100000 28.090000 - 25 st 1 C2283 ST5 25 2.100000 28.090000 - 26 fet 1 C2283 FET6 26 1.575000 55.850000 - 27 st 1 C2283 ST3 27 2.100000 28.090000 - 28 st 1 C2283 ST2 28 2.100000 28.090000 - 29 ho 1 C2283 HO3 29 0.425000 1.008000 - 30 ho 1 C2283 HO4 30 0.425000 1.008000 - 31 ho 1 C2283 HO2 31 0.425000 1.008000 - 32 ho 1 C2283 HO1 32 0.425000 1.008000 - 33 oh 1 C2283 OH3 33 -0.949985 16.000000 - 34 oh 1 C2283 OH4 34 -0.949985 16.000000 - 35 oh 1 C2283 OH2 35 -0.949985 16.000000 - 36 oh 1 C2283 OH1 36 -0.949985 16.000000 - 37 ao 1 C2283 AO4 37 1.575000 26.980000 - 38 feo 1 C2283 FEO3 38 1.575000 55.850000 - 39 ao 1 C2283 AO1 39 1.575000 26.980000 - 40 ao 1 C2283 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2284.gro b/package/ClayCode/data/data/UCS/CD21/C2284.gro deleted file mode 100644 index 0d6aa0ac..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2284.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2284 - 40 - 1C2284OBT11 1 0.317 0.847 0.506 - 1C2284 OB44 2 -0.155 0.225 0.507 - 1C2284 OB77 3 -0.053 0.400 0.294 - 1C2284 OB88 4 -0.097 0.125 0.294 - 1C2284 OB55 5 0.202 0.848 0.294 - 1C2284OBT66 6 0.164 0.574 0.294 - 1C2284 OB33 7 0.062 0.399 0.506 - 1C2284 OB22 8 0.106 0.673 0.507 - 1C2284 OB34 9 -0.031 0.293 0.730 - 1C2284OBT14 10 0.316 0.988 0.729 - 1C2284 OB43 11 0.229 0.342 0.706 - 1C2284 OB85 12 -0.221 0.057 0.070 - 1C2284 OB78 13 -0.052 0.259 0.071 - 1C2284 OB58 14 0.035 0.008 0.095 - 1C2284OBT67 15 0.040 0.505 0.070 - 1C2284OBT56 16 0.209 0.707 0.071 - 1C2284OBT76 17 0.296 0.457 0.095 - 1C2284OBT12 18 0.229 0.742 0.730 - 1C2284 OB23 19 0.061 0.539 0.729 - 1C2284OBT21 20 0.490 0.790 0.706 - 1C2284 FET1 21 0.336 0.840 0.668 - 1C2284 ST4 22 -0.170 0.238 0.669 - 1C2284 ST7 23 -0.072 0.407 0.132 - 1C2284 ST8 24 -0.082 0.112 0.131 - 1C2284 ST5 25 0.183 0.856 0.132 - 1C2284 FET6 26 0.179 0.561 0.131 - 1C2284 ST3 27 0.081 0.391 0.668 - 1C2284 ST2 28 0.091 0.686 0.669 - 1C2284 HO3 29 0.084 0.120 0.595 - 1C2284 HO4 30 0.181 0.230 0.205 - 1C2284 HO2 31 0.441 0.679 0.205 - 1C2284 HO1 32 0.344 0.568 0.595 - 1C2284 OH3 33 0.101 0.122 0.499 - 1C2284 OH4 34 0.163 0.228 0.301 - 1C2284 OH2 35 0.424 0.677 0.301 - 1C2284 OH1 36 0.362 0.570 0.499 - 1C2284 AO4 37 0.260 0.101 0.400 - 1C2284 AO3 38 0.004 0.249 0.400 - 1C2284 FEO1 39 0.265 0.698 0.400 - 1C2284 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2284.itp b/package/ClayCode/data/data/UCS/CD21/C2284.itp deleted file mode 100644 index e7cd435c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2284.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2284 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2284 OBT11 1 -1.168783 16.000000 - 2 ob 1 C2284 OB44 2 -1.049983 16.000000 - 3 ob 1 C2284 OB77 3 -1.049983 16.000000 - 4 ob 1 C2284 OB88 4 -1.049983 16.000000 - 5 ob 1 C2284 OB55 5 -1.049983 16.000000 - 6 obts 1 C2284 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2284 OB33 7 -1.049983 16.000000 - 8 ob 1 C2284 OB22 8 -1.049983 16.000000 - 9 ob 1 C2284 OB34 9 -1.049983 16.000000 - 10 obts 1 C2284 OBT14 10 -1.168783 16.000000 - 11 ob 1 C2284 OB43 11 -1.049983 16.000000 - 12 ob 1 C2284 OB85 12 -1.049983 16.000000 - 13 ob 1 C2284 OB78 13 -1.049983 16.000000 - 14 ob 1 C2284 OB58 14 -1.049983 16.000000 - 15 obts 1 C2284 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2284 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2284 OBT76 17 -1.168783 16.000000 - 18 obts 1 C2284 OBT12 18 -1.168783 16.000000 - 19 ob 1 C2284 OB23 19 -1.049983 16.000000 - 20 obts 1 C2284 OBT21 20 -1.168783 16.000000 - 21 fet 1 C2284 FET1 21 1.575000 55.850000 - 22 st 1 C2284 ST4 22 2.100000 28.090000 - 23 st 1 C2284 ST7 23 2.100000 28.090000 - 24 st 1 C2284 ST8 24 2.100000 28.090000 - 25 st 1 C2284 ST5 25 2.100000 28.090000 - 26 fet 1 C2284 FET6 26 1.575000 55.850000 - 27 st 1 C2284 ST3 27 2.100000 28.090000 - 28 st 1 C2284 ST2 28 2.100000 28.090000 - 29 ho 1 C2284 HO3 29 0.425000 1.008000 - 30 ho 1 C2284 HO4 30 0.425000 1.008000 - 31 ho 1 C2284 HO2 31 0.425000 1.008000 - 32 ho 1 C2284 HO1 32 0.425000 1.008000 - 33 oh 1 C2284 OH3 33 -0.949985 16.000000 - 34 oh 1 C2284 OH4 34 -0.949985 16.000000 - 35 oh 1 C2284 OH2 35 -0.949985 16.000000 - 36 oh 1 C2284 OH1 36 -0.949985 16.000000 - 37 ao 1 C2284 AO4 37 1.575000 26.980000 - 38 ao 1 C2284 AO3 38 1.575000 26.980000 - 39 feo 1 C2284 FEO1 39 1.575000 55.850000 - 40 ao 1 C2284 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2285.gro b/package/ClayCode/data/data/UCS/CD21/C2285.gro deleted file mode 100644 index 24f5c644..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2285.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2285 - 40 - 1C2285OBT11 1 0.317 0.847 0.506 - 1C2285OBO44 2 -0.155 0.225 0.507 - 1C2285OBO77 3 -0.053 0.400 0.294 - 1C2285OBO88 4 -0.097 0.125 0.294 - 1C2285 OB55 5 0.202 0.848 0.294 - 1C2285OBT66 6 0.164 0.574 0.294 - 1C2285OBO33 7 0.062 0.399 0.506 - 1C2285 OB22 8 0.106 0.673 0.507 - 1C2285 OB34 9 -0.031 0.293 0.730 - 1C2285OBT14 10 0.316 0.988 0.729 - 1C2285 OB43 11 0.229 0.342 0.706 - 1C2285 OB85 12 -0.221 0.057 0.070 - 1C2285 OB78 13 -0.052 0.259 0.071 - 1C2285 OB58 14 0.035 0.008 0.095 - 1C2285OBT67 15 0.040 0.505 0.070 - 1C2285OBT56 16 0.209 0.707 0.071 - 1C2285OBT76 17 0.296 0.457 0.095 - 1C2285OBT12 18 0.229 0.742 0.730 - 1C2285 OB23 19 0.061 0.539 0.729 - 1C2285OBT21 20 0.490 0.790 0.706 - 1C2285 FET1 21 0.336 0.840 0.668 - 1C2285 ST4 22 -0.170 0.238 0.669 - 1C2285 ST7 23 -0.072 0.407 0.132 - 1C2285 ST8 24 -0.082 0.112 0.131 - 1C2285 ST5 25 0.183 0.856 0.132 - 1C2285 FET6 26 0.179 0.561 0.131 - 1C2285 ST3 27 0.081 0.391 0.668 - 1C2285 ST2 28 0.091 0.686 0.669 - 1C2285 HO3 29 0.084 0.120 0.595 - 1C2285 HO4 30 0.181 0.230 0.205 - 1C2285 HO2 31 0.441 0.679 0.205 - 1C2285 HO1 32 0.344 0.568 0.595 - 1C2285 OHS3 33 0.101 0.122 0.499 - 1C2285 OHS4 34 0.163 0.228 0.301 - 1C2285 OH2 35 0.424 0.677 0.301 - 1C2285 OH1 36 0.362 0.570 0.499 - 1C2285 AO4 37 0.260 0.101 0.400 - 1C2285 FE23 38 0.004 0.249 0.400 - 1C2285 AO1 39 0.265 0.698 0.400 - 1C2285 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2285.itp b/package/ClayCode/data/data/UCS/CD21/C2285.itp deleted file mode 100644 index 9550894f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2285.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2285 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2285 OBT11 1 -1.168792 16.000000 - 2 obos 1 C2285 OBO44 2 -1.180792 16.000000 - 3 obos 1 C2285 OBO77 3 -1.180792 16.000000 - 4 obos 1 C2285 OBO88 4 -1.180792 16.000000 - 5 ob 1 C2285 OB55 5 -1.049992 16.000000 - 6 obts 1 C2285 OBT66 6 -1.168792 16.000000 - 7 obos 1 C2285 OBO33 7 -1.180792 16.000000 - 8 ob 1 C2285 OB22 8 -1.049992 16.000000 - 9 ob 1 C2285 OB34 9 -1.049992 16.000000 - 10 obts 1 C2285 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2285 OB43 11 -1.049992 16.000000 - 12 ob 1 C2285 OB85 12 -1.049992 16.000000 - 13 ob 1 C2285 OB78 13 -1.049992 16.000000 - 14 ob 1 C2285 OB58 14 -1.049992 16.000000 - 15 obts 1 C2285 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2285 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2285 OBT76 17 -1.168792 16.000000 - 18 obts 1 C2285 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2285 OB23 19 -1.049992 16.000000 - 20 obts 1 C2285 OBT21 20 -1.168792 16.000000 - 21 fet 1 C2285 FET1 21 1.575000 55.850000 - 22 st 1 C2285 ST4 22 2.100000 28.090000 - 23 st 1 C2285 ST7 23 2.100000 28.090000 - 24 st 1 C2285 ST8 24 2.100000 28.090000 - 25 st 1 C2285 ST5 25 2.100000 28.090000 - 26 fet 1 C2285 FET6 26 1.575000 55.850000 - 27 st 1 C2285 ST3 27 2.100000 28.090000 - 28 st 1 C2285 ST2 28 2.100000 28.090000 - 29 ho 1 C2285 HO3 29 0.425000 1.008000 - 30 ho 1 C2285 HO4 30 0.425000 1.008000 - 31 ho 1 C2285 HO2 31 0.425000 1.008000 - 32 ho 1 C2285 HO1 32 0.425000 1.008000 - 33 ohs 1 C2285 OHS3 33 -1.080790 16.000000 - 34 ohs 1 C2285 OHS4 34 -1.080790 16.000000 - 35 oh 1 C2285 OH2 35 -0.949990 16.000000 - 36 oh 1 C2285 OH1 36 -0.949990 16.000000 - 37 ao 1 C2285 AO4 37 1.575000 26.980000 - 38 fe2 1 C2285 FE23 38 1.360000 55.850000 - 39 ao 1 C2285 AO1 39 1.575000 26.980000 - 40 ao 1 C2285 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2286.gro b/package/ClayCode/data/data/UCS/CD21/C2286.gro deleted file mode 100644 index 55f034f2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2286.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2286 - 40 - 1C2286OBT11 1 0.317 0.847 0.506 - 1C2286 OB44 2 -0.155 0.225 0.507 - 1C2286 OB77 3 -0.053 0.400 0.294 - 1C2286 OB88 4 -0.097 0.125 0.294 - 1C2286OBO55 5 0.202 0.848 0.294 - 1C2286OBT66 6 0.164 0.574 0.294 - 1C2286 OB33 7 0.062 0.399 0.506 - 1C2286OBO22 8 0.106 0.673 0.507 - 1C2286 OB34 9 -0.031 0.293 0.730 - 1C2286OBT14 10 0.316 0.988 0.729 - 1C2286 OB43 11 0.229 0.342 0.706 - 1C2286 OB85 12 -0.221 0.057 0.070 - 1C2286 OB78 13 -0.052 0.259 0.071 - 1C2286 OB58 14 0.035 0.008 0.095 - 1C2286OBT67 15 0.040 0.505 0.070 - 1C2286OBT56 16 0.209 0.707 0.071 - 1C2286OBT76 17 0.296 0.457 0.095 - 1C2286OBT12 18 0.229 0.742 0.730 - 1C2286 OB23 19 0.061 0.539 0.729 - 1C2286OBT21 20 0.490 0.790 0.706 - 1C2286 FET1 21 0.336 0.840 0.668 - 1C2286 ST4 22 -0.170 0.238 0.669 - 1C2286 ST7 23 -0.072 0.407 0.132 - 1C2286 ST8 24 -0.082 0.112 0.131 - 1C2286 ST5 25 0.183 0.856 0.132 - 1C2286 FET6 26 0.179 0.561 0.131 - 1C2286 ST3 27 0.081 0.391 0.668 - 1C2286 ST2 28 0.091 0.686 0.669 - 1C2286 HO3 29 0.084 0.120 0.595 - 1C2286 HO4 30 0.181 0.230 0.205 - 1C2286 HO2 31 0.441 0.679 0.205 - 1C2286 HO1 32 0.344 0.568 0.595 - 1C2286 OH3 33 0.101 0.122 0.499 - 1C2286 OH4 34 0.163 0.228 0.301 - 1C2286 OHS2 35 0.424 0.677 0.301 - 1C2286 OHS1 36 0.362 0.570 0.499 - 1C2286 AO4 37 0.260 0.101 0.400 - 1C2286 AO3 38 0.004 0.249 0.400 - 1C2286 FE21 39 0.265 0.698 0.400 - 1C2286 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2286.itp b/package/ClayCode/data/data/UCS/CD21/C2286.itp deleted file mode 100644 index f9d2a0df..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2286.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2286 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2286 OBT11 1 -1.179692 16.000000 - 2 ob 1 C2286 OB44 2 -1.060892 16.000000 - 3 ob 1 C2286 OB77 3 -1.060892 16.000000 - 4 ob 1 C2286 OB88 4 -1.060892 16.000000 - 5 obos 1 C2286 OBO55 5 -1.191692 16.000000 - 6 obts 1 C2286 OBT66 6 -1.179692 16.000000 - 7 ob 1 C2286 OB33 7 -1.060892 16.000000 - 8 obos 1 C2286 OBO22 8 -1.191692 16.000000 - 9 ob 1 C2286 OB34 9 -1.060892 16.000000 - 10 obts 1 C2286 OBT14 10 -1.179692 16.000000 - 11 ob 1 C2286 OB43 11 -1.060892 16.000000 - 12 ob 1 C2286 OB85 12 -1.060892 16.000000 - 13 ob 1 C2286 OB78 13 -1.060892 16.000000 - 14 ob 1 C2286 OB58 14 -1.060892 16.000000 - 15 obts 1 C2286 OBT67 15 -1.179692 16.000000 - 16 obts 1 C2286 OBT56 16 -1.179692 16.000000 - 17 obts 1 C2286 OBT76 17 -1.179692 16.000000 - 18 obts 1 C2286 OBT12 18 -1.179692 16.000000 - 19 ob 1 C2286 OB23 19 -1.060892 16.000000 - 20 obts 1 C2286 OBT21 20 -1.179692 16.000000 - 21 fet 1 C2286 FET1 21 1.575000 55.850000 - 22 st 1 C2286 ST4 22 2.100000 28.090000 - 23 st 1 C2286 ST7 23 2.100000 28.090000 - 24 st 1 C2286 ST8 24 2.100000 28.090000 - 25 st 1 C2286 ST5 25 2.100000 28.090000 - 26 fet 1 C2286 FET6 26 1.575000 55.850000 - 27 st 1 C2286 ST3 27 2.100000 28.090000 - 28 st 1 C2286 ST2 28 2.100000 28.090000 - 29 ho 1 C2286 HO3 29 0.425000 1.008000 - 30 ho 1 C2286 HO4 30 0.425000 1.008000 - 31 ho 1 C2286 HO2 31 0.425000 1.008000 - 32 ho 1 C2286 HO1 32 0.425000 1.008000 - 33 oh 1 C2286 OH3 33 -0.960890 16.000000 - 34 oh 1 C2286 OH4 34 -0.960890 16.000000 - 35 ohs 1 C2286 OHS2 35 -1.091690 16.000000 - 36 ohs 1 C2286 OHS1 36 -1.091690 16.000000 - 37 ao 1 C2286 AO4 37 1.575000 26.980000 - 38 ao 1 C2286 AO3 38 1.575000 26.980000 - 39 fe2 1 C2286 FE21 39 1.360000 55.850000 - 40 ao 1 C2286 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2287.gro b/package/ClayCode/data/data/UCS/CD21/C2287.gro deleted file mode 100644 index 365b9a93..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2287.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2287 - 40 - 1C2287OBT11 1 0.317 0.847 0.506 - 1C2287OBO44 2 -0.155 0.225 0.507 - 1C2287OBO77 3 -0.053 0.400 0.294 - 1C2287OBO88 4 -0.097 0.125 0.294 - 1C2287 OB55 5 0.202 0.848 0.294 - 1C2287OBT66 6 0.164 0.574 0.294 - 1C2287OBO33 7 0.062 0.399 0.506 - 1C2287 OB22 8 0.106 0.673 0.507 - 1C2287 OB34 9 -0.031 0.293 0.730 - 1C2287OBT14 10 0.316 0.988 0.729 - 1C2287 OB43 11 0.229 0.342 0.706 - 1C2287 OB85 12 -0.221 0.057 0.070 - 1C2287 OB78 13 -0.052 0.259 0.071 - 1C2287 OB58 14 0.035 0.008 0.095 - 1C2287OBT67 15 0.040 0.505 0.070 - 1C2287OBT56 16 0.209 0.707 0.071 - 1C2287OBT76 17 0.296 0.457 0.095 - 1C2287OBT12 18 0.229 0.742 0.730 - 1C2287 OB23 19 0.061 0.539 0.729 - 1C2287OBT21 20 0.490 0.790 0.706 - 1C2287 FET1 21 0.336 0.840 0.668 - 1C2287 ST4 22 -0.170 0.238 0.669 - 1C2287 ST7 23 -0.072 0.407 0.132 - 1C2287 ST8 24 -0.082 0.112 0.131 - 1C2287 ST5 25 0.183 0.856 0.132 - 1C2287 FET6 26 0.179 0.561 0.131 - 1C2287 ST3 27 0.081 0.391 0.668 - 1C2287 ST2 28 0.091 0.686 0.669 - 1C2287 HO3 29 0.084 0.120 0.595 - 1C2287 HO4 30 0.181 0.230 0.205 - 1C2287 HO2 31 0.441 0.679 0.205 - 1C2287 HO1 32 0.344 0.568 0.595 - 1C2287 OHS3 33 0.101 0.122 0.499 - 1C2287 OHS4 34 0.163 0.228 0.301 - 1C2287 OH2 35 0.424 0.677 0.301 - 1C2287 OH1 36 0.362 0.570 0.499 - 1C2287 AO4 37 0.260 0.101 0.400 - 1C2287 MGO3 38 0.004 0.249 0.400 - 1C2287 AO1 39 0.265 0.698 0.400 - 1C2287 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2287.itp b/package/ClayCode/data/data/UCS/CD21/C2287.itp deleted file mode 100644 index 570915f3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2287.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2287 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2287 OBT11 1 -1.168792 16.000000 - 2 obos 1 C2287 OBO44 2 -1.180792 16.000000 - 3 obos 1 C2287 OBO77 3 -1.180792 16.000000 - 4 obos 1 C2287 OBO88 4 -1.180792 16.000000 - 5 ob 1 C2287 OB55 5 -1.049992 16.000000 - 6 obts 1 C2287 OBT66 6 -1.168792 16.000000 - 7 obos 1 C2287 OBO33 7 -1.180792 16.000000 - 8 ob 1 C2287 OB22 8 -1.049992 16.000000 - 9 ob 1 C2287 OB34 9 -1.049992 16.000000 - 10 obts 1 C2287 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2287 OB43 11 -1.049992 16.000000 - 12 ob 1 C2287 OB85 12 -1.049992 16.000000 - 13 ob 1 C2287 OB78 13 -1.049992 16.000000 - 14 ob 1 C2287 OB58 14 -1.049992 16.000000 - 15 obts 1 C2287 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2287 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2287 OBT76 17 -1.168792 16.000000 - 18 obts 1 C2287 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2287 OB23 19 -1.049992 16.000000 - 20 obts 1 C2287 OBT21 20 -1.168792 16.000000 - 21 fet 1 C2287 FET1 21 1.575000 55.850000 - 22 st 1 C2287 ST4 22 2.100000 28.090000 - 23 st 1 C2287 ST7 23 2.100000 28.090000 - 24 st 1 C2287 ST8 24 2.100000 28.090000 - 25 st 1 C2287 ST5 25 2.100000 28.090000 - 26 fet 1 C2287 FET6 26 1.575000 55.850000 - 27 st 1 C2287 ST3 27 2.100000 28.090000 - 28 st 1 C2287 ST2 28 2.100000 28.090000 - 29 ho 1 C2287 HO3 29 0.425000 1.008000 - 30 ho 1 C2287 HO4 30 0.425000 1.008000 - 31 ho 1 C2287 HO2 31 0.425000 1.008000 - 32 ho 1 C2287 HO1 32 0.425000 1.008000 - 33 ohs 1 C2287 OHS3 33 -1.080790 16.000000 - 34 ohs 1 C2287 OHS4 34 -1.080790 16.000000 - 35 oh 1 C2287 OH2 35 -0.949990 16.000000 - 36 oh 1 C2287 OH1 36 -0.949990 16.000000 - 37 ao 1 C2287 AO4 37 1.575000 26.980000 - 38 mgo 1 C2287 MGO3 38 1.360000 24.310000 - 39 ao 1 C2287 AO1 39 1.575000 26.980000 - 40 ao 1 C2287 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2288.gro b/package/ClayCode/data/data/UCS/CD21/C2288.gro deleted file mode 100644 index 4306b588..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2288.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2288 - 40 - 1C2288OBT11 1 0.317 0.847 0.506 - 1C2288 OB44 2 -0.155 0.225 0.507 - 1C2288 OB77 3 -0.053 0.400 0.294 - 1C2288 OB88 4 -0.097 0.125 0.294 - 1C2288OBO55 5 0.202 0.848 0.294 - 1C2288OBT66 6 0.164 0.574 0.294 - 1C2288 OB33 7 0.062 0.399 0.506 - 1C2288OBO22 8 0.106 0.673 0.507 - 1C2288 OB34 9 -0.031 0.293 0.730 - 1C2288OBT14 10 0.316 0.988 0.729 - 1C2288 OB43 11 0.229 0.342 0.706 - 1C2288 OB85 12 -0.221 0.057 0.070 - 1C2288 OB78 13 -0.052 0.259 0.071 - 1C2288 OB58 14 0.035 0.008 0.095 - 1C2288OBT67 15 0.040 0.505 0.070 - 1C2288OBT56 16 0.209 0.707 0.071 - 1C2288OBT76 17 0.296 0.457 0.095 - 1C2288OBT12 18 0.229 0.742 0.730 - 1C2288 OB23 19 0.061 0.539 0.729 - 1C2288OBT21 20 0.490 0.790 0.706 - 1C2288 FET1 21 0.336 0.840 0.668 - 1C2288 ST4 22 -0.170 0.238 0.669 - 1C2288 ST7 23 -0.072 0.407 0.132 - 1C2288 ST8 24 -0.082 0.112 0.131 - 1C2288 ST5 25 0.183 0.856 0.132 - 1C2288 FET6 26 0.179 0.561 0.131 - 1C2288 ST3 27 0.081 0.391 0.668 - 1C2288 ST2 28 0.091 0.686 0.669 - 1C2288 HO3 29 0.084 0.120 0.595 - 1C2288 HO4 30 0.181 0.230 0.205 - 1C2288 HO2 31 0.441 0.679 0.205 - 1C2288 HO1 32 0.344 0.568 0.595 - 1C2288 OH3 33 0.101 0.122 0.499 - 1C2288 OH4 34 0.163 0.228 0.301 - 1C2288 OHS2 35 0.424 0.677 0.301 - 1C2288 OHS1 36 0.362 0.570 0.499 - 1C2288 AO4 37 0.260 0.101 0.400 - 1C2288 AO3 38 0.004 0.249 0.400 - 1C2288 MGO1 39 0.265 0.698 0.400 - 1C2288 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2288.itp b/package/ClayCode/data/data/UCS/CD21/C2288.itp deleted file mode 100644 index 21046fc2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2288.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2288 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2288 OBT11 1 -1.179692 16.000000 - 2 ob 1 C2288 OB44 2 -1.060892 16.000000 - 3 ob 1 C2288 OB77 3 -1.060892 16.000000 - 4 ob 1 C2288 OB88 4 -1.060892 16.000000 - 5 obos 1 C2288 OBO55 5 -1.191692 16.000000 - 6 obts 1 C2288 OBT66 6 -1.179692 16.000000 - 7 ob 1 C2288 OB33 7 -1.060892 16.000000 - 8 obos 1 C2288 OBO22 8 -1.191692 16.000000 - 9 ob 1 C2288 OB34 9 -1.060892 16.000000 - 10 obts 1 C2288 OBT14 10 -1.179692 16.000000 - 11 ob 1 C2288 OB43 11 -1.060892 16.000000 - 12 ob 1 C2288 OB85 12 -1.060892 16.000000 - 13 ob 1 C2288 OB78 13 -1.060892 16.000000 - 14 ob 1 C2288 OB58 14 -1.060892 16.000000 - 15 obts 1 C2288 OBT67 15 -1.179692 16.000000 - 16 obts 1 C2288 OBT56 16 -1.179692 16.000000 - 17 obts 1 C2288 OBT76 17 -1.179692 16.000000 - 18 obts 1 C2288 OBT12 18 -1.179692 16.000000 - 19 ob 1 C2288 OB23 19 -1.060892 16.000000 - 20 obts 1 C2288 OBT21 20 -1.179692 16.000000 - 21 fet 1 C2288 FET1 21 1.575000 55.850000 - 22 st 1 C2288 ST4 22 2.100000 28.090000 - 23 st 1 C2288 ST7 23 2.100000 28.090000 - 24 st 1 C2288 ST8 24 2.100000 28.090000 - 25 st 1 C2288 ST5 25 2.100000 28.090000 - 26 fet 1 C2288 FET6 26 1.575000 55.850000 - 27 st 1 C2288 ST3 27 2.100000 28.090000 - 28 st 1 C2288 ST2 28 2.100000 28.090000 - 29 ho 1 C2288 HO3 29 0.425000 1.008000 - 30 ho 1 C2288 HO4 30 0.425000 1.008000 - 31 ho 1 C2288 HO2 31 0.425000 1.008000 - 32 ho 1 C2288 HO1 32 0.425000 1.008000 - 33 oh 1 C2288 OH3 33 -0.960890 16.000000 - 34 oh 1 C2288 OH4 34 -0.960890 16.000000 - 35 ohs 1 C2288 OHS2 35 -1.091690 16.000000 - 36 ohs 1 C2288 OHS1 36 -1.091690 16.000000 - 37 ao 1 C2288 AO4 37 1.575000 26.980000 - 38 ao 1 C2288 AO3 38 1.575000 26.980000 - 39 mgo 1 C2288 MGO1 39 1.360000 24.310000 - 40 ao 1 C2288 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2289.gro b/package/ClayCode/data/data/UCS/CD21/C2289.gro deleted file mode 100644 index dbe2833e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2289.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2289 - 40 - 1C2289OBT11 1 0.317 0.847 0.506 - 1C2289 OB44 2 -0.155 0.225 0.507 - 1C2289 OB77 3 -0.053 0.400 0.294 - 1C2289 OB88 4 -0.097 0.125 0.294 - 1C2289 OB55 5 0.202 0.848 0.294 - 1C2289 OB66 6 0.164 0.574 0.294 - 1C2289 OB33 7 0.062 0.399 0.506 - 1C2289 OB22 8 0.106 0.673 0.507 - 1C2289 OB34 9 -0.031 0.293 0.730 - 1C2289OBT14 10 0.316 0.988 0.729 - 1C2289 OB43 11 0.229 0.342 0.706 - 1C2289 OB85 12 -0.221 0.057 0.070 - 1C2289 OB78 13 -0.052 0.259 0.071 - 1C2289 OB58 14 0.035 0.008 0.095 - 1C2289 OB67 15 0.040 0.505 0.070 - 1C2289 OB56 16 0.209 0.707 0.071 - 1C2289 OB76 17 0.296 0.457 0.095 - 1C2289OBT12 18 0.229 0.742 0.730 - 1C2289 OB23 19 0.061 0.539 0.729 - 1C2289OBT21 20 0.490 0.790 0.706 - 1C2289 FET1 21 0.336 0.840 0.668 - 1C2289 ST4 22 -0.170 0.238 0.669 - 1C2289 ST7 23 -0.072 0.407 0.132 - 1C2289 ST8 24 -0.082 0.112 0.131 - 1C2289 ST5 25 0.183 0.856 0.132 - 1C2289 ST6 26 0.179 0.561 0.131 - 1C2289 ST3 27 0.081 0.391 0.668 - 1C2289 ST2 28 0.091 0.686 0.669 - 1C2289 HO3 29 0.084 0.120 0.595 - 1C2289 HO4 30 0.181 0.230 0.205 - 1C2289 HO2 31 0.441 0.679 0.205 - 1C2289 HO1 32 0.344 0.568 0.595 - 1C2289 OH3 33 0.101 0.122 0.499 - 1C2289 OH4 34 0.163 0.228 0.301 - 1C2289 OH2 35 0.424 0.677 0.301 - 1C2289 OH1 36 0.362 0.570 0.499 - 1C2289 AO4 37 0.260 0.101 0.400 - 1C2289 FEO3 38 0.004 0.249 0.400 - 1C2289 FEO1 39 0.265 0.698 0.400 - 1C2289 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2289.itp b/package/ClayCode/data/data/UCS/CD21/C2289.itp deleted file mode 100644 index 9ed75faa..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2289.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2289 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2289 OBT11 1 -1.168792 16.000000 - 2 ob 1 C2289 OB44 2 -1.049992 16.000000 - 3 ob 1 C2289 OB77 3 -1.049992 16.000000 - 4 ob 1 C2289 OB88 4 -1.049992 16.000000 - 5 ob 1 C2289 OB55 5 -1.049992 16.000000 - 6 ob 1 C2289 OB66 6 -1.049992 16.000000 - 7 ob 1 C2289 OB33 7 -1.049992 16.000000 - 8 ob 1 C2289 OB22 8 -1.049992 16.000000 - 9 ob 1 C2289 OB34 9 -1.049992 16.000000 - 10 obts 1 C2289 OBT14 10 -1.168792 16.000000 - 11 ob 1 C2289 OB43 11 -1.049992 16.000000 - 12 ob 1 C2289 OB85 12 -1.049992 16.000000 - 13 ob 1 C2289 OB78 13 -1.049992 16.000000 - 14 ob 1 C2289 OB58 14 -1.049992 16.000000 - 15 ob 1 C2289 OB67 15 -1.049992 16.000000 - 16 ob 1 C2289 OB56 16 -1.049992 16.000000 - 17 ob 1 C2289 OB76 17 -1.049992 16.000000 - 18 obts 1 C2289 OBT12 18 -1.168792 16.000000 - 19 ob 1 C2289 OB23 19 -1.049992 16.000000 - 20 obts 1 C2289 OBT21 20 -1.168792 16.000000 - 21 fet 1 C2289 FET1 21 1.575000 55.850000 - 22 st 1 C2289 ST4 22 2.100000 28.090000 - 23 st 1 C2289 ST7 23 2.100000 28.090000 - 24 st 1 C2289 ST8 24 2.100000 28.090000 - 25 st 1 C2289 ST5 25 2.100000 28.090000 - 26 st 1 C2289 ST6 26 2.100000 28.090000 - 27 st 1 C2289 ST3 27 2.100000 28.090000 - 28 st 1 C2289 ST2 28 2.100000 28.090000 - 29 ho 1 C2289 HO3 29 0.425000 1.008000 - 30 ho 1 C2289 HO4 30 0.425000 1.008000 - 31 ho 1 C2289 HO2 31 0.425000 1.008000 - 32 ho 1 C2289 HO1 32 0.425000 1.008000 - 33 oh 1 C2289 OH3 33 -0.949990 16.000000 - 34 oh 1 C2289 OH4 34 -0.949990 16.000000 - 35 oh 1 C2289 OH2 35 -0.949990 16.000000 - 36 oh 1 C2289 OH1 36 -0.949990 16.000000 - 37 ao 1 C2289 AO4 37 1.575000 26.980000 - 38 feo 1 C2289 FEO3 38 1.575000 55.850000 - 39 feo 1 C2289 FEO1 39 1.575000 55.850000 - 40 ao 1 C2289 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2290.gro b/package/ClayCode/data/data/UCS/CD21/C2290.gro deleted file mode 100644 index a74f75b2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2290.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2290 - 40 - 1C2290OBT11 1 0.317 0.847 0.506 - 1C2290 OB44 2 -0.155 0.225 0.507 - 1C2290 OB77 3 -0.053 0.400 0.294 - 1C2290 OB88 4 -0.097 0.125 0.294 - 1C2290OBO55 5 0.202 0.848 0.294 - 1C2290OBO66 6 0.164 0.574 0.294 - 1C2290 OB33 7 0.062 0.399 0.506 - 1C2290OBO22 8 0.106 0.673 0.507 - 1C2290 OB34 9 -0.031 0.293 0.730 - 1C2290OBT14 10 0.316 0.988 0.729 - 1C2290 OB43 11 0.229 0.342 0.706 - 1C2290 OB85 12 -0.221 0.057 0.070 - 1C2290 OB78 13 -0.052 0.259 0.071 - 1C2290 OB58 14 0.035 0.008 0.095 - 1C2290 OB67 15 0.040 0.505 0.070 - 1C2290 OB56 16 0.209 0.707 0.071 - 1C2290 OB76 17 0.296 0.457 0.095 - 1C2290OBT12 18 0.229 0.742 0.730 - 1C2290 OB23 19 0.061 0.539 0.729 - 1C2290OBT21 20 0.490 0.790 0.706 - 1C2290 FET1 21 0.336 0.840 0.668 - 1C2290 ST4 22 -0.170 0.238 0.669 - 1C2290 ST7 23 -0.072 0.407 0.132 - 1C2290 ST8 24 -0.082 0.112 0.131 - 1C2290 ST5 25 0.183 0.856 0.132 - 1C2290 ST6 26 0.179 0.561 0.131 - 1C2290 ST3 27 0.081 0.391 0.668 - 1C2290 ST2 28 0.091 0.686 0.669 - 1C2290 HO3 29 0.084 0.120 0.595 - 1C2290 HO4 30 0.181 0.230 0.205 - 1C2290 HO2 31 0.441 0.679 0.205 - 1C2290 HO1 32 0.344 0.568 0.595 - 1C2290 OH3 33 0.101 0.122 0.499 - 1C2290 OH4 34 0.163 0.228 0.301 - 1C2290 OHS2 35 0.424 0.677 0.301 - 1C2290 OHS1 36 0.362 0.570 0.499 - 1C2290 AO4 37 0.260 0.101 0.400 - 1C2290 FEO3 38 0.004 0.249 0.400 - 1C2290 FE21 39 0.265 0.698 0.400 - 1C2290 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2290.itp b/package/ClayCode/data/data/UCS/CD21/C2290.itp deleted file mode 100644 index 5913048b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2290.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2290 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2290 OBT11 1 -1.174250 16.000000 - 2 ob 1 C2290 OB44 2 -1.055450 16.000000 - 3 ob 1 C2290 OB77 3 -1.055450 16.000000 - 4 ob 1 C2290 OB88 4 -1.055450 16.000000 - 5 obos 1 C2290 OBO55 5 -1.186250 16.000000 - 6 obos 1 C2290 OBO66 6 -1.186250 16.000000 - 7 ob 1 C2290 OB33 7 -1.055450 16.000000 - 8 obos 1 C2290 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2290 OB34 9 -1.055450 16.000000 - 10 obts 1 C2290 OBT14 10 -1.174250 16.000000 - 11 ob 1 C2290 OB43 11 -1.055450 16.000000 - 12 ob 1 C2290 OB85 12 -1.055450 16.000000 - 13 ob 1 C2290 OB78 13 -1.055450 16.000000 - 14 ob 1 C2290 OB58 14 -1.055450 16.000000 - 15 ob 1 C2290 OB67 15 -1.055450 16.000000 - 16 ob 1 C2290 OB56 16 -1.055450 16.000000 - 17 ob 1 C2290 OB76 17 -1.055450 16.000000 - 18 obts 1 C2290 OBT12 18 -1.174250 16.000000 - 19 ob 1 C2290 OB23 19 -1.055450 16.000000 - 20 obts 1 C2290 OBT21 20 -1.174250 16.000000 - 21 fet 1 C2290 FET1 21 1.575000 55.850000 - 22 st 1 C2290 ST4 22 2.100000 28.090000 - 23 st 1 C2290 ST7 23 2.100000 28.090000 - 24 st 1 C2290 ST8 24 2.100000 28.090000 - 25 st 1 C2290 ST5 25 2.100000 28.090000 - 26 st 1 C2290 ST6 26 2.100000 28.090000 - 27 st 1 C2290 ST3 27 2.100000 28.090000 - 28 st 1 C2290 ST2 28 2.100000 28.090000 - 29 ho 1 C2290 HO3 29 0.425000 1.008000 - 30 ho 1 C2290 HO4 30 0.425000 1.008000 - 31 ho 1 C2290 HO2 31 0.425000 1.008000 - 32 ho 1 C2290 HO1 32 0.425000 1.008000 - 33 oh 1 C2290 OH3 33 -0.955450 16.000000 - 34 oh 1 C2290 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2290 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2290 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2290 AO4 37 1.575000 26.980000 - 38 feo 1 C2290 FEO3 38 1.575000 55.850000 - 39 fe2 1 C2290 FE21 39 1.360000 55.850000 - 40 ao 1 C2290 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2291.gro b/package/ClayCode/data/data/UCS/CD21/C2291.gro deleted file mode 100644 index a1372850..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2291.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2291 - 40 - 1C2291OBT11 1 0.317 0.847 0.506 - 1C2291 OB44 2 -0.155 0.225 0.507 - 1C2291 OB77 3 -0.053 0.400 0.294 - 1C2291 OB88 4 -0.097 0.125 0.294 - 1C2291OBO55 5 0.202 0.848 0.294 - 1C2291OBO66 6 0.164 0.574 0.294 - 1C2291 OB33 7 0.062 0.399 0.506 - 1C2291OBO22 8 0.106 0.673 0.507 - 1C2291 OB34 9 -0.031 0.293 0.730 - 1C2291OBT14 10 0.316 0.988 0.729 - 1C2291 OB43 11 0.229 0.342 0.706 - 1C2291 OB85 12 -0.221 0.057 0.070 - 1C2291 OB78 13 -0.052 0.259 0.071 - 1C2291 OB58 14 0.035 0.008 0.095 - 1C2291 OB67 15 0.040 0.505 0.070 - 1C2291 OB56 16 0.209 0.707 0.071 - 1C2291 OB76 17 0.296 0.457 0.095 - 1C2291OBT12 18 0.229 0.742 0.730 - 1C2291 OB23 19 0.061 0.539 0.729 - 1C2291OBT21 20 0.490 0.790 0.706 - 1C2291 FET1 21 0.336 0.840 0.668 - 1C2291 ST4 22 -0.170 0.238 0.669 - 1C2291 ST7 23 -0.072 0.407 0.132 - 1C2291 ST8 24 -0.082 0.112 0.131 - 1C2291 ST5 25 0.183 0.856 0.132 - 1C2291 ST6 26 0.179 0.561 0.131 - 1C2291 ST3 27 0.081 0.391 0.668 - 1C2291 ST2 28 0.091 0.686 0.669 - 1C2291 HO3 29 0.084 0.120 0.595 - 1C2291 HO4 30 0.181 0.230 0.205 - 1C2291 HO2 31 0.441 0.679 0.205 - 1C2291 HO1 32 0.344 0.568 0.595 - 1C2291 OH3 33 0.101 0.122 0.499 - 1C2291 OH4 34 0.163 0.228 0.301 - 1C2291 OHS2 35 0.424 0.677 0.301 - 1C2291 OHS1 36 0.362 0.570 0.499 - 1C2291 AO4 37 0.260 0.101 0.400 - 1C2291 FEO3 38 0.004 0.249 0.400 - 1C2291 MGO1 39 0.265 0.698 0.400 - 1C2291 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2291.itp b/package/ClayCode/data/data/UCS/CD21/C2291.itp deleted file mode 100644 index 2ea7ce66..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2291.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2291 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2291 OBT11 1 -1.174250 16.000000 - 2 ob 1 C2291 OB44 2 -1.055450 16.000000 - 3 ob 1 C2291 OB77 3 -1.055450 16.000000 - 4 ob 1 C2291 OB88 4 -1.055450 16.000000 - 5 obos 1 C2291 OBO55 5 -1.186250 16.000000 - 6 obos 1 C2291 OBO66 6 -1.186250 16.000000 - 7 ob 1 C2291 OB33 7 -1.055450 16.000000 - 8 obos 1 C2291 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2291 OB34 9 -1.055450 16.000000 - 10 obts 1 C2291 OBT14 10 -1.174250 16.000000 - 11 ob 1 C2291 OB43 11 -1.055450 16.000000 - 12 ob 1 C2291 OB85 12 -1.055450 16.000000 - 13 ob 1 C2291 OB78 13 -1.055450 16.000000 - 14 ob 1 C2291 OB58 14 -1.055450 16.000000 - 15 ob 1 C2291 OB67 15 -1.055450 16.000000 - 16 ob 1 C2291 OB56 16 -1.055450 16.000000 - 17 ob 1 C2291 OB76 17 -1.055450 16.000000 - 18 obts 1 C2291 OBT12 18 -1.174250 16.000000 - 19 ob 1 C2291 OB23 19 -1.055450 16.000000 - 20 obts 1 C2291 OBT21 20 -1.174250 16.000000 - 21 fet 1 C2291 FET1 21 1.575000 55.850000 - 22 st 1 C2291 ST4 22 2.100000 28.090000 - 23 st 1 C2291 ST7 23 2.100000 28.090000 - 24 st 1 C2291 ST8 24 2.100000 28.090000 - 25 st 1 C2291 ST5 25 2.100000 28.090000 - 26 st 1 C2291 ST6 26 2.100000 28.090000 - 27 st 1 C2291 ST3 27 2.100000 28.090000 - 28 st 1 C2291 ST2 28 2.100000 28.090000 - 29 ho 1 C2291 HO3 29 0.425000 1.008000 - 30 ho 1 C2291 HO4 30 0.425000 1.008000 - 31 ho 1 C2291 HO2 31 0.425000 1.008000 - 32 ho 1 C2291 HO1 32 0.425000 1.008000 - 33 oh 1 C2291 OH3 33 -0.955450 16.000000 - 34 oh 1 C2291 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2291 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2291 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2291 AO4 37 1.575000 26.980000 - 38 feo 1 C2291 FEO3 38 1.575000 55.850000 - 39 mgo 1 C2291 MGO1 39 1.360000 24.310000 - 40 ao 1 C2291 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2292.gro b/package/ClayCode/data/data/UCS/CD21/C2292.gro deleted file mode 100644 index 21a00740..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2292.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2292 - 40 - 1C2292OBT11 1 0.317 0.847 0.506 - 1C2292OBO44 2 -0.155 0.225 0.507 - 1C2292OBO77 3 -0.053 0.400 0.294 - 1C2292OBO88 4 -0.097 0.125 0.294 - 1C2292 OB55 5 0.202 0.848 0.294 - 1C2292 OB66 6 0.164 0.574 0.294 - 1C2292OBO33 7 0.062 0.399 0.506 - 1C2292 OB22 8 0.106 0.673 0.507 - 1C2292 OB34 9 -0.031 0.293 0.730 - 1C2292OBT14 10 0.316 0.988 0.729 - 1C2292 OB43 11 0.229 0.342 0.706 - 1C2292 OB85 12 -0.221 0.057 0.070 - 1C2292 OB78 13 -0.052 0.259 0.071 - 1C2292 OB58 14 0.035 0.008 0.095 - 1C2292 OB67 15 0.040 0.505 0.070 - 1C2292 OB56 16 0.209 0.707 0.071 - 1C2292 OB76 17 0.296 0.457 0.095 - 1C2292OBT12 18 0.229 0.742 0.730 - 1C2292 OB23 19 0.061 0.539 0.729 - 1C2292OBT21 20 0.490 0.790 0.706 - 1C2292 FET1 21 0.336 0.840 0.668 - 1C2292 ST4 22 -0.170 0.238 0.669 - 1C2292 ST7 23 -0.072 0.407 0.132 - 1C2292 ST8 24 -0.082 0.112 0.131 - 1C2292 ST5 25 0.183 0.856 0.132 - 1C2292 ST6 26 0.179 0.561 0.131 - 1C2292 ST3 27 0.081 0.391 0.668 - 1C2292 ST2 28 0.091 0.686 0.669 - 1C2292 HO3 29 0.084 0.120 0.595 - 1C2292 HO4 30 0.181 0.230 0.205 - 1C2292 HO2 31 0.441 0.679 0.205 - 1C2292 HO1 32 0.344 0.568 0.595 - 1C2292 OHS3 33 0.101 0.122 0.499 - 1C2292 OHS4 34 0.163 0.228 0.301 - 1C2292 OH2 35 0.424 0.677 0.301 - 1C2292 OH1 36 0.362 0.570 0.499 - 1C2292 AO4 37 0.260 0.101 0.400 - 1C2292 FE23 38 0.004 0.249 0.400 - 1C2292 FEO1 39 0.265 0.698 0.400 - 1C2292 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2292.itp b/package/ClayCode/data/data/UCS/CD21/C2292.itp deleted file mode 100644 index 884c7b64..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2292.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2292 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2292 OBT11 1 -1.168800 16.000000 - 2 obos 1 C2292 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2292 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2292 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2292 OB55 5 -1.050000 16.000000 - 6 ob 1 C2292 OB66 6 -1.050000 16.000000 - 7 obos 1 C2292 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2292 OB22 8 -1.050000 16.000000 - 9 ob 1 C2292 OB34 9 -1.050000 16.000000 - 10 obts 1 C2292 OBT14 10 -1.168800 16.000000 - 11 ob 1 C2292 OB43 11 -1.050000 16.000000 - 12 ob 1 C2292 OB85 12 -1.050000 16.000000 - 13 ob 1 C2292 OB78 13 -1.050000 16.000000 - 14 ob 1 C2292 OB58 14 -1.050000 16.000000 - 15 ob 1 C2292 OB67 15 -1.050000 16.000000 - 16 ob 1 C2292 OB56 16 -1.050000 16.000000 - 17 ob 1 C2292 OB76 17 -1.050000 16.000000 - 18 obts 1 C2292 OBT12 18 -1.168800 16.000000 - 19 ob 1 C2292 OB23 19 -1.050000 16.000000 - 20 obts 1 C2292 OBT21 20 -1.168800 16.000000 - 21 fet 1 C2292 FET1 21 1.575000 55.850000 - 22 st 1 C2292 ST4 22 2.100000 28.090000 - 23 st 1 C2292 ST7 23 2.100000 28.090000 - 24 st 1 C2292 ST8 24 2.100000 28.090000 - 25 st 1 C2292 ST5 25 2.100000 28.090000 - 26 st 1 C2292 ST6 26 2.100000 28.090000 - 27 st 1 C2292 ST3 27 2.100000 28.090000 - 28 st 1 C2292 ST2 28 2.100000 28.090000 - 29 ho 1 C2292 HO3 29 0.425000 1.008000 - 30 ho 1 C2292 HO4 30 0.425000 1.008000 - 31 ho 1 C2292 HO2 31 0.425000 1.008000 - 32 ho 1 C2292 HO1 32 0.425000 1.008000 - 33 ohs 1 C2292 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2292 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2292 OH2 35 -0.950000 16.000000 - 36 oh 1 C2292 OH1 36 -0.950000 16.000000 - 37 ao 1 C2292 AO4 37 1.575000 26.980000 - 38 fe2 1 C2292 FE23 38 1.360000 55.850000 - 39 feo 1 C2292 FEO1 39 1.575000 55.850000 - 40 ao 1 C2292 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2293.gro b/package/ClayCode/data/data/UCS/CD21/C2293.gro deleted file mode 100644 index deec7477..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2293.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2293 - 40 - 1C2293OBT11 1 0.317 0.847 0.506 - 1C2293OBO44 2 -0.155 0.225 0.507 - 1C2293OBO77 3 -0.053 0.400 0.294 - 1C2293OBO88 4 -0.097 0.125 0.294 - 1C2293 OB55 5 0.202 0.848 0.294 - 1C2293 OB66 6 0.164 0.574 0.294 - 1C2293OBO33 7 0.062 0.399 0.506 - 1C2293 OB22 8 0.106 0.673 0.507 - 1C2293 OB34 9 -0.031 0.293 0.730 - 1C2293OBT14 10 0.316 0.988 0.729 - 1C2293 OB43 11 0.229 0.342 0.706 - 1C2293 OB85 12 -0.221 0.057 0.070 - 1C2293 OB78 13 -0.052 0.259 0.071 - 1C2293 OB58 14 0.035 0.008 0.095 - 1C2293 OB67 15 0.040 0.505 0.070 - 1C2293 OB56 16 0.209 0.707 0.071 - 1C2293 OB76 17 0.296 0.457 0.095 - 1C2293OBT12 18 0.229 0.742 0.730 - 1C2293 OB23 19 0.061 0.539 0.729 - 1C2293OBT21 20 0.490 0.790 0.706 - 1C2293 FET1 21 0.336 0.840 0.668 - 1C2293 ST4 22 -0.170 0.238 0.669 - 1C2293 ST7 23 -0.072 0.407 0.132 - 1C2293 ST8 24 -0.082 0.112 0.131 - 1C2293 ST5 25 0.183 0.856 0.132 - 1C2293 ST6 26 0.179 0.561 0.131 - 1C2293 ST3 27 0.081 0.391 0.668 - 1C2293 ST2 28 0.091 0.686 0.669 - 1C2293 HO3 29 0.084 0.120 0.595 - 1C2293 HO4 30 0.181 0.230 0.205 - 1C2293 HO2 31 0.441 0.679 0.205 - 1C2293 HO1 32 0.344 0.568 0.595 - 1C2293 OHS3 33 0.101 0.122 0.499 - 1C2293 OHS4 34 0.163 0.228 0.301 - 1C2293 OH2 35 0.424 0.677 0.301 - 1C2293 OH1 36 0.362 0.570 0.499 - 1C2293 AO4 37 0.260 0.101 0.400 - 1C2293 MGO3 38 0.004 0.249 0.400 - 1C2293 FEO1 39 0.265 0.698 0.400 - 1C2293 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2293.itp b/package/ClayCode/data/data/UCS/CD21/C2293.itp deleted file mode 100644 index 6e073fe6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2293.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2293 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2293 OBT11 1 -1.168800 16.000000 - 2 obos 1 C2293 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2293 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2293 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2293 OB55 5 -1.050000 16.000000 - 6 ob 1 C2293 OB66 6 -1.050000 16.000000 - 7 obos 1 C2293 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2293 OB22 8 -1.050000 16.000000 - 9 ob 1 C2293 OB34 9 -1.050000 16.000000 - 10 obts 1 C2293 OBT14 10 -1.168800 16.000000 - 11 ob 1 C2293 OB43 11 -1.050000 16.000000 - 12 ob 1 C2293 OB85 12 -1.050000 16.000000 - 13 ob 1 C2293 OB78 13 -1.050000 16.000000 - 14 ob 1 C2293 OB58 14 -1.050000 16.000000 - 15 ob 1 C2293 OB67 15 -1.050000 16.000000 - 16 ob 1 C2293 OB56 16 -1.050000 16.000000 - 17 ob 1 C2293 OB76 17 -1.050000 16.000000 - 18 obts 1 C2293 OBT12 18 -1.168800 16.000000 - 19 ob 1 C2293 OB23 19 -1.050000 16.000000 - 20 obts 1 C2293 OBT21 20 -1.168800 16.000000 - 21 fet 1 C2293 FET1 21 1.575000 55.850000 - 22 st 1 C2293 ST4 22 2.100000 28.090000 - 23 st 1 C2293 ST7 23 2.100000 28.090000 - 24 st 1 C2293 ST8 24 2.100000 28.090000 - 25 st 1 C2293 ST5 25 2.100000 28.090000 - 26 st 1 C2293 ST6 26 2.100000 28.090000 - 27 st 1 C2293 ST3 27 2.100000 28.090000 - 28 st 1 C2293 ST2 28 2.100000 28.090000 - 29 ho 1 C2293 HO3 29 0.425000 1.008000 - 30 ho 1 C2293 HO4 30 0.425000 1.008000 - 31 ho 1 C2293 HO2 31 0.425000 1.008000 - 32 ho 1 C2293 HO1 32 0.425000 1.008000 - 33 ohs 1 C2293 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2293 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2293 OH2 35 -0.950000 16.000000 - 36 oh 1 C2293 OH1 36 -0.950000 16.000000 - 37 ao 1 C2293 AO4 37 1.575000 26.980000 - 38 mgo 1 C2293 MGO3 38 1.360000 24.310000 - 39 feo 1 C2293 FEO1 39 1.575000 55.850000 - 40 ao 1 C2293 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2294.gro b/package/ClayCode/data/data/UCS/CD21/C2294.gro deleted file mode 100644 index 402030e9..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2294.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2294 - 40 - 1C2294OBT11 1 0.317 0.847 0.506 - 1C2294OBO44 2 -0.155 0.225 0.507 - 1C2294OBO77 3 -0.053 0.400 0.294 - 1C2294OBO88 4 -0.097 0.125 0.294 - 1C2294OBO55 5 0.202 0.848 0.294 - 1C2294OBO66 6 0.164 0.574 0.294 - 1C2294OBO33 7 0.062 0.399 0.506 - 1C2294OBO22 8 0.106 0.673 0.507 - 1C2294 OB34 9 -0.031 0.293 0.730 - 1C2294OBT14 10 0.316 0.988 0.729 - 1C2294 OB43 11 0.229 0.342 0.706 - 1C2294 OB85 12 -0.221 0.057 0.070 - 1C2294 OB78 13 -0.052 0.259 0.071 - 1C2294 OB58 14 0.035 0.008 0.095 - 1C2294 OB67 15 0.040 0.505 0.070 - 1C2294 OB56 16 0.209 0.707 0.071 - 1C2294 OB76 17 0.296 0.457 0.095 - 1C2294OBT12 18 0.229 0.742 0.730 - 1C2294 OB23 19 0.061 0.539 0.729 - 1C2294OBT21 20 0.490 0.790 0.706 - 1C2294 FET1 21 0.336 0.840 0.668 - 1C2294 ST4 22 -0.170 0.238 0.669 - 1C2294 ST7 23 -0.072 0.407 0.132 - 1C2294 ST8 24 -0.082 0.112 0.131 - 1C2294 ST5 25 0.183 0.856 0.132 - 1C2294 ST6 26 0.179 0.561 0.131 - 1C2294 ST3 27 0.081 0.391 0.668 - 1C2294 ST2 28 0.091 0.686 0.669 - 1C2294 HO3 29 0.084 0.120 0.595 - 1C2294 HO4 30 0.181 0.230 0.205 - 1C2294 HO2 31 0.441 0.679 0.205 - 1C2294 HO1 32 0.344 0.568 0.595 - 1C2294 OHS3 33 0.101 0.122 0.499 - 1C2294 OHS4 34 0.163 0.228 0.301 - 1C2294 OHS2 35 0.424 0.677 0.301 - 1C2294 OHS1 36 0.362 0.570 0.499 - 1C2294 AO4 37 0.260 0.101 0.400 - 1C2294 FE23 38 0.004 0.249 0.400 - 1C2294 FE21 39 0.265 0.698 0.400 - 1C2294 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2294.itp b/package/ClayCode/data/data/UCS/CD21/C2294.itp deleted file mode 100644 index abd97956..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2294.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2294 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2294 OBT11 1 -1.174258 16.000000 - 2 obos 1 C2294 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2294 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2294 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2294 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2294 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2294 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2294 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2294 OB34 9 -1.055458 16.000000 - 10 obts 1 C2294 OBT14 10 -1.174258 16.000000 - 11 ob 1 C2294 OB43 11 -1.055458 16.000000 - 12 ob 1 C2294 OB85 12 -1.055458 16.000000 - 13 ob 1 C2294 OB78 13 -1.055458 16.000000 - 14 ob 1 C2294 OB58 14 -1.055458 16.000000 - 15 ob 1 C2294 OB67 15 -1.055458 16.000000 - 16 ob 1 C2294 OB56 16 -1.055458 16.000000 - 17 ob 1 C2294 OB76 17 -1.055458 16.000000 - 18 obts 1 C2294 OBT12 18 -1.174258 16.000000 - 19 ob 1 C2294 OB23 19 -1.055458 16.000000 - 20 obts 1 C2294 OBT21 20 -1.174258 16.000000 - 21 fet 1 C2294 FET1 21 1.575000 55.850000 - 22 st 1 C2294 ST4 22 2.100000 28.090000 - 23 st 1 C2294 ST7 23 2.100000 28.090000 - 24 st 1 C2294 ST8 24 2.100000 28.090000 - 25 st 1 C2294 ST5 25 2.100000 28.090000 - 26 st 1 C2294 ST6 26 2.100000 28.090000 - 27 st 1 C2294 ST3 27 2.100000 28.090000 - 28 st 1 C2294 ST2 28 2.100000 28.090000 - 29 ho 1 C2294 HO3 29 0.425000 1.008000 - 30 ho 1 C2294 HO4 30 0.425000 1.008000 - 31 ho 1 C2294 HO2 31 0.425000 1.008000 - 32 ho 1 C2294 HO1 32 0.425000 1.008000 - 33 ohs 1 C2294 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2294 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2294 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2294 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2294 AO4 37 1.575000 26.980000 - 38 fe2 1 C2294 FE23 38 1.360000 55.850000 - 39 fe2 1 C2294 FE21 39 1.360000 55.850000 - 40 ao 1 C2294 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2295.gro b/package/ClayCode/data/data/UCS/CD21/C2295.gro deleted file mode 100644 index 65e99677..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2295.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2295 - 40 - 1C2295OBT11 1 0.317 0.847 0.506 - 1C2295OBO44 2 -0.155 0.225 0.507 - 1C2295OBO77 3 -0.053 0.400 0.294 - 1C2295OBO88 4 -0.097 0.125 0.294 - 1C2295OBO55 5 0.202 0.848 0.294 - 1C2295OBO66 6 0.164 0.574 0.294 - 1C2295OBO33 7 0.062 0.399 0.506 - 1C2295OBO22 8 0.106 0.673 0.507 - 1C2295 OB34 9 -0.031 0.293 0.730 - 1C2295OBT14 10 0.316 0.988 0.729 - 1C2295 OB43 11 0.229 0.342 0.706 - 1C2295 OB85 12 -0.221 0.057 0.070 - 1C2295 OB78 13 -0.052 0.259 0.071 - 1C2295 OB58 14 0.035 0.008 0.095 - 1C2295 OB67 15 0.040 0.505 0.070 - 1C2295 OB56 16 0.209 0.707 0.071 - 1C2295 OB76 17 0.296 0.457 0.095 - 1C2295OBT12 18 0.229 0.742 0.730 - 1C2295 OB23 19 0.061 0.539 0.729 - 1C2295OBT21 20 0.490 0.790 0.706 - 1C2295 FET1 21 0.336 0.840 0.668 - 1C2295 ST4 22 -0.170 0.238 0.669 - 1C2295 ST7 23 -0.072 0.407 0.132 - 1C2295 ST8 24 -0.082 0.112 0.131 - 1C2295 ST5 25 0.183 0.856 0.132 - 1C2295 ST6 26 0.179 0.561 0.131 - 1C2295 ST3 27 0.081 0.391 0.668 - 1C2295 ST2 28 0.091 0.686 0.669 - 1C2295 HO3 29 0.084 0.120 0.595 - 1C2295 HO4 30 0.181 0.230 0.205 - 1C2295 HO2 31 0.441 0.679 0.205 - 1C2295 HO1 32 0.344 0.568 0.595 - 1C2295 OHS3 33 0.101 0.122 0.499 - 1C2295 OHS4 34 0.163 0.228 0.301 - 1C2295 OHS2 35 0.424 0.677 0.301 - 1C2295 OHS1 36 0.362 0.570 0.499 - 1C2295 AO4 37 0.260 0.101 0.400 - 1C2295 FE23 38 0.004 0.249 0.400 - 1C2295 MGO1 39 0.265 0.698 0.400 - 1C2295 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2295.itp b/package/ClayCode/data/data/UCS/CD21/C2295.itp deleted file mode 100644 index 5d18bf1e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2295.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2295 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2295 OBT11 1 -1.174258 16.000000 - 2 obos 1 C2295 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2295 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2295 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2295 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2295 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2295 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2295 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2295 OB34 9 -1.055458 16.000000 - 10 obts 1 C2295 OBT14 10 -1.174258 16.000000 - 11 ob 1 C2295 OB43 11 -1.055458 16.000000 - 12 ob 1 C2295 OB85 12 -1.055458 16.000000 - 13 ob 1 C2295 OB78 13 -1.055458 16.000000 - 14 ob 1 C2295 OB58 14 -1.055458 16.000000 - 15 ob 1 C2295 OB67 15 -1.055458 16.000000 - 16 ob 1 C2295 OB56 16 -1.055458 16.000000 - 17 ob 1 C2295 OB76 17 -1.055458 16.000000 - 18 obts 1 C2295 OBT12 18 -1.174258 16.000000 - 19 ob 1 C2295 OB23 19 -1.055458 16.000000 - 20 obts 1 C2295 OBT21 20 -1.174258 16.000000 - 21 fet 1 C2295 FET1 21 1.575000 55.850000 - 22 st 1 C2295 ST4 22 2.100000 28.090000 - 23 st 1 C2295 ST7 23 2.100000 28.090000 - 24 st 1 C2295 ST8 24 2.100000 28.090000 - 25 st 1 C2295 ST5 25 2.100000 28.090000 - 26 st 1 C2295 ST6 26 2.100000 28.090000 - 27 st 1 C2295 ST3 27 2.100000 28.090000 - 28 st 1 C2295 ST2 28 2.100000 28.090000 - 29 ho 1 C2295 HO3 29 0.425000 1.008000 - 30 ho 1 C2295 HO4 30 0.425000 1.008000 - 31 ho 1 C2295 HO2 31 0.425000 1.008000 - 32 ho 1 C2295 HO1 32 0.425000 1.008000 - 33 ohs 1 C2295 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2295 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2295 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2295 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2295 AO4 37 1.575000 26.980000 - 38 fe2 1 C2295 FE23 38 1.360000 55.850000 - 39 mgo 1 C2295 MGO1 39 1.360000 24.310000 - 40 ao 1 C2295 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2296.gro b/package/ClayCode/data/data/UCS/CD21/C2296.gro deleted file mode 100644 index 7d14f2ab..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2296.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2296 - 40 - 1C2296OBT11 1 0.317 0.847 0.506 - 1C2296OBO44 2 -0.155 0.225 0.507 - 1C2296OBO77 3 -0.053 0.400 0.294 - 1C2296OBO88 4 -0.097 0.125 0.294 - 1C2296OBO55 5 0.202 0.848 0.294 - 1C2296OBO66 6 0.164 0.574 0.294 - 1C2296OBO33 7 0.062 0.399 0.506 - 1C2296OBO22 8 0.106 0.673 0.507 - 1C2296 OB34 9 -0.031 0.293 0.730 - 1C2296OBT14 10 0.316 0.988 0.729 - 1C2296 OB43 11 0.229 0.342 0.706 - 1C2296 OB85 12 -0.221 0.057 0.070 - 1C2296 OB78 13 -0.052 0.259 0.071 - 1C2296 OB58 14 0.035 0.008 0.095 - 1C2296 OB67 15 0.040 0.505 0.070 - 1C2296 OB56 16 0.209 0.707 0.071 - 1C2296 OB76 17 0.296 0.457 0.095 - 1C2296OBT12 18 0.229 0.742 0.730 - 1C2296 OB23 19 0.061 0.539 0.729 - 1C2296OBT21 20 0.490 0.790 0.706 - 1C2296 FET1 21 0.336 0.840 0.668 - 1C2296 ST4 22 -0.170 0.238 0.669 - 1C2296 ST7 23 -0.072 0.407 0.132 - 1C2296 ST8 24 -0.082 0.112 0.131 - 1C2296 ST5 25 0.183 0.856 0.132 - 1C2296 ST6 26 0.179 0.561 0.131 - 1C2296 ST3 27 0.081 0.391 0.668 - 1C2296 ST2 28 0.091 0.686 0.669 - 1C2296 HO3 29 0.084 0.120 0.595 - 1C2296 HO4 30 0.181 0.230 0.205 - 1C2296 HO2 31 0.441 0.679 0.205 - 1C2296 HO1 32 0.344 0.568 0.595 - 1C2296 OHS3 33 0.101 0.122 0.499 - 1C2296 OHS4 34 0.163 0.228 0.301 - 1C2296 OHS2 35 0.424 0.677 0.301 - 1C2296 OHS1 36 0.362 0.570 0.499 - 1C2296 AO4 37 0.260 0.101 0.400 - 1C2296 MGO3 38 0.004 0.249 0.400 - 1C2296 FE21 39 0.265 0.698 0.400 - 1C2296 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2296.itp b/package/ClayCode/data/data/UCS/CD21/C2296.itp deleted file mode 100644 index c9ed82e4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2296.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2296 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2296 OBT11 1 -1.174258 16.000000 - 2 obos 1 C2296 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2296 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2296 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2296 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2296 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2296 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2296 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2296 OB34 9 -1.055458 16.000000 - 10 obts 1 C2296 OBT14 10 -1.174258 16.000000 - 11 ob 1 C2296 OB43 11 -1.055458 16.000000 - 12 ob 1 C2296 OB85 12 -1.055458 16.000000 - 13 ob 1 C2296 OB78 13 -1.055458 16.000000 - 14 ob 1 C2296 OB58 14 -1.055458 16.000000 - 15 ob 1 C2296 OB67 15 -1.055458 16.000000 - 16 ob 1 C2296 OB56 16 -1.055458 16.000000 - 17 ob 1 C2296 OB76 17 -1.055458 16.000000 - 18 obts 1 C2296 OBT12 18 -1.174258 16.000000 - 19 ob 1 C2296 OB23 19 -1.055458 16.000000 - 20 obts 1 C2296 OBT21 20 -1.174258 16.000000 - 21 fet 1 C2296 FET1 21 1.575000 55.850000 - 22 st 1 C2296 ST4 22 2.100000 28.090000 - 23 st 1 C2296 ST7 23 2.100000 28.090000 - 24 st 1 C2296 ST8 24 2.100000 28.090000 - 25 st 1 C2296 ST5 25 2.100000 28.090000 - 26 st 1 C2296 ST6 26 2.100000 28.090000 - 27 st 1 C2296 ST3 27 2.100000 28.090000 - 28 st 1 C2296 ST2 28 2.100000 28.090000 - 29 ho 1 C2296 HO3 29 0.425000 1.008000 - 30 ho 1 C2296 HO4 30 0.425000 1.008000 - 31 ho 1 C2296 HO2 31 0.425000 1.008000 - 32 ho 1 C2296 HO1 32 0.425000 1.008000 - 33 ohs 1 C2296 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2296 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2296 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2296 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2296 AO4 37 1.575000 26.980000 - 38 mgo 1 C2296 MGO3 38 1.360000 24.310000 - 39 fe2 1 C2296 FE21 39 1.360000 55.850000 - 40 ao 1 C2296 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2297.gro b/package/ClayCode/data/data/UCS/CD21/C2297.gro deleted file mode 100644 index eded20c8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2297.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2297 - 40 - 1C2297OBT11 1 0.317 0.847 0.506 - 1C2297OBO44 2 -0.155 0.225 0.507 - 1C2297OBO77 3 -0.053 0.400 0.294 - 1C2297OBO88 4 -0.097 0.125 0.294 - 1C2297OBO55 5 0.202 0.848 0.294 - 1C2297OBO66 6 0.164 0.574 0.294 - 1C2297OBO33 7 0.062 0.399 0.506 - 1C2297OBO22 8 0.106 0.673 0.507 - 1C2297 OB34 9 -0.031 0.293 0.730 - 1C2297OBT14 10 0.316 0.988 0.729 - 1C2297 OB43 11 0.229 0.342 0.706 - 1C2297 OB85 12 -0.221 0.057 0.070 - 1C2297 OB78 13 -0.052 0.259 0.071 - 1C2297 OB58 14 0.035 0.008 0.095 - 1C2297 OB67 15 0.040 0.505 0.070 - 1C2297 OB56 16 0.209 0.707 0.071 - 1C2297 OB76 17 0.296 0.457 0.095 - 1C2297OBT12 18 0.229 0.742 0.730 - 1C2297 OB23 19 0.061 0.539 0.729 - 1C2297OBT21 20 0.490 0.790 0.706 - 1C2297 FET1 21 0.336 0.840 0.668 - 1C2297 ST4 22 -0.170 0.238 0.669 - 1C2297 ST7 23 -0.072 0.407 0.132 - 1C2297 ST8 24 -0.082 0.112 0.131 - 1C2297 ST5 25 0.183 0.856 0.132 - 1C2297 ST6 26 0.179 0.561 0.131 - 1C2297 ST3 27 0.081 0.391 0.668 - 1C2297 ST2 28 0.091 0.686 0.669 - 1C2297 HO3 29 0.084 0.120 0.595 - 1C2297 HO4 30 0.181 0.230 0.205 - 1C2297 HO2 31 0.441 0.679 0.205 - 1C2297 HO1 32 0.344 0.568 0.595 - 1C2297 OHS3 33 0.101 0.122 0.499 - 1C2297 OHS4 34 0.163 0.228 0.301 - 1C2297 OHS2 35 0.424 0.677 0.301 - 1C2297 OHS1 36 0.362 0.570 0.499 - 1C2297 AO4 37 0.260 0.101 0.400 - 1C2297 MGO3 38 0.004 0.249 0.400 - 1C2297 MGO1 39 0.265 0.698 0.400 - 1C2297 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2297.itp b/package/ClayCode/data/data/UCS/CD21/C2297.itp deleted file mode 100644 index e58d8b59..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2297.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2297 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obts 1 C2297 OBT11 1 -1.174258 16.000000 - 2 obos 1 C2297 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2297 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2297 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2297 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2297 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2297 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2297 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2297 OB34 9 -1.055458 16.000000 - 10 obts 1 C2297 OBT14 10 -1.174258 16.000000 - 11 ob 1 C2297 OB43 11 -1.055458 16.000000 - 12 ob 1 C2297 OB85 12 -1.055458 16.000000 - 13 ob 1 C2297 OB78 13 -1.055458 16.000000 - 14 ob 1 C2297 OB58 14 -1.055458 16.000000 - 15 ob 1 C2297 OB67 15 -1.055458 16.000000 - 16 ob 1 C2297 OB56 16 -1.055458 16.000000 - 17 ob 1 C2297 OB76 17 -1.055458 16.000000 - 18 obts 1 C2297 OBT12 18 -1.174258 16.000000 - 19 ob 1 C2297 OB23 19 -1.055458 16.000000 - 20 obts 1 C2297 OBT21 20 -1.174258 16.000000 - 21 fet 1 C2297 FET1 21 1.575000 55.850000 - 22 st 1 C2297 ST4 22 2.100000 28.090000 - 23 st 1 C2297 ST7 23 2.100000 28.090000 - 24 st 1 C2297 ST8 24 2.100000 28.090000 - 25 st 1 C2297 ST5 25 2.100000 28.090000 - 26 st 1 C2297 ST6 26 2.100000 28.090000 - 27 st 1 C2297 ST3 27 2.100000 28.090000 - 28 st 1 C2297 ST2 28 2.100000 28.090000 - 29 ho 1 C2297 HO3 29 0.425000 1.008000 - 30 ho 1 C2297 HO4 30 0.425000 1.008000 - 31 ho 1 C2297 HO2 31 0.425000 1.008000 - 32 ho 1 C2297 HO1 32 0.425000 1.008000 - 33 ohs 1 C2297 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2297 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2297 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2297 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2297 AO4 37 1.575000 26.980000 - 38 mgo 1 C2297 MGO3 38 1.360000 24.310000 - 39 mgo 1 C2297 MGO1 39 1.360000 24.310000 - 40 ao 1 C2297 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2298.gro b/package/ClayCode/data/data/UCS/CD21/C2298.gro deleted file mode 100644 index 2c4ba4ef..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2298.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2298 - 40 - 1C2298 OB11 1 0.317 0.847 0.506 - 1C2298 OB44 2 -0.155 0.225 0.507 - 1C2298 OB77 3 -0.053 0.400 0.294 - 1C2298OBT88 4 -0.097 0.125 0.294 - 1C2298 OB55 5 0.202 0.848 0.294 - 1C2298OBT66 6 0.164 0.574 0.294 - 1C2298OBT33 7 0.062 0.399 0.506 - 1C2298 OB22 8 0.106 0.673 0.507 - 1C2298OBT34 9 -0.031 0.293 0.730 - 1C2298 OB14 10 0.316 0.988 0.729 - 1C2298OBT43 11 0.229 0.342 0.706 - 1C2298OBT85 12 -0.221 0.057 0.070 - 1C2298OBT78 13 -0.052 0.259 0.071 - 1C2298OBT58 14 0.035 0.008 0.095 - 1C2298OBT67 15 0.040 0.505 0.070 - 1C2298OBT56 16 0.209 0.707 0.071 - 1C2298OBT76 17 0.296 0.457 0.095 - 1C2298 OB12 18 0.229 0.742 0.730 - 1C2298OBT23 19 0.061 0.539 0.729 - 1C2298 OB21 20 0.490 0.790 0.706 - 1C2298 ST1 21 0.336 0.840 0.668 - 1C2298 ST4 22 -0.170 0.238 0.669 - 1C2298 ST7 23 -0.072 0.407 0.132 - 1C2298 FET8 24 -0.082 0.112 0.131 - 1C2298 ST5 25 0.183 0.856 0.132 - 1C2298 FET6 26 0.179 0.561 0.131 - 1C2298 FET3 27 0.081 0.391 0.668 - 1C2298 ST2 28 0.091 0.686 0.669 - 1C2298 HO3 29 0.084 0.120 0.595 - 1C2298 HO4 30 0.181 0.230 0.205 - 1C2298 HO2 31 0.441 0.679 0.205 - 1C2298 HO1 32 0.344 0.568 0.595 - 1C2298 OH3 33 0.101 0.122 0.499 - 1C2298 OH4 34 0.163 0.228 0.301 - 1C2298 OH2 35 0.424 0.677 0.301 - 1C2298 OH1 36 0.362 0.570 0.499 - 1C2298 AO4 37 0.260 0.101 0.400 - 1C2298 AO3 38 0.004 0.249 0.400 - 1C2298 AO1 39 0.265 0.698 0.400 - 1C2298 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2298.itp b/package/ClayCode/data/data/UCS/CD21/C2298.itp deleted file mode 100644 index 7f374e36..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2298.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2298 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2298 OB11 1 -1.049975 16.000000 - 2 ob 1 C2298 OB44 2 -1.049975 16.000000 - 3 ob 1 C2298 OB77 3 -1.049975 16.000000 - 4 obts 1 C2298 OBT88 4 -1.168775 16.000000 - 5 ob 1 C2298 OB55 5 -1.049975 16.000000 - 6 obts 1 C2298 OBT66 6 -1.168775 16.000000 - 7 obts 1 C2298 OBT33 7 -1.168775 16.000000 - 8 ob 1 C2298 OB22 8 -1.049975 16.000000 - 9 obts 1 C2298 OBT34 9 -1.168775 16.000000 - 10 ob 1 C2298 OB14 10 -1.049975 16.000000 - 11 obts 1 C2298 OBT43 11 -1.168775 16.000000 - 12 obts 1 C2298 OBT85 12 -1.168775 16.000000 - 13 obts 1 C2298 OBT78 13 -1.168775 16.000000 - 14 obts 1 C2298 OBT58 14 -1.168775 16.000000 - 15 obts 1 C2298 OBT67 15 -1.168775 16.000000 - 16 obts 1 C2298 OBT56 16 -1.168775 16.000000 - 17 obts 1 C2298 OBT76 17 -1.168775 16.000000 - 18 ob 1 C2298 OB12 18 -1.049975 16.000000 - 19 obts 1 C2298 OBT23 19 -1.168775 16.000000 - 20 ob 1 C2298 OB21 20 -1.049975 16.000000 - 21 st 1 C2298 ST1 21 2.100000 28.090000 - 22 st 1 C2298 ST4 22 2.100000 28.090000 - 23 st 1 C2298 ST7 23 2.100000 28.090000 - 24 fet 1 C2298 FET8 24 1.575000 55.850000 - 25 st 1 C2298 ST5 25 2.100000 28.090000 - 26 fet 1 C2298 FET6 26 1.575000 55.850000 - 27 fet 1 C2298 FET3 27 1.575000 55.850000 - 28 st 1 C2298 ST2 28 2.100000 28.090000 - 29 ho 1 C2298 HO3 29 0.425000 1.008000 - 30 ho 1 C2298 HO4 30 0.425000 1.008000 - 31 ho 1 C2298 HO2 31 0.425000 1.008000 - 32 ho 1 C2298 HO1 32 0.425000 1.008000 - 33 oh 1 C2298 OH3 33 -0.949975 16.000000 - 34 oh 1 C2298 OH4 34 -0.949975 16.000000 - 35 oh 1 C2298 OH2 35 -0.949975 16.000000 - 36 oh 1 C2298 OH1 36 -0.949975 16.000000 - 37 ao 1 C2298 AO4 37 1.575000 26.980000 - 38 ao 1 C2298 AO3 38 1.575000 26.980000 - 39 ao 1 C2298 AO1 39 1.575000 26.980000 - 40 ao 1 C2298 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2299.gro b/package/ClayCode/data/data/UCS/CD21/C2299.gro deleted file mode 100644 index 78ae3efb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2299.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2299 - 40 - 1C2299 OB11 1 0.317 0.847 0.506 - 1C2299 OB44 2 -0.155 0.225 0.507 - 1C2299 OB77 3 -0.053 0.400 0.294 - 1C2299OBT88 4 -0.097 0.125 0.294 - 1C2299 OB55 5 0.202 0.848 0.294 - 1C2299 OB66 6 0.164 0.574 0.294 - 1C2299OBT33 7 0.062 0.399 0.506 - 1C2299 OB22 8 0.106 0.673 0.507 - 1C2299OBT34 9 -0.031 0.293 0.730 - 1C2299 OB14 10 0.316 0.988 0.729 - 1C2299OBT43 11 0.229 0.342 0.706 - 1C2299OBT85 12 -0.221 0.057 0.070 - 1C2299OBT78 13 -0.052 0.259 0.071 - 1C2299OBT58 14 0.035 0.008 0.095 - 1C2299 OB67 15 0.040 0.505 0.070 - 1C2299 OB56 16 0.209 0.707 0.071 - 1C2299 OB76 17 0.296 0.457 0.095 - 1C2299 OB12 18 0.229 0.742 0.730 - 1C2299OBT23 19 0.061 0.539 0.729 - 1C2299 OB21 20 0.490 0.790 0.706 - 1C2299 ST1 21 0.336 0.840 0.668 - 1C2299 ST4 22 -0.170 0.238 0.669 - 1C2299 ST7 23 -0.072 0.407 0.132 - 1C2299 FET8 24 -0.082 0.112 0.131 - 1C2299 ST5 25 0.183 0.856 0.132 - 1C2299 ST6 26 0.179 0.561 0.131 - 1C2299 FET3 27 0.081 0.391 0.668 - 1C2299 ST2 28 0.091 0.686 0.669 - 1C2299 HO3 29 0.084 0.120 0.595 - 1C2299 HO4 30 0.181 0.230 0.205 - 1C2299 HO2 31 0.441 0.679 0.205 - 1C2299 HO1 32 0.344 0.568 0.595 - 1C2299 OH3 33 0.101 0.122 0.499 - 1C2299 OH4 34 0.163 0.228 0.301 - 1C2299 OH2 35 0.424 0.677 0.301 - 1C2299 OH1 36 0.362 0.570 0.499 - 1C2299 AO4 37 0.260 0.101 0.400 - 1C2299 FEO3 38 0.004 0.249 0.400 - 1C2299 AO1 39 0.265 0.698 0.400 - 1C2299 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2299.itp b/package/ClayCode/data/data/UCS/CD21/C2299.itp deleted file mode 100644 index 92162359..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2299.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2299 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2299 OB11 1 -1.049983 16.000000 - 2 ob 1 C2299 OB44 2 -1.049983 16.000000 - 3 ob 1 C2299 OB77 3 -1.049983 16.000000 - 4 obts 1 C2299 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2299 OB55 5 -1.049983 16.000000 - 6 ob 1 C2299 OB66 6 -1.049983 16.000000 - 7 obts 1 C2299 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2299 OB22 8 -1.049983 16.000000 - 9 obts 1 C2299 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2299 OB14 10 -1.049983 16.000000 - 11 obts 1 C2299 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2299 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2299 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2299 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2299 OB67 15 -1.049983 16.000000 - 16 ob 1 C2299 OB56 16 -1.049983 16.000000 - 17 ob 1 C2299 OB76 17 -1.049983 16.000000 - 18 ob 1 C2299 OB12 18 -1.049983 16.000000 - 19 obts 1 C2299 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2299 OB21 20 -1.049983 16.000000 - 21 st 1 C2299 ST1 21 2.100000 28.090000 - 22 st 1 C2299 ST4 22 2.100000 28.090000 - 23 st 1 C2299 ST7 23 2.100000 28.090000 - 24 fet 1 C2299 FET8 24 1.575000 55.850000 - 25 st 1 C2299 ST5 25 2.100000 28.090000 - 26 st 1 C2299 ST6 26 2.100000 28.090000 - 27 fet 1 C2299 FET3 27 1.575000 55.850000 - 28 st 1 C2299 ST2 28 2.100000 28.090000 - 29 ho 1 C2299 HO3 29 0.425000 1.008000 - 30 ho 1 C2299 HO4 30 0.425000 1.008000 - 31 ho 1 C2299 HO2 31 0.425000 1.008000 - 32 ho 1 C2299 HO1 32 0.425000 1.008000 - 33 oh 1 C2299 OH3 33 -0.949985 16.000000 - 34 oh 1 C2299 OH4 34 -0.949985 16.000000 - 35 oh 1 C2299 OH2 35 -0.949985 16.000000 - 36 oh 1 C2299 OH1 36 -0.949985 16.000000 - 37 ao 1 C2299 AO4 37 1.575000 26.980000 - 38 feo 1 C2299 FEO3 38 1.575000 55.850000 - 39 ao 1 C2299 AO1 39 1.575000 26.980000 - 40 ao 1 C2299 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2300.gro b/package/ClayCode/data/data/UCS/CD21/C2300.gro deleted file mode 100644 index 87f1e7ce..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2300.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2300 - 40 - 1C2300 OB11 1 0.317 0.847 0.506 - 1C2300 OB44 2 -0.155 0.225 0.507 - 1C2300 OB77 3 -0.053 0.400 0.294 - 1C2300OBT88 4 -0.097 0.125 0.294 - 1C2300 OB55 5 0.202 0.848 0.294 - 1C2300 OB66 6 0.164 0.574 0.294 - 1C2300OBT33 7 0.062 0.399 0.506 - 1C2300 OB22 8 0.106 0.673 0.507 - 1C2300OBT34 9 -0.031 0.293 0.730 - 1C2300 OB14 10 0.316 0.988 0.729 - 1C2300OBT43 11 0.229 0.342 0.706 - 1C2300OBT85 12 -0.221 0.057 0.070 - 1C2300OBT78 13 -0.052 0.259 0.071 - 1C2300OBT58 14 0.035 0.008 0.095 - 1C2300 OB67 15 0.040 0.505 0.070 - 1C2300 OB56 16 0.209 0.707 0.071 - 1C2300 OB76 17 0.296 0.457 0.095 - 1C2300 OB12 18 0.229 0.742 0.730 - 1C2300OBT23 19 0.061 0.539 0.729 - 1C2300 OB21 20 0.490 0.790 0.706 - 1C2300 ST1 21 0.336 0.840 0.668 - 1C2300 ST4 22 -0.170 0.238 0.669 - 1C2300 ST7 23 -0.072 0.407 0.132 - 1C2300 FET8 24 -0.082 0.112 0.131 - 1C2300 ST5 25 0.183 0.856 0.132 - 1C2300 ST6 26 0.179 0.561 0.131 - 1C2300 FET3 27 0.081 0.391 0.668 - 1C2300 ST2 28 0.091 0.686 0.669 - 1C2300 HO3 29 0.084 0.120 0.595 - 1C2300 HO4 30 0.181 0.230 0.205 - 1C2300 HO2 31 0.441 0.679 0.205 - 1C2300 HO1 32 0.344 0.568 0.595 - 1C2300 OH3 33 0.101 0.122 0.499 - 1C2300 OH4 34 0.163 0.228 0.301 - 1C2300 OH2 35 0.424 0.677 0.301 - 1C2300 OH1 36 0.362 0.570 0.499 - 1C2300 AO4 37 0.260 0.101 0.400 - 1C2300 AO3 38 0.004 0.249 0.400 - 1C2300 FEO1 39 0.265 0.698 0.400 - 1C2300 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2300.itp b/package/ClayCode/data/data/UCS/CD21/C2300.itp deleted file mode 100644 index 71770eaf..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2300.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2300 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2300 OB11 1 -1.049983 16.000000 - 2 ob 1 C2300 OB44 2 -1.049983 16.000000 - 3 ob 1 C2300 OB77 3 -1.049983 16.000000 - 4 obts 1 C2300 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2300 OB55 5 -1.049983 16.000000 - 6 ob 1 C2300 OB66 6 -1.049983 16.000000 - 7 obts 1 C2300 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2300 OB22 8 -1.049983 16.000000 - 9 obts 1 C2300 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2300 OB14 10 -1.049983 16.000000 - 11 obts 1 C2300 OBT43 11 -1.168783 16.000000 - 12 obts 1 C2300 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2300 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2300 OBT58 14 -1.168783 16.000000 - 15 ob 1 C2300 OB67 15 -1.049983 16.000000 - 16 ob 1 C2300 OB56 16 -1.049983 16.000000 - 17 ob 1 C2300 OB76 17 -1.049983 16.000000 - 18 ob 1 C2300 OB12 18 -1.049983 16.000000 - 19 obts 1 C2300 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2300 OB21 20 -1.049983 16.000000 - 21 st 1 C2300 ST1 21 2.100000 28.090000 - 22 st 1 C2300 ST4 22 2.100000 28.090000 - 23 st 1 C2300 ST7 23 2.100000 28.090000 - 24 fet 1 C2300 FET8 24 1.575000 55.850000 - 25 st 1 C2300 ST5 25 2.100000 28.090000 - 26 st 1 C2300 ST6 26 2.100000 28.090000 - 27 fet 1 C2300 FET3 27 1.575000 55.850000 - 28 st 1 C2300 ST2 28 2.100000 28.090000 - 29 ho 1 C2300 HO3 29 0.425000 1.008000 - 30 ho 1 C2300 HO4 30 0.425000 1.008000 - 31 ho 1 C2300 HO2 31 0.425000 1.008000 - 32 ho 1 C2300 HO1 32 0.425000 1.008000 - 33 oh 1 C2300 OH3 33 -0.949985 16.000000 - 34 oh 1 C2300 OH4 34 -0.949985 16.000000 - 35 oh 1 C2300 OH2 35 -0.949985 16.000000 - 36 oh 1 C2300 OH1 36 -0.949985 16.000000 - 37 ao 1 C2300 AO4 37 1.575000 26.980000 - 38 ao 1 C2300 AO3 38 1.575000 26.980000 - 39 feo 1 C2300 FEO1 39 1.575000 55.850000 - 40 ao 1 C2300 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2301.gro b/package/ClayCode/data/data/UCS/CD21/C2301.gro deleted file mode 100644 index 2a820910..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2301.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2301 - 40 - 1C2301 OB11 1 0.317 0.847 0.506 - 1C2301OBO44 2 -0.155 0.225 0.507 - 1C2301OBO77 3 -0.053 0.400 0.294 - 1C2301OBT88 4 -0.097 0.125 0.294 - 1C2301 OB55 5 0.202 0.848 0.294 - 1C2301 OB66 6 0.164 0.574 0.294 - 1C2301OBT33 7 0.062 0.399 0.506 - 1C2301 OB22 8 0.106 0.673 0.507 - 1C2301OBT34 9 -0.031 0.293 0.730 - 1C2301 OB14 10 0.316 0.988 0.729 - 1C2301OBT43 11 0.229 0.342 0.706 - 1C2301OBT85 12 -0.221 0.057 0.070 - 1C2301OBT78 13 -0.052 0.259 0.071 - 1C2301OBT58 14 0.035 0.008 0.095 - 1C2301 OB67 15 0.040 0.505 0.070 - 1C2301 OB56 16 0.209 0.707 0.071 - 1C2301 OB76 17 0.296 0.457 0.095 - 1C2301 OB12 18 0.229 0.742 0.730 - 1C2301OBT23 19 0.061 0.539 0.729 - 1C2301 OB21 20 0.490 0.790 0.706 - 1C2301 ST1 21 0.336 0.840 0.668 - 1C2301 ST4 22 -0.170 0.238 0.669 - 1C2301 ST7 23 -0.072 0.407 0.132 - 1C2301 FET8 24 -0.082 0.112 0.131 - 1C2301 ST5 25 0.183 0.856 0.132 - 1C2301 ST6 26 0.179 0.561 0.131 - 1C2301 FET3 27 0.081 0.391 0.668 - 1C2301 ST2 28 0.091 0.686 0.669 - 1C2301 HO3 29 0.084 0.120 0.595 - 1C2301 HO4 30 0.181 0.230 0.205 - 1C2301 HO2 31 0.441 0.679 0.205 - 1C2301 HO1 32 0.344 0.568 0.595 - 1C2301 OHS3 33 0.101 0.122 0.499 - 1C2301 OHS4 34 0.163 0.228 0.301 - 1C2301 OH2 35 0.424 0.677 0.301 - 1C2301 OH1 36 0.362 0.570 0.499 - 1C2301 AO4 37 0.260 0.101 0.400 - 1C2301 FE23 38 0.004 0.249 0.400 - 1C2301 AO1 39 0.265 0.698 0.400 - 1C2301 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2301.itp b/package/ClayCode/data/data/UCS/CD21/C2301.itp deleted file mode 100644 index d8a86b76..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2301.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2301 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2301 OB11 1 -1.060892 16.000000 - 2 obos 1 C2301 OBO44 2 -1.191692 16.000000 - 3 obos 1 C2301 OBO77 3 -1.191692 16.000000 - 4 obts 1 C2301 OBT88 4 -1.179692 16.000000 - 5 ob 1 C2301 OB55 5 -1.060892 16.000000 - 6 ob 1 C2301 OB66 6 -1.060892 16.000000 - 7 obts 1 C2301 OBT33 7 -1.179692 16.000000 - 8 ob 1 C2301 OB22 8 -1.060892 16.000000 - 9 obts 1 C2301 OBT34 9 -1.179692 16.000000 - 10 ob 1 C2301 OB14 10 -1.060892 16.000000 - 11 obts 1 C2301 OBT43 11 -1.179692 16.000000 - 12 obts 1 C2301 OBT85 12 -1.179692 16.000000 - 13 obts 1 C2301 OBT78 13 -1.179692 16.000000 - 14 obts 1 C2301 OBT58 14 -1.179692 16.000000 - 15 ob 1 C2301 OB67 15 -1.060892 16.000000 - 16 ob 1 C2301 OB56 16 -1.060892 16.000000 - 17 ob 1 C2301 OB76 17 -1.060892 16.000000 - 18 ob 1 C2301 OB12 18 -1.060892 16.000000 - 19 obts 1 C2301 OBT23 19 -1.179692 16.000000 - 20 ob 1 C2301 OB21 20 -1.060892 16.000000 - 21 st 1 C2301 ST1 21 2.100000 28.090000 - 22 st 1 C2301 ST4 22 2.100000 28.090000 - 23 st 1 C2301 ST7 23 2.100000 28.090000 - 24 fet 1 C2301 FET8 24 1.575000 55.850000 - 25 st 1 C2301 ST5 25 2.100000 28.090000 - 26 st 1 C2301 ST6 26 2.100000 28.090000 - 27 fet 1 C2301 FET3 27 1.575000 55.850000 - 28 st 1 C2301 ST2 28 2.100000 28.090000 - 29 ho 1 C2301 HO3 29 0.425000 1.008000 - 30 ho 1 C2301 HO4 30 0.425000 1.008000 - 31 ho 1 C2301 HO2 31 0.425000 1.008000 - 32 ho 1 C2301 HO1 32 0.425000 1.008000 - 33 ohs 1 C2301 OHS3 33 -1.091690 16.000000 - 34 ohs 1 C2301 OHS4 34 -1.091690 16.000000 - 35 oh 1 C2301 OH2 35 -0.960890 16.000000 - 36 oh 1 C2301 OH1 36 -0.960890 16.000000 - 37 ao 1 C2301 AO4 37 1.575000 26.980000 - 38 fe2 1 C2301 FE23 38 1.360000 55.850000 - 39 ao 1 C2301 AO1 39 1.575000 26.980000 - 40 ao 1 C2301 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2302.gro b/package/ClayCode/data/data/UCS/CD21/C2302.gro deleted file mode 100644 index 2088878f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2302.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2302 - 40 - 1C2302OBO11 1 0.317 0.847 0.506 - 1C2302 OB44 2 -0.155 0.225 0.507 - 1C2302 OB77 3 -0.053 0.400 0.294 - 1C2302OBT88 4 -0.097 0.125 0.294 - 1C2302OBO55 5 0.202 0.848 0.294 - 1C2302OBO66 6 0.164 0.574 0.294 - 1C2302OBT33 7 0.062 0.399 0.506 - 1C2302OBO22 8 0.106 0.673 0.507 - 1C2302OBT34 9 -0.031 0.293 0.730 - 1C2302 OB14 10 0.316 0.988 0.729 - 1C2302OBT43 11 0.229 0.342 0.706 - 1C2302OBT85 12 -0.221 0.057 0.070 - 1C2302OBT78 13 -0.052 0.259 0.071 - 1C2302OBT58 14 0.035 0.008 0.095 - 1C2302 OB67 15 0.040 0.505 0.070 - 1C2302 OB56 16 0.209 0.707 0.071 - 1C2302 OB76 17 0.296 0.457 0.095 - 1C2302 OB12 18 0.229 0.742 0.730 - 1C2302OBT23 19 0.061 0.539 0.729 - 1C2302 OB21 20 0.490 0.790 0.706 - 1C2302 ST1 21 0.336 0.840 0.668 - 1C2302 ST4 22 -0.170 0.238 0.669 - 1C2302 ST7 23 -0.072 0.407 0.132 - 1C2302 FET8 24 -0.082 0.112 0.131 - 1C2302 ST5 25 0.183 0.856 0.132 - 1C2302 ST6 26 0.179 0.561 0.131 - 1C2302 FET3 27 0.081 0.391 0.668 - 1C2302 ST2 28 0.091 0.686 0.669 - 1C2302 HO3 29 0.084 0.120 0.595 - 1C2302 HO4 30 0.181 0.230 0.205 - 1C2302 HO2 31 0.441 0.679 0.205 - 1C2302 HO1 32 0.344 0.568 0.595 - 1C2302 OH3 33 0.101 0.122 0.499 - 1C2302 OH4 34 0.163 0.228 0.301 - 1C2302 OHS2 35 0.424 0.677 0.301 - 1C2302 OHS1 36 0.362 0.570 0.499 - 1C2302 AO4 37 0.260 0.101 0.400 - 1C2302 AO3 38 0.004 0.249 0.400 - 1C2302 FE21 39 0.265 0.698 0.400 - 1C2302 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2302.itp b/package/ClayCode/data/data/UCS/CD21/C2302.itp deleted file mode 100644 index 0c123b03..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2302.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2302 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2302 OBO11 1 -1.180792 16.000000 - 2 ob 1 C2302 OB44 2 -1.049992 16.000000 - 3 ob 1 C2302 OB77 3 -1.049992 16.000000 - 4 obts 1 C2302 OBT88 4 -1.168792 16.000000 - 5 obos 1 C2302 OBO55 5 -1.180792 16.000000 - 6 obos 1 C2302 OBO66 6 -1.180792 16.000000 - 7 obts 1 C2302 OBT33 7 -1.168792 16.000000 - 8 obos 1 C2302 OBO22 8 -1.180792 16.000000 - 9 obts 1 C2302 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2302 OB14 10 -1.049992 16.000000 - 11 obts 1 C2302 OBT43 11 -1.168792 16.000000 - 12 obts 1 C2302 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2302 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2302 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2302 OB67 15 -1.049992 16.000000 - 16 ob 1 C2302 OB56 16 -1.049992 16.000000 - 17 ob 1 C2302 OB76 17 -1.049992 16.000000 - 18 ob 1 C2302 OB12 18 -1.049992 16.000000 - 19 obts 1 C2302 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2302 OB21 20 -1.049992 16.000000 - 21 st 1 C2302 ST1 21 2.100000 28.090000 - 22 st 1 C2302 ST4 22 2.100000 28.090000 - 23 st 1 C2302 ST7 23 2.100000 28.090000 - 24 fet 1 C2302 FET8 24 1.575000 55.850000 - 25 st 1 C2302 ST5 25 2.100000 28.090000 - 26 st 1 C2302 ST6 26 2.100000 28.090000 - 27 fet 1 C2302 FET3 27 1.575000 55.850000 - 28 st 1 C2302 ST2 28 2.100000 28.090000 - 29 ho 1 C2302 HO3 29 0.425000 1.008000 - 30 ho 1 C2302 HO4 30 0.425000 1.008000 - 31 ho 1 C2302 HO2 31 0.425000 1.008000 - 32 ho 1 C2302 HO1 32 0.425000 1.008000 - 33 oh 1 C2302 OH3 33 -0.949990 16.000000 - 34 oh 1 C2302 OH4 34 -0.949990 16.000000 - 35 ohs 1 C2302 OHS2 35 -1.080790 16.000000 - 36 ohs 1 C2302 OHS1 36 -1.080790 16.000000 - 37 ao 1 C2302 AO4 37 1.575000 26.980000 - 38 ao 1 C2302 AO3 38 1.575000 26.980000 - 39 fe2 1 C2302 FE21 39 1.360000 55.850000 - 40 ao 1 C2302 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2303.gro b/package/ClayCode/data/data/UCS/CD21/C2303.gro deleted file mode 100644 index f27db368..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2303.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2303 - 40 - 1C2303 OB11 1 0.317 0.847 0.506 - 1C2303OBO44 2 -0.155 0.225 0.507 - 1C2303OBO77 3 -0.053 0.400 0.294 - 1C2303OBT88 4 -0.097 0.125 0.294 - 1C2303 OB55 5 0.202 0.848 0.294 - 1C2303 OB66 6 0.164 0.574 0.294 - 1C2303OBT33 7 0.062 0.399 0.506 - 1C2303 OB22 8 0.106 0.673 0.507 - 1C2303OBT34 9 -0.031 0.293 0.730 - 1C2303 OB14 10 0.316 0.988 0.729 - 1C2303OBT43 11 0.229 0.342 0.706 - 1C2303OBT85 12 -0.221 0.057 0.070 - 1C2303OBT78 13 -0.052 0.259 0.071 - 1C2303OBT58 14 0.035 0.008 0.095 - 1C2303 OB67 15 0.040 0.505 0.070 - 1C2303 OB56 16 0.209 0.707 0.071 - 1C2303 OB76 17 0.296 0.457 0.095 - 1C2303 OB12 18 0.229 0.742 0.730 - 1C2303OBT23 19 0.061 0.539 0.729 - 1C2303 OB21 20 0.490 0.790 0.706 - 1C2303 ST1 21 0.336 0.840 0.668 - 1C2303 ST4 22 -0.170 0.238 0.669 - 1C2303 ST7 23 -0.072 0.407 0.132 - 1C2303 FET8 24 -0.082 0.112 0.131 - 1C2303 ST5 25 0.183 0.856 0.132 - 1C2303 ST6 26 0.179 0.561 0.131 - 1C2303 FET3 27 0.081 0.391 0.668 - 1C2303 ST2 28 0.091 0.686 0.669 - 1C2303 HO3 29 0.084 0.120 0.595 - 1C2303 HO4 30 0.181 0.230 0.205 - 1C2303 HO2 31 0.441 0.679 0.205 - 1C2303 HO1 32 0.344 0.568 0.595 - 1C2303 OHS3 33 0.101 0.122 0.499 - 1C2303 OHS4 34 0.163 0.228 0.301 - 1C2303 OH2 35 0.424 0.677 0.301 - 1C2303 OH1 36 0.362 0.570 0.499 - 1C2303 AO4 37 0.260 0.101 0.400 - 1C2303 MGO3 38 0.004 0.249 0.400 - 1C2303 AO1 39 0.265 0.698 0.400 - 1C2303 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2303.itp b/package/ClayCode/data/data/UCS/CD21/C2303.itp deleted file mode 100644 index ad1ce55e..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2303.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2303 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2303 OB11 1 -1.060892 16.000000 - 2 obos 1 C2303 OBO44 2 -1.191692 16.000000 - 3 obos 1 C2303 OBO77 3 -1.191692 16.000000 - 4 obts 1 C2303 OBT88 4 -1.179692 16.000000 - 5 ob 1 C2303 OB55 5 -1.060892 16.000000 - 6 ob 1 C2303 OB66 6 -1.060892 16.000000 - 7 obts 1 C2303 OBT33 7 -1.179692 16.000000 - 8 ob 1 C2303 OB22 8 -1.060892 16.000000 - 9 obts 1 C2303 OBT34 9 -1.179692 16.000000 - 10 ob 1 C2303 OB14 10 -1.060892 16.000000 - 11 obts 1 C2303 OBT43 11 -1.179692 16.000000 - 12 obts 1 C2303 OBT85 12 -1.179692 16.000000 - 13 obts 1 C2303 OBT78 13 -1.179692 16.000000 - 14 obts 1 C2303 OBT58 14 -1.179692 16.000000 - 15 ob 1 C2303 OB67 15 -1.060892 16.000000 - 16 ob 1 C2303 OB56 16 -1.060892 16.000000 - 17 ob 1 C2303 OB76 17 -1.060892 16.000000 - 18 ob 1 C2303 OB12 18 -1.060892 16.000000 - 19 obts 1 C2303 OBT23 19 -1.179692 16.000000 - 20 ob 1 C2303 OB21 20 -1.060892 16.000000 - 21 st 1 C2303 ST1 21 2.100000 28.090000 - 22 st 1 C2303 ST4 22 2.100000 28.090000 - 23 st 1 C2303 ST7 23 2.100000 28.090000 - 24 fet 1 C2303 FET8 24 1.575000 55.850000 - 25 st 1 C2303 ST5 25 2.100000 28.090000 - 26 st 1 C2303 ST6 26 2.100000 28.090000 - 27 fet 1 C2303 FET3 27 1.575000 55.850000 - 28 st 1 C2303 ST2 28 2.100000 28.090000 - 29 ho 1 C2303 HO3 29 0.425000 1.008000 - 30 ho 1 C2303 HO4 30 0.425000 1.008000 - 31 ho 1 C2303 HO2 31 0.425000 1.008000 - 32 ho 1 C2303 HO1 32 0.425000 1.008000 - 33 ohs 1 C2303 OHS3 33 -1.091690 16.000000 - 34 ohs 1 C2303 OHS4 34 -1.091690 16.000000 - 35 oh 1 C2303 OH2 35 -0.960890 16.000000 - 36 oh 1 C2303 OH1 36 -0.960890 16.000000 - 37 ao 1 C2303 AO4 37 1.575000 26.980000 - 38 mgo 1 C2303 MGO3 38 1.360000 24.310000 - 39 ao 1 C2303 AO1 39 1.575000 26.980000 - 40 ao 1 C2303 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2304.gro b/package/ClayCode/data/data/UCS/CD21/C2304.gro deleted file mode 100644 index 6f9cdb21..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2304.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2304 - 40 - 1C2304OBO11 1 0.317 0.847 0.506 - 1C2304 OB44 2 -0.155 0.225 0.507 - 1C2304 OB77 3 -0.053 0.400 0.294 - 1C2304OBT88 4 -0.097 0.125 0.294 - 1C2304OBO55 5 0.202 0.848 0.294 - 1C2304OBO66 6 0.164 0.574 0.294 - 1C2304OBT33 7 0.062 0.399 0.506 - 1C2304OBO22 8 0.106 0.673 0.507 - 1C2304OBT34 9 -0.031 0.293 0.730 - 1C2304 OB14 10 0.316 0.988 0.729 - 1C2304OBT43 11 0.229 0.342 0.706 - 1C2304OBT85 12 -0.221 0.057 0.070 - 1C2304OBT78 13 -0.052 0.259 0.071 - 1C2304OBT58 14 0.035 0.008 0.095 - 1C2304 OB67 15 0.040 0.505 0.070 - 1C2304 OB56 16 0.209 0.707 0.071 - 1C2304 OB76 17 0.296 0.457 0.095 - 1C2304 OB12 18 0.229 0.742 0.730 - 1C2304OBT23 19 0.061 0.539 0.729 - 1C2304 OB21 20 0.490 0.790 0.706 - 1C2304 ST1 21 0.336 0.840 0.668 - 1C2304 ST4 22 -0.170 0.238 0.669 - 1C2304 ST7 23 -0.072 0.407 0.132 - 1C2304 FET8 24 -0.082 0.112 0.131 - 1C2304 ST5 25 0.183 0.856 0.132 - 1C2304 ST6 26 0.179 0.561 0.131 - 1C2304 FET3 27 0.081 0.391 0.668 - 1C2304 ST2 28 0.091 0.686 0.669 - 1C2304 HO3 29 0.084 0.120 0.595 - 1C2304 HO4 30 0.181 0.230 0.205 - 1C2304 HO2 31 0.441 0.679 0.205 - 1C2304 HO1 32 0.344 0.568 0.595 - 1C2304 OH3 33 0.101 0.122 0.499 - 1C2304 OH4 34 0.163 0.228 0.301 - 1C2304 OHS2 35 0.424 0.677 0.301 - 1C2304 OHS1 36 0.362 0.570 0.499 - 1C2304 AO4 37 0.260 0.101 0.400 - 1C2304 AO3 38 0.004 0.249 0.400 - 1C2304 MGO1 39 0.265 0.698 0.400 - 1C2304 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2304.itp b/package/ClayCode/data/data/UCS/CD21/C2304.itp deleted file mode 100644 index 6afd1c5a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2304.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2304 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2304 OBO11 1 -1.180792 16.000000 - 2 ob 1 C2304 OB44 2 -1.049992 16.000000 - 3 ob 1 C2304 OB77 3 -1.049992 16.000000 - 4 obts 1 C2304 OBT88 4 -1.168792 16.000000 - 5 obos 1 C2304 OBO55 5 -1.180792 16.000000 - 6 obos 1 C2304 OBO66 6 -1.180792 16.000000 - 7 obts 1 C2304 OBT33 7 -1.168792 16.000000 - 8 obos 1 C2304 OBO22 8 -1.180792 16.000000 - 9 obts 1 C2304 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2304 OB14 10 -1.049992 16.000000 - 11 obts 1 C2304 OBT43 11 -1.168792 16.000000 - 12 obts 1 C2304 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2304 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2304 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2304 OB67 15 -1.049992 16.000000 - 16 ob 1 C2304 OB56 16 -1.049992 16.000000 - 17 ob 1 C2304 OB76 17 -1.049992 16.000000 - 18 ob 1 C2304 OB12 18 -1.049992 16.000000 - 19 obts 1 C2304 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2304 OB21 20 -1.049992 16.000000 - 21 st 1 C2304 ST1 21 2.100000 28.090000 - 22 st 1 C2304 ST4 22 2.100000 28.090000 - 23 st 1 C2304 ST7 23 2.100000 28.090000 - 24 fet 1 C2304 FET8 24 1.575000 55.850000 - 25 st 1 C2304 ST5 25 2.100000 28.090000 - 26 st 1 C2304 ST6 26 2.100000 28.090000 - 27 fet 1 C2304 FET3 27 1.575000 55.850000 - 28 st 1 C2304 ST2 28 2.100000 28.090000 - 29 ho 1 C2304 HO3 29 0.425000 1.008000 - 30 ho 1 C2304 HO4 30 0.425000 1.008000 - 31 ho 1 C2304 HO2 31 0.425000 1.008000 - 32 ho 1 C2304 HO1 32 0.425000 1.008000 - 33 oh 1 C2304 OH3 33 -0.949990 16.000000 - 34 oh 1 C2304 OH4 34 -0.949990 16.000000 - 35 ohs 1 C2304 OHS2 35 -1.080790 16.000000 - 36 ohs 1 C2304 OHS1 36 -1.080790 16.000000 - 37 ao 1 C2304 AO4 37 1.575000 26.980000 - 38 ao 1 C2304 AO3 38 1.575000 26.980000 - 39 mgo 1 C2304 MGO1 39 1.360000 24.310000 - 40 ao 1 C2304 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2305.gro b/package/ClayCode/data/data/UCS/CD21/C2305.gro deleted file mode 100644 index e98b3f7a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2305.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2305 - 40 - 1C2305 OB11 1 0.317 0.847 0.506 - 1C2305 OB44 2 -0.155 0.225 0.507 - 1C2305 OB77 3 -0.053 0.400 0.294 - 1C2305 OB88 4 -0.097 0.125 0.294 - 1C2305 OB55 5 0.202 0.848 0.294 - 1C2305OBT66 6 0.164 0.574 0.294 - 1C2305OBT33 7 0.062 0.399 0.506 - 1C2305 OB22 8 0.106 0.673 0.507 - 1C2305OBT34 9 -0.031 0.293 0.730 - 1C2305 OB14 10 0.316 0.988 0.729 - 1C2305OBT43 11 0.229 0.342 0.706 - 1C2305 OB85 12 -0.221 0.057 0.070 - 1C2305 OB78 13 -0.052 0.259 0.071 - 1C2305 OB58 14 0.035 0.008 0.095 - 1C2305OBT67 15 0.040 0.505 0.070 - 1C2305OBT56 16 0.209 0.707 0.071 - 1C2305OBT76 17 0.296 0.457 0.095 - 1C2305 OB12 18 0.229 0.742 0.730 - 1C2305OBT23 19 0.061 0.539 0.729 - 1C2305 OB21 20 0.490 0.790 0.706 - 1C2305 ST1 21 0.336 0.840 0.668 - 1C2305 ST4 22 -0.170 0.238 0.669 - 1C2305 ST7 23 -0.072 0.407 0.132 - 1C2305 ST8 24 -0.082 0.112 0.131 - 1C2305 ST5 25 0.183 0.856 0.132 - 1C2305 FET6 26 0.179 0.561 0.131 - 1C2305 FET3 27 0.081 0.391 0.668 - 1C2305 ST2 28 0.091 0.686 0.669 - 1C2305 HO3 29 0.084 0.120 0.595 - 1C2305 HO4 30 0.181 0.230 0.205 - 1C2305 HO2 31 0.441 0.679 0.205 - 1C2305 HO1 32 0.344 0.568 0.595 - 1C2305 OH3 33 0.101 0.122 0.499 - 1C2305 OH4 34 0.163 0.228 0.301 - 1C2305 OH2 35 0.424 0.677 0.301 - 1C2305 OH1 36 0.362 0.570 0.499 - 1C2305 AO4 37 0.260 0.101 0.400 - 1C2305 FEO3 38 0.004 0.249 0.400 - 1C2305 AO1 39 0.265 0.698 0.400 - 1C2305 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2305.itp b/package/ClayCode/data/data/UCS/CD21/C2305.itp deleted file mode 100644 index b7031548..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2305.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2305 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2305 OB11 1 -1.049983 16.000000 - 2 ob 1 C2305 OB44 2 -1.049983 16.000000 - 3 ob 1 C2305 OB77 3 -1.049983 16.000000 - 4 ob 1 C2305 OB88 4 -1.049983 16.000000 - 5 ob 1 C2305 OB55 5 -1.049983 16.000000 - 6 obts 1 C2305 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2305 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2305 OB22 8 -1.049983 16.000000 - 9 obts 1 C2305 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2305 OB14 10 -1.049983 16.000000 - 11 obts 1 C2305 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2305 OB85 12 -1.049983 16.000000 - 13 ob 1 C2305 OB78 13 -1.049983 16.000000 - 14 ob 1 C2305 OB58 14 -1.049983 16.000000 - 15 obts 1 C2305 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2305 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2305 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2305 OB12 18 -1.049983 16.000000 - 19 obts 1 C2305 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2305 OB21 20 -1.049983 16.000000 - 21 st 1 C2305 ST1 21 2.100000 28.090000 - 22 st 1 C2305 ST4 22 2.100000 28.090000 - 23 st 1 C2305 ST7 23 2.100000 28.090000 - 24 st 1 C2305 ST8 24 2.100000 28.090000 - 25 st 1 C2305 ST5 25 2.100000 28.090000 - 26 fet 1 C2305 FET6 26 1.575000 55.850000 - 27 fet 1 C2305 FET3 27 1.575000 55.850000 - 28 st 1 C2305 ST2 28 2.100000 28.090000 - 29 ho 1 C2305 HO3 29 0.425000 1.008000 - 30 ho 1 C2305 HO4 30 0.425000 1.008000 - 31 ho 1 C2305 HO2 31 0.425000 1.008000 - 32 ho 1 C2305 HO1 32 0.425000 1.008000 - 33 oh 1 C2305 OH3 33 -0.949985 16.000000 - 34 oh 1 C2305 OH4 34 -0.949985 16.000000 - 35 oh 1 C2305 OH2 35 -0.949985 16.000000 - 36 oh 1 C2305 OH1 36 -0.949985 16.000000 - 37 ao 1 C2305 AO4 37 1.575000 26.980000 - 38 feo 1 C2305 FEO3 38 1.575000 55.850000 - 39 ao 1 C2305 AO1 39 1.575000 26.980000 - 40 ao 1 C2305 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2306.gro b/package/ClayCode/data/data/UCS/CD21/C2306.gro deleted file mode 100644 index f1f0f945..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2306.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2306 - 40 - 1C2306 OB11 1 0.317 0.847 0.506 - 1C2306 OB44 2 -0.155 0.225 0.507 - 1C2306 OB77 3 -0.053 0.400 0.294 - 1C2306 OB88 4 -0.097 0.125 0.294 - 1C2306 OB55 5 0.202 0.848 0.294 - 1C2306OBT66 6 0.164 0.574 0.294 - 1C2306OBT33 7 0.062 0.399 0.506 - 1C2306 OB22 8 0.106 0.673 0.507 - 1C2306OBT34 9 -0.031 0.293 0.730 - 1C2306 OB14 10 0.316 0.988 0.729 - 1C2306OBT43 11 0.229 0.342 0.706 - 1C2306 OB85 12 -0.221 0.057 0.070 - 1C2306 OB78 13 -0.052 0.259 0.071 - 1C2306 OB58 14 0.035 0.008 0.095 - 1C2306OBT67 15 0.040 0.505 0.070 - 1C2306OBT56 16 0.209 0.707 0.071 - 1C2306OBT76 17 0.296 0.457 0.095 - 1C2306 OB12 18 0.229 0.742 0.730 - 1C2306OBT23 19 0.061 0.539 0.729 - 1C2306 OB21 20 0.490 0.790 0.706 - 1C2306 ST1 21 0.336 0.840 0.668 - 1C2306 ST4 22 -0.170 0.238 0.669 - 1C2306 ST7 23 -0.072 0.407 0.132 - 1C2306 ST8 24 -0.082 0.112 0.131 - 1C2306 ST5 25 0.183 0.856 0.132 - 1C2306 FET6 26 0.179 0.561 0.131 - 1C2306 FET3 27 0.081 0.391 0.668 - 1C2306 ST2 28 0.091 0.686 0.669 - 1C2306 HO3 29 0.084 0.120 0.595 - 1C2306 HO4 30 0.181 0.230 0.205 - 1C2306 HO2 31 0.441 0.679 0.205 - 1C2306 HO1 32 0.344 0.568 0.595 - 1C2306 OH3 33 0.101 0.122 0.499 - 1C2306 OH4 34 0.163 0.228 0.301 - 1C2306 OH2 35 0.424 0.677 0.301 - 1C2306 OH1 36 0.362 0.570 0.499 - 1C2306 AO4 37 0.260 0.101 0.400 - 1C2306 AO3 38 0.004 0.249 0.400 - 1C2306 FEO1 39 0.265 0.698 0.400 - 1C2306 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2306.itp b/package/ClayCode/data/data/UCS/CD21/C2306.itp deleted file mode 100644 index c4497eda..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2306.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2306 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2306 OB11 1 -1.049983 16.000000 - 2 ob 1 C2306 OB44 2 -1.049983 16.000000 - 3 ob 1 C2306 OB77 3 -1.049983 16.000000 - 4 ob 1 C2306 OB88 4 -1.049983 16.000000 - 5 ob 1 C2306 OB55 5 -1.049983 16.000000 - 6 obts 1 C2306 OBT66 6 -1.168783 16.000000 - 7 obts 1 C2306 OBT33 7 -1.168783 16.000000 - 8 ob 1 C2306 OB22 8 -1.049983 16.000000 - 9 obts 1 C2306 OBT34 9 -1.168783 16.000000 - 10 ob 1 C2306 OB14 10 -1.049983 16.000000 - 11 obts 1 C2306 OBT43 11 -1.168783 16.000000 - 12 ob 1 C2306 OB85 12 -1.049983 16.000000 - 13 ob 1 C2306 OB78 13 -1.049983 16.000000 - 14 ob 1 C2306 OB58 14 -1.049983 16.000000 - 15 obts 1 C2306 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2306 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2306 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2306 OB12 18 -1.049983 16.000000 - 19 obts 1 C2306 OBT23 19 -1.168783 16.000000 - 20 ob 1 C2306 OB21 20 -1.049983 16.000000 - 21 st 1 C2306 ST1 21 2.100000 28.090000 - 22 st 1 C2306 ST4 22 2.100000 28.090000 - 23 st 1 C2306 ST7 23 2.100000 28.090000 - 24 st 1 C2306 ST8 24 2.100000 28.090000 - 25 st 1 C2306 ST5 25 2.100000 28.090000 - 26 fet 1 C2306 FET6 26 1.575000 55.850000 - 27 fet 1 C2306 FET3 27 1.575000 55.850000 - 28 st 1 C2306 ST2 28 2.100000 28.090000 - 29 ho 1 C2306 HO3 29 0.425000 1.008000 - 30 ho 1 C2306 HO4 30 0.425000 1.008000 - 31 ho 1 C2306 HO2 31 0.425000 1.008000 - 32 ho 1 C2306 HO1 32 0.425000 1.008000 - 33 oh 1 C2306 OH3 33 -0.949985 16.000000 - 34 oh 1 C2306 OH4 34 -0.949985 16.000000 - 35 oh 1 C2306 OH2 35 -0.949985 16.000000 - 36 oh 1 C2306 OH1 36 -0.949985 16.000000 - 37 ao 1 C2306 AO4 37 1.575000 26.980000 - 38 ao 1 C2306 AO3 38 1.575000 26.980000 - 39 feo 1 C2306 FEO1 39 1.575000 55.850000 - 40 ao 1 C2306 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2307.gro b/package/ClayCode/data/data/UCS/CD21/C2307.gro deleted file mode 100644 index 556db717..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2307.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2307 - 40 - 1C2307 OB11 1 0.317 0.847 0.506 - 1C2307OBO44 2 -0.155 0.225 0.507 - 1C2307OBO77 3 -0.053 0.400 0.294 - 1C2307OBO88 4 -0.097 0.125 0.294 - 1C2307 OB55 5 0.202 0.848 0.294 - 1C2307OBT66 6 0.164 0.574 0.294 - 1C2307OBT33 7 0.062 0.399 0.506 - 1C2307 OB22 8 0.106 0.673 0.507 - 1C2307OBT34 9 -0.031 0.293 0.730 - 1C2307 OB14 10 0.316 0.988 0.729 - 1C2307OBT43 11 0.229 0.342 0.706 - 1C2307 OB85 12 -0.221 0.057 0.070 - 1C2307 OB78 13 -0.052 0.259 0.071 - 1C2307 OB58 14 0.035 0.008 0.095 - 1C2307OBT67 15 0.040 0.505 0.070 - 1C2307OBT56 16 0.209 0.707 0.071 - 1C2307OBT76 17 0.296 0.457 0.095 - 1C2307 OB12 18 0.229 0.742 0.730 - 1C2307OBT23 19 0.061 0.539 0.729 - 1C2307 OB21 20 0.490 0.790 0.706 - 1C2307 ST1 21 0.336 0.840 0.668 - 1C2307 ST4 22 -0.170 0.238 0.669 - 1C2307 ST7 23 -0.072 0.407 0.132 - 1C2307 ST8 24 -0.082 0.112 0.131 - 1C2307 ST5 25 0.183 0.856 0.132 - 1C2307 FET6 26 0.179 0.561 0.131 - 1C2307 FET3 27 0.081 0.391 0.668 - 1C2307 ST2 28 0.091 0.686 0.669 - 1C2307 HO3 29 0.084 0.120 0.595 - 1C2307 HO4 30 0.181 0.230 0.205 - 1C2307 HO2 31 0.441 0.679 0.205 - 1C2307 HO1 32 0.344 0.568 0.595 - 1C2307 OHS3 33 0.101 0.122 0.499 - 1C2307 OHS4 34 0.163 0.228 0.301 - 1C2307 OH2 35 0.424 0.677 0.301 - 1C2307 OH1 36 0.362 0.570 0.499 - 1C2307 AO4 37 0.260 0.101 0.400 - 1C2307 FE23 38 0.004 0.249 0.400 - 1C2307 AO1 39 0.265 0.698 0.400 - 1C2307 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2307.itp b/package/ClayCode/data/data/UCS/CD21/C2307.itp deleted file mode 100644 index febbf8fa..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2307.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2307 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2307 OB11 1 -1.055442 16.000000 - 2 obos 1 C2307 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2307 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2307 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2307 OB55 5 -1.055442 16.000000 - 6 obts 1 C2307 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2307 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2307 OB22 8 -1.055442 16.000000 - 9 obts 1 C2307 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2307 OB14 10 -1.055442 16.000000 - 11 obts 1 C2307 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2307 OB85 12 -1.055442 16.000000 - 13 ob 1 C2307 OB78 13 -1.055442 16.000000 - 14 ob 1 C2307 OB58 14 -1.055442 16.000000 - 15 obts 1 C2307 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2307 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2307 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2307 OB12 18 -1.055442 16.000000 - 19 obts 1 C2307 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2307 OB21 20 -1.055442 16.000000 - 21 st 1 C2307 ST1 21 2.100000 28.090000 - 22 st 1 C2307 ST4 22 2.100000 28.090000 - 23 st 1 C2307 ST7 23 2.100000 28.090000 - 24 st 1 C2307 ST8 24 2.100000 28.090000 - 25 st 1 C2307 ST5 25 2.100000 28.090000 - 26 fet 1 C2307 FET6 26 1.575000 55.850000 - 27 fet 1 C2307 FET3 27 1.575000 55.850000 - 28 st 1 C2307 ST2 28 2.100000 28.090000 - 29 ho 1 C2307 HO3 29 0.425000 1.008000 - 30 ho 1 C2307 HO4 30 0.425000 1.008000 - 31 ho 1 C2307 HO2 31 0.425000 1.008000 - 32 ho 1 C2307 HO1 32 0.425000 1.008000 - 33 ohs 1 C2307 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2307 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2307 OH2 35 -0.955440 16.000000 - 36 oh 1 C2307 OH1 36 -0.955440 16.000000 - 37 ao 1 C2307 AO4 37 1.575000 26.980000 - 38 fe2 1 C2307 FE23 38 1.360000 55.850000 - 39 ao 1 C2307 AO1 39 1.575000 26.980000 - 40 ao 1 C2307 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2308.gro b/package/ClayCode/data/data/UCS/CD21/C2308.gro deleted file mode 100644 index 9e52208d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2308.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2308 - 40 - 1C2308OBO11 1 0.317 0.847 0.506 - 1C2308 OB44 2 -0.155 0.225 0.507 - 1C2308 OB77 3 -0.053 0.400 0.294 - 1C2308 OB88 4 -0.097 0.125 0.294 - 1C2308OBO55 5 0.202 0.848 0.294 - 1C2308OBT66 6 0.164 0.574 0.294 - 1C2308OBT33 7 0.062 0.399 0.506 - 1C2308OBO22 8 0.106 0.673 0.507 - 1C2308OBT34 9 -0.031 0.293 0.730 - 1C2308 OB14 10 0.316 0.988 0.729 - 1C2308OBT43 11 0.229 0.342 0.706 - 1C2308 OB85 12 -0.221 0.057 0.070 - 1C2308 OB78 13 -0.052 0.259 0.071 - 1C2308 OB58 14 0.035 0.008 0.095 - 1C2308OBT67 15 0.040 0.505 0.070 - 1C2308OBT56 16 0.209 0.707 0.071 - 1C2308OBT76 17 0.296 0.457 0.095 - 1C2308 OB12 18 0.229 0.742 0.730 - 1C2308OBT23 19 0.061 0.539 0.729 - 1C2308 OB21 20 0.490 0.790 0.706 - 1C2308 ST1 21 0.336 0.840 0.668 - 1C2308 ST4 22 -0.170 0.238 0.669 - 1C2308 ST7 23 -0.072 0.407 0.132 - 1C2308 ST8 24 -0.082 0.112 0.131 - 1C2308 ST5 25 0.183 0.856 0.132 - 1C2308 FET6 26 0.179 0.561 0.131 - 1C2308 FET3 27 0.081 0.391 0.668 - 1C2308 ST2 28 0.091 0.686 0.669 - 1C2308 HO3 29 0.084 0.120 0.595 - 1C2308 HO4 30 0.181 0.230 0.205 - 1C2308 HO2 31 0.441 0.679 0.205 - 1C2308 HO1 32 0.344 0.568 0.595 - 1C2308 OH3 33 0.101 0.122 0.499 - 1C2308 OH4 34 0.163 0.228 0.301 - 1C2308 OHS2 35 0.424 0.677 0.301 - 1C2308 OHS1 36 0.362 0.570 0.499 - 1C2308 AO4 37 0.260 0.101 0.400 - 1C2308 AO3 38 0.004 0.249 0.400 - 1C2308 FE21 39 0.265 0.698 0.400 - 1C2308 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2308.itp b/package/ClayCode/data/data/UCS/CD21/C2308.itp deleted file mode 100644 index 71f53290..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2308.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2308 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2308 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2308 OB44 2 -1.055442 16.000000 - 3 ob 1 C2308 OB77 3 -1.055442 16.000000 - 4 ob 1 C2308 OB88 4 -1.055442 16.000000 - 5 obos 1 C2308 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2308 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2308 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2308 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2308 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2308 OB14 10 -1.055442 16.000000 - 11 obts 1 C2308 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2308 OB85 12 -1.055442 16.000000 - 13 ob 1 C2308 OB78 13 -1.055442 16.000000 - 14 ob 1 C2308 OB58 14 -1.055442 16.000000 - 15 obts 1 C2308 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2308 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2308 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2308 OB12 18 -1.055442 16.000000 - 19 obts 1 C2308 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2308 OB21 20 -1.055442 16.000000 - 21 st 1 C2308 ST1 21 2.100000 28.090000 - 22 st 1 C2308 ST4 22 2.100000 28.090000 - 23 st 1 C2308 ST7 23 2.100000 28.090000 - 24 st 1 C2308 ST8 24 2.100000 28.090000 - 25 st 1 C2308 ST5 25 2.100000 28.090000 - 26 fet 1 C2308 FET6 26 1.575000 55.850000 - 27 fet 1 C2308 FET3 27 1.575000 55.850000 - 28 st 1 C2308 ST2 28 2.100000 28.090000 - 29 ho 1 C2308 HO3 29 0.425000 1.008000 - 30 ho 1 C2308 HO4 30 0.425000 1.008000 - 31 ho 1 C2308 HO2 31 0.425000 1.008000 - 32 ho 1 C2308 HO1 32 0.425000 1.008000 - 33 oh 1 C2308 OH3 33 -0.955440 16.000000 - 34 oh 1 C2308 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2308 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2308 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2308 AO4 37 1.575000 26.980000 - 38 ao 1 C2308 AO3 38 1.575000 26.980000 - 39 fe2 1 C2308 FE21 39 1.360000 55.850000 - 40 ao 1 C2308 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2309.gro b/package/ClayCode/data/data/UCS/CD21/C2309.gro deleted file mode 100644 index e220839d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2309.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2309 - 40 - 1C2309 OB11 1 0.317 0.847 0.506 - 1C2309OBO44 2 -0.155 0.225 0.507 - 1C2309OBO77 3 -0.053 0.400 0.294 - 1C2309OBO88 4 -0.097 0.125 0.294 - 1C2309 OB55 5 0.202 0.848 0.294 - 1C2309OBT66 6 0.164 0.574 0.294 - 1C2309OBT33 7 0.062 0.399 0.506 - 1C2309 OB22 8 0.106 0.673 0.507 - 1C2309OBT34 9 -0.031 0.293 0.730 - 1C2309 OB14 10 0.316 0.988 0.729 - 1C2309OBT43 11 0.229 0.342 0.706 - 1C2309 OB85 12 -0.221 0.057 0.070 - 1C2309 OB78 13 -0.052 0.259 0.071 - 1C2309 OB58 14 0.035 0.008 0.095 - 1C2309OBT67 15 0.040 0.505 0.070 - 1C2309OBT56 16 0.209 0.707 0.071 - 1C2309OBT76 17 0.296 0.457 0.095 - 1C2309 OB12 18 0.229 0.742 0.730 - 1C2309OBT23 19 0.061 0.539 0.729 - 1C2309 OB21 20 0.490 0.790 0.706 - 1C2309 ST1 21 0.336 0.840 0.668 - 1C2309 ST4 22 -0.170 0.238 0.669 - 1C2309 ST7 23 -0.072 0.407 0.132 - 1C2309 ST8 24 -0.082 0.112 0.131 - 1C2309 ST5 25 0.183 0.856 0.132 - 1C2309 FET6 26 0.179 0.561 0.131 - 1C2309 FET3 27 0.081 0.391 0.668 - 1C2309 ST2 28 0.091 0.686 0.669 - 1C2309 HO3 29 0.084 0.120 0.595 - 1C2309 HO4 30 0.181 0.230 0.205 - 1C2309 HO2 31 0.441 0.679 0.205 - 1C2309 HO1 32 0.344 0.568 0.595 - 1C2309 OHS3 33 0.101 0.122 0.499 - 1C2309 OHS4 34 0.163 0.228 0.301 - 1C2309 OH2 35 0.424 0.677 0.301 - 1C2309 OH1 36 0.362 0.570 0.499 - 1C2309 AO4 37 0.260 0.101 0.400 - 1C2309 MGO3 38 0.004 0.249 0.400 - 1C2309 AO1 39 0.265 0.698 0.400 - 1C2309 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2309.itp b/package/ClayCode/data/data/UCS/CD21/C2309.itp deleted file mode 100644 index 68131bc8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2309.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2309 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2309 OB11 1 -1.055442 16.000000 - 2 obos 1 C2309 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2309 OBO77 3 -1.186242 16.000000 - 4 obos 1 C2309 OBO88 4 -1.186242 16.000000 - 5 ob 1 C2309 OB55 5 -1.055442 16.000000 - 6 obts 1 C2309 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2309 OBT33 7 -1.174242 16.000000 - 8 ob 1 C2309 OB22 8 -1.055442 16.000000 - 9 obts 1 C2309 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2309 OB14 10 -1.055442 16.000000 - 11 obts 1 C2309 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2309 OB85 12 -1.055442 16.000000 - 13 ob 1 C2309 OB78 13 -1.055442 16.000000 - 14 ob 1 C2309 OB58 14 -1.055442 16.000000 - 15 obts 1 C2309 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2309 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2309 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2309 OB12 18 -1.055442 16.000000 - 19 obts 1 C2309 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2309 OB21 20 -1.055442 16.000000 - 21 st 1 C2309 ST1 21 2.100000 28.090000 - 22 st 1 C2309 ST4 22 2.100000 28.090000 - 23 st 1 C2309 ST7 23 2.100000 28.090000 - 24 st 1 C2309 ST8 24 2.100000 28.090000 - 25 st 1 C2309 ST5 25 2.100000 28.090000 - 26 fet 1 C2309 FET6 26 1.575000 55.850000 - 27 fet 1 C2309 FET3 27 1.575000 55.850000 - 28 st 1 C2309 ST2 28 2.100000 28.090000 - 29 ho 1 C2309 HO3 29 0.425000 1.008000 - 30 ho 1 C2309 HO4 30 0.425000 1.008000 - 31 ho 1 C2309 HO2 31 0.425000 1.008000 - 32 ho 1 C2309 HO1 32 0.425000 1.008000 - 33 ohs 1 C2309 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2309 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2309 OH2 35 -0.955440 16.000000 - 36 oh 1 C2309 OH1 36 -0.955440 16.000000 - 37 ao 1 C2309 AO4 37 1.575000 26.980000 - 38 mgo 1 C2309 MGO3 38 1.360000 24.310000 - 39 ao 1 C2309 AO1 39 1.575000 26.980000 - 40 ao 1 C2309 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2310.gro b/package/ClayCode/data/data/UCS/CD21/C2310.gro deleted file mode 100644 index 599a51c2..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2310.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2310 - 40 - 1C2310OBO11 1 0.317 0.847 0.506 - 1C2310 OB44 2 -0.155 0.225 0.507 - 1C2310 OB77 3 -0.053 0.400 0.294 - 1C2310 OB88 4 -0.097 0.125 0.294 - 1C2310OBO55 5 0.202 0.848 0.294 - 1C2310OBT66 6 0.164 0.574 0.294 - 1C2310OBT33 7 0.062 0.399 0.506 - 1C2310OBO22 8 0.106 0.673 0.507 - 1C2310OBT34 9 -0.031 0.293 0.730 - 1C2310 OB14 10 0.316 0.988 0.729 - 1C2310OBT43 11 0.229 0.342 0.706 - 1C2310 OB85 12 -0.221 0.057 0.070 - 1C2310 OB78 13 -0.052 0.259 0.071 - 1C2310 OB58 14 0.035 0.008 0.095 - 1C2310OBT67 15 0.040 0.505 0.070 - 1C2310OBT56 16 0.209 0.707 0.071 - 1C2310OBT76 17 0.296 0.457 0.095 - 1C2310 OB12 18 0.229 0.742 0.730 - 1C2310OBT23 19 0.061 0.539 0.729 - 1C2310 OB21 20 0.490 0.790 0.706 - 1C2310 ST1 21 0.336 0.840 0.668 - 1C2310 ST4 22 -0.170 0.238 0.669 - 1C2310 ST7 23 -0.072 0.407 0.132 - 1C2310 ST8 24 -0.082 0.112 0.131 - 1C2310 ST5 25 0.183 0.856 0.132 - 1C2310 FET6 26 0.179 0.561 0.131 - 1C2310 FET3 27 0.081 0.391 0.668 - 1C2310 ST2 28 0.091 0.686 0.669 - 1C2310 HO3 29 0.084 0.120 0.595 - 1C2310 HO4 30 0.181 0.230 0.205 - 1C2310 HO2 31 0.441 0.679 0.205 - 1C2310 HO1 32 0.344 0.568 0.595 - 1C2310 OH3 33 0.101 0.122 0.499 - 1C2310 OH4 34 0.163 0.228 0.301 - 1C2310 OHS2 35 0.424 0.677 0.301 - 1C2310 OHS1 36 0.362 0.570 0.499 - 1C2310 AO4 37 0.260 0.101 0.400 - 1C2310 AO3 38 0.004 0.249 0.400 - 1C2310 MGO1 39 0.265 0.698 0.400 - 1C2310 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2310.itp b/package/ClayCode/data/data/UCS/CD21/C2310.itp deleted file mode 100644 index 29e3a94d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2310.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2310 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2310 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2310 OB44 2 -1.055442 16.000000 - 3 ob 1 C2310 OB77 3 -1.055442 16.000000 - 4 ob 1 C2310 OB88 4 -1.055442 16.000000 - 5 obos 1 C2310 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2310 OBT66 6 -1.174242 16.000000 - 7 obts 1 C2310 OBT33 7 -1.174242 16.000000 - 8 obos 1 C2310 OBO22 8 -1.186242 16.000000 - 9 obts 1 C2310 OBT34 9 -1.174242 16.000000 - 10 ob 1 C2310 OB14 10 -1.055442 16.000000 - 11 obts 1 C2310 OBT43 11 -1.174242 16.000000 - 12 ob 1 C2310 OB85 12 -1.055442 16.000000 - 13 ob 1 C2310 OB78 13 -1.055442 16.000000 - 14 ob 1 C2310 OB58 14 -1.055442 16.000000 - 15 obts 1 C2310 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2310 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2310 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2310 OB12 18 -1.055442 16.000000 - 19 obts 1 C2310 OBT23 19 -1.174242 16.000000 - 20 ob 1 C2310 OB21 20 -1.055442 16.000000 - 21 st 1 C2310 ST1 21 2.100000 28.090000 - 22 st 1 C2310 ST4 22 2.100000 28.090000 - 23 st 1 C2310 ST7 23 2.100000 28.090000 - 24 st 1 C2310 ST8 24 2.100000 28.090000 - 25 st 1 C2310 ST5 25 2.100000 28.090000 - 26 fet 1 C2310 FET6 26 1.575000 55.850000 - 27 fet 1 C2310 FET3 27 1.575000 55.850000 - 28 st 1 C2310 ST2 28 2.100000 28.090000 - 29 ho 1 C2310 HO3 29 0.425000 1.008000 - 30 ho 1 C2310 HO4 30 0.425000 1.008000 - 31 ho 1 C2310 HO2 31 0.425000 1.008000 - 32 ho 1 C2310 HO1 32 0.425000 1.008000 - 33 oh 1 C2310 OH3 33 -0.955440 16.000000 - 34 oh 1 C2310 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2310 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2310 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2310 AO4 37 1.575000 26.980000 - 38 ao 1 C2310 AO3 38 1.575000 26.980000 - 39 mgo 1 C2310 MGO1 39 1.360000 24.310000 - 40 ao 1 C2310 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2311.gro b/package/ClayCode/data/data/UCS/CD21/C2311.gro deleted file mode 100644 index 12ac03b6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2311.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2311 - 40 - 1C2311 OB11 1 0.317 0.847 0.506 - 1C2311 OB44 2 -0.155 0.225 0.507 - 1C2311 OB77 3 -0.053 0.400 0.294 - 1C2311 OB88 4 -0.097 0.125 0.294 - 1C2311 OB55 5 0.202 0.848 0.294 - 1C2311 OB66 6 0.164 0.574 0.294 - 1C2311OBT33 7 0.062 0.399 0.506 - 1C2311 OB22 8 0.106 0.673 0.507 - 1C2311OBT34 9 -0.031 0.293 0.730 - 1C2311 OB14 10 0.316 0.988 0.729 - 1C2311OBT43 11 0.229 0.342 0.706 - 1C2311 OB85 12 -0.221 0.057 0.070 - 1C2311 OB78 13 -0.052 0.259 0.071 - 1C2311 OB58 14 0.035 0.008 0.095 - 1C2311 OB67 15 0.040 0.505 0.070 - 1C2311 OB56 16 0.209 0.707 0.071 - 1C2311 OB76 17 0.296 0.457 0.095 - 1C2311 OB12 18 0.229 0.742 0.730 - 1C2311OBT23 19 0.061 0.539 0.729 - 1C2311 OB21 20 0.490 0.790 0.706 - 1C2311 ST1 21 0.336 0.840 0.668 - 1C2311 ST4 22 -0.170 0.238 0.669 - 1C2311 ST7 23 -0.072 0.407 0.132 - 1C2311 ST8 24 -0.082 0.112 0.131 - 1C2311 ST5 25 0.183 0.856 0.132 - 1C2311 ST6 26 0.179 0.561 0.131 - 1C2311 FET3 27 0.081 0.391 0.668 - 1C2311 ST2 28 0.091 0.686 0.669 - 1C2311 HO3 29 0.084 0.120 0.595 - 1C2311 HO4 30 0.181 0.230 0.205 - 1C2311 HO2 31 0.441 0.679 0.205 - 1C2311 HO1 32 0.344 0.568 0.595 - 1C2311 OH3 33 0.101 0.122 0.499 - 1C2311 OH4 34 0.163 0.228 0.301 - 1C2311 OH2 35 0.424 0.677 0.301 - 1C2311 OH1 36 0.362 0.570 0.499 - 1C2311 AO4 37 0.260 0.101 0.400 - 1C2311 FEO3 38 0.004 0.249 0.400 - 1C2311 FEO1 39 0.265 0.698 0.400 - 1C2311 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2311.itp b/package/ClayCode/data/data/UCS/CD21/C2311.itp deleted file mode 100644 index 123950b1..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2311.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2311 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2311 OB11 1 -1.049992 16.000000 - 2 ob 1 C2311 OB44 2 -1.049992 16.000000 - 3 ob 1 C2311 OB77 3 -1.049992 16.000000 - 4 ob 1 C2311 OB88 4 -1.049992 16.000000 - 5 ob 1 C2311 OB55 5 -1.049992 16.000000 - 6 ob 1 C2311 OB66 6 -1.049992 16.000000 - 7 obts 1 C2311 OBT33 7 -1.168792 16.000000 - 8 ob 1 C2311 OB22 8 -1.049992 16.000000 - 9 obts 1 C2311 OBT34 9 -1.168792 16.000000 - 10 ob 1 C2311 OB14 10 -1.049992 16.000000 - 11 obts 1 C2311 OBT43 11 -1.168792 16.000000 - 12 ob 1 C2311 OB85 12 -1.049992 16.000000 - 13 ob 1 C2311 OB78 13 -1.049992 16.000000 - 14 ob 1 C2311 OB58 14 -1.049992 16.000000 - 15 ob 1 C2311 OB67 15 -1.049992 16.000000 - 16 ob 1 C2311 OB56 16 -1.049992 16.000000 - 17 ob 1 C2311 OB76 17 -1.049992 16.000000 - 18 ob 1 C2311 OB12 18 -1.049992 16.000000 - 19 obts 1 C2311 OBT23 19 -1.168792 16.000000 - 20 ob 1 C2311 OB21 20 -1.049992 16.000000 - 21 st 1 C2311 ST1 21 2.100000 28.090000 - 22 st 1 C2311 ST4 22 2.100000 28.090000 - 23 st 1 C2311 ST7 23 2.100000 28.090000 - 24 st 1 C2311 ST8 24 2.100000 28.090000 - 25 st 1 C2311 ST5 25 2.100000 28.090000 - 26 st 1 C2311 ST6 26 2.100000 28.090000 - 27 fet 1 C2311 FET3 27 1.575000 55.850000 - 28 st 1 C2311 ST2 28 2.100000 28.090000 - 29 ho 1 C2311 HO3 29 0.425000 1.008000 - 30 ho 1 C2311 HO4 30 0.425000 1.008000 - 31 ho 1 C2311 HO2 31 0.425000 1.008000 - 32 ho 1 C2311 HO1 32 0.425000 1.008000 - 33 oh 1 C2311 OH3 33 -0.949990 16.000000 - 34 oh 1 C2311 OH4 34 -0.949990 16.000000 - 35 oh 1 C2311 OH2 35 -0.949990 16.000000 - 36 oh 1 C2311 OH1 36 -0.949990 16.000000 - 37 ao 1 C2311 AO4 37 1.575000 26.980000 - 38 feo 1 C2311 FEO3 38 1.575000 55.850000 - 39 feo 1 C2311 FEO1 39 1.575000 55.850000 - 40 ao 1 C2311 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2312.gro b/package/ClayCode/data/data/UCS/CD21/C2312.gro deleted file mode 100644 index 05dd3054..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2312.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2312 - 40 - 1C2312OBO11 1 0.317 0.847 0.506 - 1C2312 OB44 2 -0.155 0.225 0.507 - 1C2312 OB77 3 -0.053 0.400 0.294 - 1C2312 OB88 4 -0.097 0.125 0.294 - 1C2312OBO55 5 0.202 0.848 0.294 - 1C2312OBO66 6 0.164 0.574 0.294 - 1C2312OBT33 7 0.062 0.399 0.506 - 1C2312OBO22 8 0.106 0.673 0.507 - 1C2312OBT34 9 -0.031 0.293 0.730 - 1C2312 OB14 10 0.316 0.988 0.729 - 1C2312OBT43 11 0.229 0.342 0.706 - 1C2312 OB85 12 -0.221 0.057 0.070 - 1C2312 OB78 13 -0.052 0.259 0.071 - 1C2312 OB58 14 0.035 0.008 0.095 - 1C2312 OB67 15 0.040 0.505 0.070 - 1C2312 OB56 16 0.209 0.707 0.071 - 1C2312 OB76 17 0.296 0.457 0.095 - 1C2312 OB12 18 0.229 0.742 0.730 - 1C2312OBT23 19 0.061 0.539 0.729 - 1C2312 OB21 20 0.490 0.790 0.706 - 1C2312 ST1 21 0.336 0.840 0.668 - 1C2312 ST4 22 -0.170 0.238 0.669 - 1C2312 ST7 23 -0.072 0.407 0.132 - 1C2312 ST8 24 -0.082 0.112 0.131 - 1C2312 ST5 25 0.183 0.856 0.132 - 1C2312 ST6 26 0.179 0.561 0.131 - 1C2312 FET3 27 0.081 0.391 0.668 - 1C2312 ST2 28 0.091 0.686 0.669 - 1C2312 HO3 29 0.084 0.120 0.595 - 1C2312 HO4 30 0.181 0.230 0.205 - 1C2312 HO2 31 0.441 0.679 0.205 - 1C2312 HO1 32 0.344 0.568 0.595 - 1C2312 OH3 33 0.101 0.122 0.499 - 1C2312 OH4 34 0.163 0.228 0.301 - 1C2312 OHS2 35 0.424 0.677 0.301 - 1C2312 OHS1 36 0.362 0.570 0.499 - 1C2312 AO4 37 0.260 0.101 0.400 - 1C2312 FEO3 38 0.004 0.249 0.400 - 1C2312 FE21 39 0.265 0.698 0.400 - 1C2312 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2312.itp b/package/ClayCode/data/data/UCS/CD21/C2312.itp deleted file mode 100644 index 776397a5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2312.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2312 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2312 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2312 OB44 2 -1.050000 16.000000 - 3 ob 1 C2312 OB77 3 -1.050000 16.000000 - 4 ob 1 C2312 OB88 4 -1.050000 16.000000 - 5 obos 1 C2312 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2312 OBO66 6 -1.180800 16.000000 - 7 obts 1 C2312 OBT33 7 -1.168800 16.000000 - 8 obos 1 C2312 OBO22 8 -1.180800 16.000000 - 9 obts 1 C2312 OBT34 9 -1.168800 16.000000 - 10 ob 1 C2312 OB14 10 -1.050000 16.000000 - 11 obts 1 C2312 OBT43 11 -1.168800 16.000000 - 12 ob 1 C2312 OB85 12 -1.050000 16.000000 - 13 ob 1 C2312 OB78 13 -1.050000 16.000000 - 14 ob 1 C2312 OB58 14 -1.050000 16.000000 - 15 ob 1 C2312 OB67 15 -1.050000 16.000000 - 16 ob 1 C2312 OB56 16 -1.050000 16.000000 - 17 ob 1 C2312 OB76 17 -1.050000 16.000000 - 18 ob 1 C2312 OB12 18 -1.050000 16.000000 - 19 obts 1 C2312 OBT23 19 -1.168800 16.000000 - 20 ob 1 C2312 OB21 20 -1.050000 16.000000 - 21 st 1 C2312 ST1 21 2.100000 28.090000 - 22 st 1 C2312 ST4 22 2.100000 28.090000 - 23 st 1 C2312 ST7 23 2.100000 28.090000 - 24 st 1 C2312 ST8 24 2.100000 28.090000 - 25 st 1 C2312 ST5 25 2.100000 28.090000 - 26 st 1 C2312 ST6 26 2.100000 28.090000 - 27 fet 1 C2312 FET3 27 1.575000 55.850000 - 28 st 1 C2312 ST2 28 2.100000 28.090000 - 29 ho 1 C2312 HO3 29 0.425000 1.008000 - 30 ho 1 C2312 HO4 30 0.425000 1.008000 - 31 ho 1 C2312 HO2 31 0.425000 1.008000 - 32 ho 1 C2312 HO1 32 0.425000 1.008000 - 33 oh 1 C2312 OH3 33 -0.950000 16.000000 - 34 oh 1 C2312 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2312 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2312 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2312 AO4 37 1.575000 26.980000 - 38 feo 1 C2312 FEO3 38 1.575000 55.850000 - 39 fe2 1 C2312 FE21 39 1.360000 55.850000 - 40 ao 1 C2312 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2313.gro b/package/ClayCode/data/data/UCS/CD21/C2313.gro deleted file mode 100644 index 7ae652ac..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2313.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2313 - 40 - 1C2313OBO11 1 0.317 0.847 0.506 - 1C2313 OB44 2 -0.155 0.225 0.507 - 1C2313 OB77 3 -0.053 0.400 0.294 - 1C2313 OB88 4 -0.097 0.125 0.294 - 1C2313OBO55 5 0.202 0.848 0.294 - 1C2313OBO66 6 0.164 0.574 0.294 - 1C2313OBT33 7 0.062 0.399 0.506 - 1C2313OBO22 8 0.106 0.673 0.507 - 1C2313OBT34 9 -0.031 0.293 0.730 - 1C2313 OB14 10 0.316 0.988 0.729 - 1C2313OBT43 11 0.229 0.342 0.706 - 1C2313 OB85 12 -0.221 0.057 0.070 - 1C2313 OB78 13 -0.052 0.259 0.071 - 1C2313 OB58 14 0.035 0.008 0.095 - 1C2313 OB67 15 0.040 0.505 0.070 - 1C2313 OB56 16 0.209 0.707 0.071 - 1C2313 OB76 17 0.296 0.457 0.095 - 1C2313 OB12 18 0.229 0.742 0.730 - 1C2313OBT23 19 0.061 0.539 0.729 - 1C2313 OB21 20 0.490 0.790 0.706 - 1C2313 ST1 21 0.336 0.840 0.668 - 1C2313 ST4 22 -0.170 0.238 0.669 - 1C2313 ST7 23 -0.072 0.407 0.132 - 1C2313 ST8 24 -0.082 0.112 0.131 - 1C2313 ST5 25 0.183 0.856 0.132 - 1C2313 ST6 26 0.179 0.561 0.131 - 1C2313 FET3 27 0.081 0.391 0.668 - 1C2313 ST2 28 0.091 0.686 0.669 - 1C2313 HO3 29 0.084 0.120 0.595 - 1C2313 HO4 30 0.181 0.230 0.205 - 1C2313 HO2 31 0.441 0.679 0.205 - 1C2313 HO1 32 0.344 0.568 0.595 - 1C2313 OH3 33 0.101 0.122 0.499 - 1C2313 OH4 34 0.163 0.228 0.301 - 1C2313 OHS2 35 0.424 0.677 0.301 - 1C2313 OHS1 36 0.362 0.570 0.499 - 1C2313 AO4 37 0.260 0.101 0.400 - 1C2313 FEO3 38 0.004 0.249 0.400 - 1C2313 MGO1 39 0.265 0.698 0.400 - 1C2313 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2313.itp b/package/ClayCode/data/data/UCS/CD21/C2313.itp deleted file mode 100644 index d30f8a4d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2313.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2313 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2313 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2313 OB44 2 -1.050000 16.000000 - 3 ob 1 C2313 OB77 3 -1.050000 16.000000 - 4 ob 1 C2313 OB88 4 -1.050000 16.000000 - 5 obos 1 C2313 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2313 OBO66 6 -1.180800 16.000000 - 7 obts 1 C2313 OBT33 7 -1.168800 16.000000 - 8 obos 1 C2313 OBO22 8 -1.180800 16.000000 - 9 obts 1 C2313 OBT34 9 -1.168800 16.000000 - 10 ob 1 C2313 OB14 10 -1.050000 16.000000 - 11 obts 1 C2313 OBT43 11 -1.168800 16.000000 - 12 ob 1 C2313 OB85 12 -1.050000 16.000000 - 13 ob 1 C2313 OB78 13 -1.050000 16.000000 - 14 ob 1 C2313 OB58 14 -1.050000 16.000000 - 15 ob 1 C2313 OB67 15 -1.050000 16.000000 - 16 ob 1 C2313 OB56 16 -1.050000 16.000000 - 17 ob 1 C2313 OB76 17 -1.050000 16.000000 - 18 ob 1 C2313 OB12 18 -1.050000 16.000000 - 19 obts 1 C2313 OBT23 19 -1.168800 16.000000 - 20 ob 1 C2313 OB21 20 -1.050000 16.000000 - 21 st 1 C2313 ST1 21 2.100000 28.090000 - 22 st 1 C2313 ST4 22 2.100000 28.090000 - 23 st 1 C2313 ST7 23 2.100000 28.090000 - 24 st 1 C2313 ST8 24 2.100000 28.090000 - 25 st 1 C2313 ST5 25 2.100000 28.090000 - 26 st 1 C2313 ST6 26 2.100000 28.090000 - 27 fet 1 C2313 FET3 27 1.575000 55.850000 - 28 st 1 C2313 ST2 28 2.100000 28.090000 - 29 ho 1 C2313 HO3 29 0.425000 1.008000 - 30 ho 1 C2313 HO4 30 0.425000 1.008000 - 31 ho 1 C2313 HO2 31 0.425000 1.008000 - 32 ho 1 C2313 HO1 32 0.425000 1.008000 - 33 oh 1 C2313 OH3 33 -0.950000 16.000000 - 34 oh 1 C2313 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2313 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2313 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2313 AO4 37 1.575000 26.980000 - 38 feo 1 C2313 FEO3 38 1.575000 55.850000 - 39 mgo 1 C2313 MGO1 39 1.360000 24.310000 - 40 ao 1 C2313 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2314.gro b/package/ClayCode/data/data/UCS/CD21/C2314.gro deleted file mode 100644 index 84978add..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2314.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2314 - 40 - 1C2314 OB11 1 0.317 0.847 0.506 - 1C2314OBO44 2 -0.155 0.225 0.507 - 1C2314OBO77 3 -0.053 0.400 0.294 - 1C2314OBO88 4 -0.097 0.125 0.294 - 1C2314 OB55 5 0.202 0.848 0.294 - 1C2314 OB66 6 0.164 0.574 0.294 - 1C2314OBT33 7 0.062 0.399 0.506 - 1C2314 OB22 8 0.106 0.673 0.507 - 1C2314OBT34 9 -0.031 0.293 0.730 - 1C2314 OB14 10 0.316 0.988 0.729 - 1C2314OBT43 11 0.229 0.342 0.706 - 1C2314 OB85 12 -0.221 0.057 0.070 - 1C2314 OB78 13 -0.052 0.259 0.071 - 1C2314 OB58 14 0.035 0.008 0.095 - 1C2314 OB67 15 0.040 0.505 0.070 - 1C2314 OB56 16 0.209 0.707 0.071 - 1C2314 OB76 17 0.296 0.457 0.095 - 1C2314 OB12 18 0.229 0.742 0.730 - 1C2314OBT23 19 0.061 0.539 0.729 - 1C2314 OB21 20 0.490 0.790 0.706 - 1C2314 ST1 21 0.336 0.840 0.668 - 1C2314 ST4 22 -0.170 0.238 0.669 - 1C2314 ST7 23 -0.072 0.407 0.132 - 1C2314 ST8 24 -0.082 0.112 0.131 - 1C2314 ST5 25 0.183 0.856 0.132 - 1C2314 ST6 26 0.179 0.561 0.131 - 1C2314 FET3 27 0.081 0.391 0.668 - 1C2314 ST2 28 0.091 0.686 0.669 - 1C2314 HO3 29 0.084 0.120 0.595 - 1C2314 HO4 30 0.181 0.230 0.205 - 1C2314 HO2 31 0.441 0.679 0.205 - 1C2314 HO1 32 0.344 0.568 0.595 - 1C2314 OHS3 33 0.101 0.122 0.499 - 1C2314 OHS4 34 0.163 0.228 0.301 - 1C2314 OH2 35 0.424 0.677 0.301 - 1C2314 OH1 36 0.362 0.570 0.499 - 1C2314 AO4 37 0.260 0.101 0.400 - 1C2314 FE23 38 0.004 0.249 0.400 - 1C2314 FEO1 39 0.265 0.698 0.400 - 1C2314 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2314.itp b/package/ClayCode/data/data/UCS/CD21/C2314.itp deleted file mode 100644 index fd858555..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2314.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2314 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2314 OB11 1 -1.055450 16.000000 - 2 obos 1 C2314 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2314 OBO77 3 -1.186250 16.000000 - 4 obos 1 C2314 OBO88 4 -1.186250 16.000000 - 5 ob 1 C2314 OB55 5 -1.055450 16.000000 - 6 ob 1 C2314 OB66 6 -1.055450 16.000000 - 7 obts 1 C2314 OBT33 7 -1.174250 16.000000 - 8 ob 1 C2314 OB22 8 -1.055450 16.000000 - 9 obts 1 C2314 OBT34 9 -1.174250 16.000000 - 10 ob 1 C2314 OB14 10 -1.055450 16.000000 - 11 obts 1 C2314 OBT43 11 -1.174250 16.000000 - 12 ob 1 C2314 OB85 12 -1.055450 16.000000 - 13 ob 1 C2314 OB78 13 -1.055450 16.000000 - 14 ob 1 C2314 OB58 14 -1.055450 16.000000 - 15 ob 1 C2314 OB67 15 -1.055450 16.000000 - 16 ob 1 C2314 OB56 16 -1.055450 16.000000 - 17 ob 1 C2314 OB76 17 -1.055450 16.000000 - 18 ob 1 C2314 OB12 18 -1.055450 16.000000 - 19 obts 1 C2314 OBT23 19 -1.174250 16.000000 - 20 ob 1 C2314 OB21 20 -1.055450 16.000000 - 21 st 1 C2314 ST1 21 2.100000 28.090000 - 22 st 1 C2314 ST4 22 2.100000 28.090000 - 23 st 1 C2314 ST7 23 2.100000 28.090000 - 24 st 1 C2314 ST8 24 2.100000 28.090000 - 25 st 1 C2314 ST5 25 2.100000 28.090000 - 26 st 1 C2314 ST6 26 2.100000 28.090000 - 27 fet 1 C2314 FET3 27 1.575000 55.850000 - 28 st 1 C2314 ST2 28 2.100000 28.090000 - 29 ho 1 C2314 HO3 29 0.425000 1.008000 - 30 ho 1 C2314 HO4 30 0.425000 1.008000 - 31 ho 1 C2314 HO2 31 0.425000 1.008000 - 32 ho 1 C2314 HO1 32 0.425000 1.008000 - 33 ohs 1 C2314 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2314 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2314 OH2 35 -0.955450 16.000000 - 36 oh 1 C2314 OH1 36 -0.955450 16.000000 - 37 ao 1 C2314 AO4 37 1.575000 26.980000 - 38 fe2 1 C2314 FE23 38 1.360000 55.850000 - 39 feo 1 C2314 FEO1 39 1.575000 55.850000 - 40 ao 1 C2314 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2315.gro b/package/ClayCode/data/data/UCS/CD21/C2315.gro deleted file mode 100644 index 0b1bf600..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2315.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2315 - 40 - 1C2315 OB11 1 0.317 0.847 0.506 - 1C2315OBO44 2 -0.155 0.225 0.507 - 1C2315OBO77 3 -0.053 0.400 0.294 - 1C2315OBO88 4 -0.097 0.125 0.294 - 1C2315 OB55 5 0.202 0.848 0.294 - 1C2315 OB66 6 0.164 0.574 0.294 - 1C2315OBT33 7 0.062 0.399 0.506 - 1C2315 OB22 8 0.106 0.673 0.507 - 1C2315OBT34 9 -0.031 0.293 0.730 - 1C2315 OB14 10 0.316 0.988 0.729 - 1C2315OBT43 11 0.229 0.342 0.706 - 1C2315 OB85 12 -0.221 0.057 0.070 - 1C2315 OB78 13 -0.052 0.259 0.071 - 1C2315 OB58 14 0.035 0.008 0.095 - 1C2315 OB67 15 0.040 0.505 0.070 - 1C2315 OB56 16 0.209 0.707 0.071 - 1C2315 OB76 17 0.296 0.457 0.095 - 1C2315 OB12 18 0.229 0.742 0.730 - 1C2315OBT23 19 0.061 0.539 0.729 - 1C2315 OB21 20 0.490 0.790 0.706 - 1C2315 ST1 21 0.336 0.840 0.668 - 1C2315 ST4 22 -0.170 0.238 0.669 - 1C2315 ST7 23 -0.072 0.407 0.132 - 1C2315 ST8 24 -0.082 0.112 0.131 - 1C2315 ST5 25 0.183 0.856 0.132 - 1C2315 ST6 26 0.179 0.561 0.131 - 1C2315 FET3 27 0.081 0.391 0.668 - 1C2315 ST2 28 0.091 0.686 0.669 - 1C2315 HO3 29 0.084 0.120 0.595 - 1C2315 HO4 30 0.181 0.230 0.205 - 1C2315 HO2 31 0.441 0.679 0.205 - 1C2315 HO1 32 0.344 0.568 0.595 - 1C2315 OHS3 33 0.101 0.122 0.499 - 1C2315 OHS4 34 0.163 0.228 0.301 - 1C2315 OH2 35 0.424 0.677 0.301 - 1C2315 OH1 36 0.362 0.570 0.499 - 1C2315 AO4 37 0.260 0.101 0.400 - 1C2315 MGO3 38 0.004 0.249 0.400 - 1C2315 FEO1 39 0.265 0.698 0.400 - 1C2315 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2315.itp b/package/ClayCode/data/data/UCS/CD21/C2315.itp deleted file mode 100644 index aa86f789..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2315.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2315 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2315 OB11 1 -1.055450 16.000000 - 2 obos 1 C2315 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2315 OBO77 3 -1.186250 16.000000 - 4 obos 1 C2315 OBO88 4 -1.186250 16.000000 - 5 ob 1 C2315 OB55 5 -1.055450 16.000000 - 6 ob 1 C2315 OB66 6 -1.055450 16.000000 - 7 obts 1 C2315 OBT33 7 -1.174250 16.000000 - 8 ob 1 C2315 OB22 8 -1.055450 16.000000 - 9 obts 1 C2315 OBT34 9 -1.174250 16.000000 - 10 ob 1 C2315 OB14 10 -1.055450 16.000000 - 11 obts 1 C2315 OBT43 11 -1.174250 16.000000 - 12 ob 1 C2315 OB85 12 -1.055450 16.000000 - 13 ob 1 C2315 OB78 13 -1.055450 16.000000 - 14 ob 1 C2315 OB58 14 -1.055450 16.000000 - 15 ob 1 C2315 OB67 15 -1.055450 16.000000 - 16 ob 1 C2315 OB56 16 -1.055450 16.000000 - 17 ob 1 C2315 OB76 17 -1.055450 16.000000 - 18 ob 1 C2315 OB12 18 -1.055450 16.000000 - 19 obts 1 C2315 OBT23 19 -1.174250 16.000000 - 20 ob 1 C2315 OB21 20 -1.055450 16.000000 - 21 st 1 C2315 ST1 21 2.100000 28.090000 - 22 st 1 C2315 ST4 22 2.100000 28.090000 - 23 st 1 C2315 ST7 23 2.100000 28.090000 - 24 st 1 C2315 ST8 24 2.100000 28.090000 - 25 st 1 C2315 ST5 25 2.100000 28.090000 - 26 st 1 C2315 ST6 26 2.100000 28.090000 - 27 fet 1 C2315 FET3 27 1.575000 55.850000 - 28 st 1 C2315 ST2 28 2.100000 28.090000 - 29 ho 1 C2315 HO3 29 0.425000 1.008000 - 30 ho 1 C2315 HO4 30 0.425000 1.008000 - 31 ho 1 C2315 HO2 31 0.425000 1.008000 - 32 ho 1 C2315 HO1 32 0.425000 1.008000 - 33 ohs 1 C2315 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2315 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2315 OH2 35 -0.955450 16.000000 - 36 oh 1 C2315 OH1 36 -0.955450 16.000000 - 37 ao 1 C2315 AO4 37 1.575000 26.980000 - 38 mgo 1 C2315 MGO3 38 1.360000 24.310000 - 39 feo 1 C2315 FEO1 39 1.575000 55.850000 - 40 ao 1 C2315 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2316.gro b/package/ClayCode/data/data/UCS/CD21/C2316.gro deleted file mode 100644 index c97e3c1c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2316.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2316 - 40 - 1C2316OBO11 1 0.317 0.847 0.506 - 1C2316OBO44 2 -0.155 0.225 0.507 - 1C2316OBO77 3 -0.053 0.400 0.294 - 1C2316OBO88 4 -0.097 0.125 0.294 - 1C2316OBO55 5 0.202 0.848 0.294 - 1C2316OBO66 6 0.164 0.574 0.294 - 1C2316OBT33 7 0.062 0.399 0.506 - 1C2316OBO22 8 0.106 0.673 0.507 - 1C2316OBT34 9 -0.031 0.293 0.730 - 1C2316 OB14 10 0.316 0.988 0.729 - 1C2316OBT43 11 0.229 0.342 0.706 - 1C2316 OB85 12 -0.221 0.057 0.070 - 1C2316 OB78 13 -0.052 0.259 0.071 - 1C2316 OB58 14 0.035 0.008 0.095 - 1C2316 OB67 15 0.040 0.505 0.070 - 1C2316 OB56 16 0.209 0.707 0.071 - 1C2316 OB76 17 0.296 0.457 0.095 - 1C2316 OB12 18 0.229 0.742 0.730 - 1C2316OBT23 19 0.061 0.539 0.729 - 1C2316 OB21 20 0.490 0.790 0.706 - 1C2316 ST1 21 0.336 0.840 0.668 - 1C2316 ST4 22 -0.170 0.238 0.669 - 1C2316 ST7 23 -0.072 0.407 0.132 - 1C2316 ST8 24 -0.082 0.112 0.131 - 1C2316 ST5 25 0.183 0.856 0.132 - 1C2316 ST6 26 0.179 0.561 0.131 - 1C2316 FET3 27 0.081 0.391 0.668 - 1C2316 ST2 28 0.091 0.686 0.669 - 1C2316 HO3 29 0.084 0.120 0.595 - 1C2316 HO4 30 0.181 0.230 0.205 - 1C2316 HO2 31 0.441 0.679 0.205 - 1C2316 HO1 32 0.344 0.568 0.595 - 1C2316 OHS3 33 0.101 0.122 0.499 - 1C2316 OHS4 34 0.163 0.228 0.301 - 1C2316 OHS2 35 0.424 0.677 0.301 - 1C2316 OHS1 36 0.362 0.570 0.499 - 1C2316 AO4 37 0.260 0.101 0.400 - 1C2316 FE23 38 0.004 0.249 0.400 - 1C2316 FE21 39 0.265 0.698 0.400 - 1C2316 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2316.itp b/package/ClayCode/data/data/UCS/CD21/C2316.itp deleted file mode 100644 index eb689a33..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2316.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2316 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2316 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2316 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2316 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2316 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2316 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2316 OBO66 6 -1.186258 16.000000 - 7 obts 1 C2316 OBT33 7 -1.174258 16.000000 - 8 obos 1 C2316 OBO22 8 -1.186258 16.000000 - 9 obts 1 C2316 OBT34 9 -1.174258 16.000000 - 10 ob 1 C2316 OB14 10 -1.055458 16.000000 - 11 obts 1 C2316 OBT43 11 -1.174258 16.000000 - 12 ob 1 C2316 OB85 12 -1.055458 16.000000 - 13 ob 1 C2316 OB78 13 -1.055458 16.000000 - 14 ob 1 C2316 OB58 14 -1.055458 16.000000 - 15 ob 1 C2316 OB67 15 -1.055458 16.000000 - 16 ob 1 C2316 OB56 16 -1.055458 16.000000 - 17 ob 1 C2316 OB76 17 -1.055458 16.000000 - 18 ob 1 C2316 OB12 18 -1.055458 16.000000 - 19 obts 1 C2316 OBT23 19 -1.174258 16.000000 - 20 ob 1 C2316 OB21 20 -1.055458 16.000000 - 21 st 1 C2316 ST1 21 2.100000 28.090000 - 22 st 1 C2316 ST4 22 2.100000 28.090000 - 23 st 1 C2316 ST7 23 2.100000 28.090000 - 24 st 1 C2316 ST8 24 2.100000 28.090000 - 25 st 1 C2316 ST5 25 2.100000 28.090000 - 26 st 1 C2316 ST6 26 2.100000 28.090000 - 27 fet 1 C2316 FET3 27 1.575000 55.850000 - 28 st 1 C2316 ST2 28 2.100000 28.090000 - 29 ho 1 C2316 HO3 29 0.425000 1.008000 - 30 ho 1 C2316 HO4 30 0.425000 1.008000 - 31 ho 1 C2316 HO2 31 0.425000 1.008000 - 32 ho 1 C2316 HO1 32 0.425000 1.008000 - 33 ohs 1 C2316 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2316 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2316 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2316 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2316 AO4 37 1.575000 26.980000 - 38 fe2 1 C2316 FE23 38 1.360000 55.850000 - 39 fe2 1 C2316 FE21 39 1.360000 55.850000 - 40 ao 1 C2316 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2317.gro b/package/ClayCode/data/data/UCS/CD21/C2317.gro deleted file mode 100644 index 74ce22fe..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2317.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2317 - 40 - 1C2317OBO11 1 0.317 0.847 0.506 - 1C2317OBO44 2 -0.155 0.225 0.507 - 1C2317OBO77 3 -0.053 0.400 0.294 - 1C2317OBO88 4 -0.097 0.125 0.294 - 1C2317OBO55 5 0.202 0.848 0.294 - 1C2317OBO66 6 0.164 0.574 0.294 - 1C2317OBT33 7 0.062 0.399 0.506 - 1C2317OBO22 8 0.106 0.673 0.507 - 1C2317OBT34 9 -0.031 0.293 0.730 - 1C2317 OB14 10 0.316 0.988 0.729 - 1C2317OBT43 11 0.229 0.342 0.706 - 1C2317 OB85 12 -0.221 0.057 0.070 - 1C2317 OB78 13 -0.052 0.259 0.071 - 1C2317 OB58 14 0.035 0.008 0.095 - 1C2317 OB67 15 0.040 0.505 0.070 - 1C2317 OB56 16 0.209 0.707 0.071 - 1C2317 OB76 17 0.296 0.457 0.095 - 1C2317 OB12 18 0.229 0.742 0.730 - 1C2317OBT23 19 0.061 0.539 0.729 - 1C2317 OB21 20 0.490 0.790 0.706 - 1C2317 ST1 21 0.336 0.840 0.668 - 1C2317 ST4 22 -0.170 0.238 0.669 - 1C2317 ST7 23 -0.072 0.407 0.132 - 1C2317 ST8 24 -0.082 0.112 0.131 - 1C2317 ST5 25 0.183 0.856 0.132 - 1C2317 ST6 26 0.179 0.561 0.131 - 1C2317 FET3 27 0.081 0.391 0.668 - 1C2317 ST2 28 0.091 0.686 0.669 - 1C2317 HO3 29 0.084 0.120 0.595 - 1C2317 HO4 30 0.181 0.230 0.205 - 1C2317 HO2 31 0.441 0.679 0.205 - 1C2317 HO1 32 0.344 0.568 0.595 - 1C2317 OHS3 33 0.101 0.122 0.499 - 1C2317 OHS4 34 0.163 0.228 0.301 - 1C2317 OHS2 35 0.424 0.677 0.301 - 1C2317 OHS1 36 0.362 0.570 0.499 - 1C2317 AO4 37 0.260 0.101 0.400 - 1C2317 FE23 38 0.004 0.249 0.400 - 1C2317 MGO1 39 0.265 0.698 0.400 - 1C2317 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2317.itp b/package/ClayCode/data/data/UCS/CD21/C2317.itp deleted file mode 100644 index 25ed52ea..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2317.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2317 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2317 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2317 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2317 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2317 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2317 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2317 OBO66 6 -1.186258 16.000000 - 7 obts 1 C2317 OBT33 7 -1.174258 16.000000 - 8 obos 1 C2317 OBO22 8 -1.186258 16.000000 - 9 obts 1 C2317 OBT34 9 -1.174258 16.000000 - 10 ob 1 C2317 OB14 10 -1.055458 16.000000 - 11 obts 1 C2317 OBT43 11 -1.174258 16.000000 - 12 ob 1 C2317 OB85 12 -1.055458 16.000000 - 13 ob 1 C2317 OB78 13 -1.055458 16.000000 - 14 ob 1 C2317 OB58 14 -1.055458 16.000000 - 15 ob 1 C2317 OB67 15 -1.055458 16.000000 - 16 ob 1 C2317 OB56 16 -1.055458 16.000000 - 17 ob 1 C2317 OB76 17 -1.055458 16.000000 - 18 ob 1 C2317 OB12 18 -1.055458 16.000000 - 19 obts 1 C2317 OBT23 19 -1.174258 16.000000 - 20 ob 1 C2317 OB21 20 -1.055458 16.000000 - 21 st 1 C2317 ST1 21 2.100000 28.090000 - 22 st 1 C2317 ST4 22 2.100000 28.090000 - 23 st 1 C2317 ST7 23 2.100000 28.090000 - 24 st 1 C2317 ST8 24 2.100000 28.090000 - 25 st 1 C2317 ST5 25 2.100000 28.090000 - 26 st 1 C2317 ST6 26 2.100000 28.090000 - 27 fet 1 C2317 FET3 27 1.575000 55.850000 - 28 st 1 C2317 ST2 28 2.100000 28.090000 - 29 ho 1 C2317 HO3 29 0.425000 1.008000 - 30 ho 1 C2317 HO4 30 0.425000 1.008000 - 31 ho 1 C2317 HO2 31 0.425000 1.008000 - 32 ho 1 C2317 HO1 32 0.425000 1.008000 - 33 ohs 1 C2317 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2317 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2317 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2317 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2317 AO4 37 1.575000 26.980000 - 38 fe2 1 C2317 FE23 38 1.360000 55.850000 - 39 mgo 1 C2317 MGO1 39 1.360000 24.310000 - 40 ao 1 C2317 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2318.gro b/package/ClayCode/data/data/UCS/CD21/C2318.gro deleted file mode 100644 index 80c2788c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2318.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2318 - 40 - 1C2318OBO11 1 0.317 0.847 0.506 - 1C2318OBO44 2 -0.155 0.225 0.507 - 1C2318OBO77 3 -0.053 0.400 0.294 - 1C2318OBO88 4 -0.097 0.125 0.294 - 1C2318OBO55 5 0.202 0.848 0.294 - 1C2318OBO66 6 0.164 0.574 0.294 - 1C2318OBT33 7 0.062 0.399 0.506 - 1C2318OBO22 8 0.106 0.673 0.507 - 1C2318OBT34 9 -0.031 0.293 0.730 - 1C2318 OB14 10 0.316 0.988 0.729 - 1C2318OBT43 11 0.229 0.342 0.706 - 1C2318 OB85 12 -0.221 0.057 0.070 - 1C2318 OB78 13 -0.052 0.259 0.071 - 1C2318 OB58 14 0.035 0.008 0.095 - 1C2318 OB67 15 0.040 0.505 0.070 - 1C2318 OB56 16 0.209 0.707 0.071 - 1C2318 OB76 17 0.296 0.457 0.095 - 1C2318 OB12 18 0.229 0.742 0.730 - 1C2318OBT23 19 0.061 0.539 0.729 - 1C2318 OB21 20 0.490 0.790 0.706 - 1C2318 ST1 21 0.336 0.840 0.668 - 1C2318 ST4 22 -0.170 0.238 0.669 - 1C2318 ST7 23 -0.072 0.407 0.132 - 1C2318 ST8 24 -0.082 0.112 0.131 - 1C2318 ST5 25 0.183 0.856 0.132 - 1C2318 ST6 26 0.179 0.561 0.131 - 1C2318 FET3 27 0.081 0.391 0.668 - 1C2318 ST2 28 0.091 0.686 0.669 - 1C2318 HO3 29 0.084 0.120 0.595 - 1C2318 HO4 30 0.181 0.230 0.205 - 1C2318 HO2 31 0.441 0.679 0.205 - 1C2318 HO1 32 0.344 0.568 0.595 - 1C2318 OHS3 33 0.101 0.122 0.499 - 1C2318 OHS4 34 0.163 0.228 0.301 - 1C2318 OHS2 35 0.424 0.677 0.301 - 1C2318 OHS1 36 0.362 0.570 0.499 - 1C2318 AO4 37 0.260 0.101 0.400 - 1C2318 MGO3 38 0.004 0.249 0.400 - 1C2318 FE21 39 0.265 0.698 0.400 - 1C2318 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2318.itp b/package/ClayCode/data/data/UCS/CD21/C2318.itp deleted file mode 100644 index 7d69eb67..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2318.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2318 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2318 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2318 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2318 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2318 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2318 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2318 OBO66 6 -1.186258 16.000000 - 7 obts 1 C2318 OBT33 7 -1.174258 16.000000 - 8 obos 1 C2318 OBO22 8 -1.186258 16.000000 - 9 obts 1 C2318 OBT34 9 -1.174258 16.000000 - 10 ob 1 C2318 OB14 10 -1.055458 16.000000 - 11 obts 1 C2318 OBT43 11 -1.174258 16.000000 - 12 ob 1 C2318 OB85 12 -1.055458 16.000000 - 13 ob 1 C2318 OB78 13 -1.055458 16.000000 - 14 ob 1 C2318 OB58 14 -1.055458 16.000000 - 15 ob 1 C2318 OB67 15 -1.055458 16.000000 - 16 ob 1 C2318 OB56 16 -1.055458 16.000000 - 17 ob 1 C2318 OB76 17 -1.055458 16.000000 - 18 ob 1 C2318 OB12 18 -1.055458 16.000000 - 19 obts 1 C2318 OBT23 19 -1.174258 16.000000 - 20 ob 1 C2318 OB21 20 -1.055458 16.000000 - 21 st 1 C2318 ST1 21 2.100000 28.090000 - 22 st 1 C2318 ST4 22 2.100000 28.090000 - 23 st 1 C2318 ST7 23 2.100000 28.090000 - 24 st 1 C2318 ST8 24 2.100000 28.090000 - 25 st 1 C2318 ST5 25 2.100000 28.090000 - 26 st 1 C2318 ST6 26 2.100000 28.090000 - 27 fet 1 C2318 FET3 27 1.575000 55.850000 - 28 st 1 C2318 ST2 28 2.100000 28.090000 - 29 ho 1 C2318 HO3 29 0.425000 1.008000 - 30 ho 1 C2318 HO4 30 0.425000 1.008000 - 31 ho 1 C2318 HO2 31 0.425000 1.008000 - 32 ho 1 C2318 HO1 32 0.425000 1.008000 - 33 ohs 1 C2318 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2318 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2318 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2318 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2318 AO4 37 1.575000 26.980000 - 38 mgo 1 C2318 MGO3 38 1.360000 24.310000 - 39 fe2 1 C2318 FE21 39 1.360000 55.850000 - 40 ao 1 C2318 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2319.gro b/package/ClayCode/data/data/UCS/CD21/C2319.gro deleted file mode 100644 index 1e89b5ef..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2319.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2319 - 40 - 1C2319OBO11 1 0.317 0.847 0.506 - 1C2319OBO44 2 -0.155 0.225 0.507 - 1C2319OBO77 3 -0.053 0.400 0.294 - 1C2319OBO88 4 -0.097 0.125 0.294 - 1C2319OBO55 5 0.202 0.848 0.294 - 1C2319OBO66 6 0.164 0.574 0.294 - 1C2319OBT33 7 0.062 0.399 0.506 - 1C2319OBO22 8 0.106 0.673 0.507 - 1C2319OBT34 9 -0.031 0.293 0.730 - 1C2319 OB14 10 0.316 0.988 0.729 - 1C2319OBT43 11 0.229 0.342 0.706 - 1C2319 OB85 12 -0.221 0.057 0.070 - 1C2319 OB78 13 -0.052 0.259 0.071 - 1C2319 OB58 14 0.035 0.008 0.095 - 1C2319 OB67 15 0.040 0.505 0.070 - 1C2319 OB56 16 0.209 0.707 0.071 - 1C2319 OB76 17 0.296 0.457 0.095 - 1C2319 OB12 18 0.229 0.742 0.730 - 1C2319OBT23 19 0.061 0.539 0.729 - 1C2319 OB21 20 0.490 0.790 0.706 - 1C2319 ST1 21 0.336 0.840 0.668 - 1C2319 ST4 22 -0.170 0.238 0.669 - 1C2319 ST7 23 -0.072 0.407 0.132 - 1C2319 ST8 24 -0.082 0.112 0.131 - 1C2319 ST5 25 0.183 0.856 0.132 - 1C2319 ST6 26 0.179 0.561 0.131 - 1C2319 FET3 27 0.081 0.391 0.668 - 1C2319 ST2 28 0.091 0.686 0.669 - 1C2319 HO3 29 0.084 0.120 0.595 - 1C2319 HO4 30 0.181 0.230 0.205 - 1C2319 HO2 31 0.441 0.679 0.205 - 1C2319 HO1 32 0.344 0.568 0.595 - 1C2319 OHS3 33 0.101 0.122 0.499 - 1C2319 OHS4 34 0.163 0.228 0.301 - 1C2319 OHS2 35 0.424 0.677 0.301 - 1C2319 OHS1 36 0.362 0.570 0.499 - 1C2319 AO4 37 0.260 0.101 0.400 - 1C2319 MGO3 38 0.004 0.249 0.400 - 1C2319 MGO1 39 0.265 0.698 0.400 - 1C2319 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2319.itp b/package/ClayCode/data/data/UCS/CD21/C2319.itp deleted file mode 100644 index aaae5147..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2319.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2319 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2319 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2319 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2319 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2319 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2319 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2319 OBO66 6 -1.186258 16.000000 - 7 obts 1 C2319 OBT33 7 -1.174258 16.000000 - 8 obos 1 C2319 OBO22 8 -1.186258 16.000000 - 9 obts 1 C2319 OBT34 9 -1.174258 16.000000 - 10 ob 1 C2319 OB14 10 -1.055458 16.000000 - 11 obts 1 C2319 OBT43 11 -1.174258 16.000000 - 12 ob 1 C2319 OB85 12 -1.055458 16.000000 - 13 ob 1 C2319 OB78 13 -1.055458 16.000000 - 14 ob 1 C2319 OB58 14 -1.055458 16.000000 - 15 ob 1 C2319 OB67 15 -1.055458 16.000000 - 16 ob 1 C2319 OB56 16 -1.055458 16.000000 - 17 ob 1 C2319 OB76 17 -1.055458 16.000000 - 18 ob 1 C2319 OB12 18 -1.055458 16.000000 - 19 obts 1 C2319 OBT23 19 -1.174258 16.000000 - 20 ob 1 C2319 OB21 20 -1.055458 16.000000 - 21 st 1 C2319 ST1 21 2.100000 28.090000 - 22 st 1 C2319 ST4 22 2.100000 28.090000 - 23 st 1 C2319 ST7 23 2.100000 28.090000 - 24 st 1 C2319 ST8 24 2.100000 28.090000 - 25 st 1 C2319 ST5 25 2.100000 28.090000 - 26 st 1 C2319 ST6 26 2.100000 28.090000 - 27 fet 1 C2319 FET3 27 1.575000 55.850000 - 28 st 1 C2319 ST2 28 2.100000 28.090000 - 29 ho 1 C2319 HO3 29 0.425000 1.008000 - 30 ho 1 C2319 HO4 30 0.425000 1.008000 - 31 ho 1 C2319 HO2 31 0.425000 1.008000 - 32 ho 1 C2319 HO1 32 0.425000 1.008000 - 33 ohs 1 C2319 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2319 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2319 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2319 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2319 AO4 37 1.575000 26.980000 - 38 mgo 1 C2319 MGO3 38 1.360000 24.310000 - 39 mgo 1 C2319 MGO1 39 1.360000 24.310000 - 40 ao 1 C2319 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2320.gro b/package/ClayCode/data/data/UCS/CD21/C2320.gro deleted file mode 100644 index 003136a7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2320.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2320 - 40 - 1C2320 OB11 1 0.317 0.847 0.506 - 1C2320 OB44 2 -0.155 0.225 0.507 - 1C2320 OB77 3 -0.053 0.400 0.294 - 1C2320OBT88 4 -0.097 0.125 0.294 - 1C2320 OB55 5 0.202 0.848 0.294 - 1C2320OBT66 6 0.164 0.574 0.294 - 1C2320 OB33 7 0.062 0.399 0.506 - 1C2320 OB22 8 0.106 0.673 0.507 - 1C2320 OB34 9 -0.031 0.293 0.730 - 1C2320 OB14 10 0.316 0.988 0.729 - 1C2320 OB43 11 0.229 0.342 0.706 - 1C2320OBT85 12 -0.221 0.057 0.070 - 1C2320OBT78 13 -0.052 0.259 0.071 - 1C2320OBT58 14 0.035 0.008 0.095 - 1C2320OBT67 15 0.040 0.505 0.070 - 1C2320OBT56 16 0.209 0.707 0.071 - 1C2320OBT76 17 0.296 0.457 0.095 - 1C2320 OB12 18 0.229 0.742 0.730 - 1C2320 OB23 19 0.061 0.539 0.729 - 1C2320 OB21 20 0.490 0.790 0.706 - 1C2320 ST1 21 0.336 0.840 0.668 - 1C2320 ST4 22 -0.170 0.238 0.669 - 1C2320 ST7 23 -0.072 0.407 0.132 - 1C2320 FET8 24 -0.082 0.112 0.131 - 1C2320 ST5 25 0.183 0.856 0.132 - 1C2320 FET6 26 0.179 0.561 0.131 - 1C2320 ST3 27 0.081 0.391 0.668 - 1C2320 ST2 28 0.091 0.686 0.669 - 1C2320 HO3 29 0.084 0.120 0.595 - 1C2320 HO4 30 0.181 0.230 0.205 - 1C2320 HO2 31 0.441 0.679 0.205 - 1C2320 HO1 32 0.344 0.568 0.595 - 1C2320 OH3 33 0.101 0.122 0.499 - 1C2320 OH4 34 0.163 0.228 0.301 - 1C2320 OH2 35 0.424 0.677 0.301 - 1C2320 OH1 36 0.362 0.570 0.499 - 1C2320 AO4 37 0.260 0.101 0.400 - 1C2320 FEO3 38 0.004 0.249 0.400 - 1C2320 AO1 39 0.265 0.698 0.400 - 1C2320 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2320.itp b/package/ClayCode/data/data/UCS/CD21/C2320.itp deleted file mode 100644 index 3e278f46..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2320.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2320 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2320 OB11 1 -1.049983 16.000000 - 2 ob 1 C2320 OB44 2 -1.049983 16.000000 - 3 ob 1 C2320 OB77 3 -1.049983 16.000000 - 4 obts 1 C2320 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2320 OB55 5 -1.049983 16.000000 - 6 obts 1 C2320 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2320 OB33 7 -1.049983 16.000000 - 8 ob 1 C2320 OB22 8 -1.049983 16.000000 - 9 ob 1 C2320 OB34 9 -1.049983 16.000000 - 10 ob 1 C2320 OB14 10 -1.049983 16.000000 - 11 ob 1 C2320 OB43 11 -1.049983 16.000000 - 12 obts 1 C2320 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2320 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2320 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2320 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2320 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2320 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2320 OB12 18 -1.049983 16.000000 - 19 ob 1 C2320 OB23 19 -1.049983 16.000000 - 20 ob 1 C2320 OB21 20 -1.049983 16.000000 - 21 st 1 C2320 ST1 21 2.100000 28.090000 - 22 st 1 C2320 ST4 22 2.100000 28.090000 - 23 st 1 C2320 ST7 23 2.100000 28.090000 - 24 fet 1 C2320 FET8 24 1.575000 55.850000 - 25 st 1 C2320 ST5 25 2.100000 28.090000 - 26 fet 1 C2320 FET6 26 1.575000 55.850000 - 27 st 1 C2320 ST3 27 2.100000 28.090000 - 28 st 1 C2320 ST2 28 2.100000 28.090000 - 29 ho 1 C2320 HO3 29 0.425000 1.008000 - 30 ho 1 C2320 HO4 30 0.425000 1.008000 - 31 ho 1 C2320 HO2 31 0.425000 1.008000 - 32 ho 1 C2320 HO1 32 0.425000 1.008000 - 33 oh 1 C2320 OH3 33 -0.949985 16.000000 - 34 oh 1 C2320 OH4 34 -0.949985 16.000000 - 35 oh 1 C2320 OH2 35 -0.949985 16.000000 - 36 oh 1 C2320 OH1 36 -0.949985 16.000000 - 37 ao 1 C2320 AO4 37 1.575000 26.980000 - 38 feo 1 C2320 FEO3 38 1.575000 55.850000 - 39 ao 1 C2320 AO1 39 1.575000 26.980000 - 40 ao 1 C2320 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2321.gro b/package/ClayCode/data/data/UCS/CD21/C2321.gro deleted file mode 100644 index 13202016..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2321.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2321 - 40 - 1C2321 OB11 1 0.317 0.847 0.506 - 1C2321 OB44 2 -0.155 0.225 0.507 - 1C2321 OB77 3 -0.053 0.400 0.294 - 1C2321OBT88 4 -0.097 0.125 0.294 - 1C2321 OB55 5 0.202 0.848 0.294 - 1C2321OBT66 6 0.164 0.574 0.294 - 1C2321 OB33 7 0.062 0.399 0.506 - 1C2321 OB22 8 0.106 0.673 0.507 - 1C2321 OB34 9 -0.031 0.293 0.730 - 1C2321 OB14 10 0.316 0.988 0.729 - 1C2321 OB43 11 0.229 0.342 0.706 - 1C2321OBT85 12 -0.221 0.057 0.070 - 1C2321OBT78 13 -0.052 0.259 0.071 - 1C2321OBT58 14 0.035 0.008 0.095 - 1C2321OBT67 15 0.040 0.505 0.070 - 1C2321OBT56 16 0.209 0.707 0.071 - 1C2321OBT76 17 0.296 0.457 0.095 - 1C2321 OB12 18 0.229 0.742 0.730 - 1C2321 OB23 19 0.061 0.539 0.729 - 1C2321 OB21 20 0.490 0.790 0.706 - 1C2321 ST1 21 0.336 0.840 0.668 - 1C2321 ST4 22 -0.170 0.238 0.669 - 1C2321 ST7 23 -0.072 0.407 0.132 - 1C2321 FET8 24 -0.082 0.112 0.131 - 1C2321 ST5 25 0.183 0.856 0.132 - 1C2321 FET6 26 0.179 0.561 0.131 - 1C2321 ST3 27 0.081 0.391 0.668 - 1C2321 ST2 28 0.091 0.686 0.669 - 1C2321 HO3 29 0.084 0.120 0.595 - 1C2321 HO4 30 0.181 0.230 0.205 - 1C2321 HO2 31 0.441 0.679 0.205 - 1C2321 HO1 32 0.344 0.568 0.595 - 1C2321 OH3 33 0.101 0.122 0.499 - 1C2321 OH4 34 0.163 0.228 0.301 - 1C2321 OH2 35 0.424 0.677 0.301 - 1C2321 OH1 36 0.362 0.570 0.499 - 1C2321 AO4 37 0.260 0.101 0.400 - 1C2321 AO3 38 0.004 0.249 0.400 - 1C2321 FEO1 39 0.265 0.698 0.400 - 1C2321 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2321.itp b/package/ClayCode/data/data/UCS/CD21/C2321.itp deleted file mode 100644 index ad931222..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2321.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2321 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2321 OB11 1 -1.049983 16.000000 - 2 ob 1 C2321 OB44 2 -1.049983 16.000000 - 3 ob 1 C2321 OB77 3 -1.049983 16.000000 - 4 obts 1 C2321 OBT88 4 -1.168783 16.000000 - 5 ob 1 C2321 OB55 5 -1.049983 16.000000 - 6 obts 1 C2321 OBT66 6 -1.168783 16.000000 - 7 ob 1 C2321 OB33 7 -1.049983 16.000000 - 8 ob 1 C2321 OB22 8 -1.049983 16.000000 - 9 ob 1 C2321 OB34 9 -1.049983 16.000000 - 10 ob 1 C2321 OB14 10 -1.049983 16.000000 - 11 ob 1 C2321 OB43 11 -1.049983 16.000000 - 12 obts 1 C2321 OBT85 12 -1.168783 16.000000 - 13 obts 1 C2321 OBT78 13 -1.168783 16.000000 - 14 obts 1 C2321 OBT58 14 -1.168783 16.000000 - 15 obts 1 C2321 OBT67 15 -1.168783 16.000000 - 16 obts 1 C2321 OBT56 16 -1.168783 16.000000 - 17 obts 1 C2321 OBT76 17 -1.168783 16.000000 - 18 ob 1 C2321 OB12 18 -1.049983 16.000000 - 19 ob 1 C2321 OB23 19 -1.049983 16.000000 - 20 ob 1 C2321 OB21 20 -1.049983 16.000000 - 21 st 1 C2321 ST1 21 2.100000 28.090000 - 22 st 1 C2321 ST4 22 2.100000 28.090000 - 23 st 1 C2321 ST7 23 2.100000 28.090000 - 24 fet 1 C2321 FET8 24 1.575000 55.850000 - 25 st 1 C2321 ST5 25 2.100000 28.090000 - 26 fet 1 C2321 FET6 26 1.575000 55.850000 - 27 st 1 C2321 ST3 27 2.100000 28.090000 - 28 st 1 C2321 ST2 28 2.100000 28.090000 - 29 ho 1 C2321 HO3 29 0.425000 1.008000 - 30 ho 1 C2321 HO4 30 0.425000 1.008000 - 31 ho 1 C2321 HO2 31 0.425000 1.008000 - 32 ho 1 C2321 HO1 32 0.425000 1.008000 - 33 oh 1 C2321 OH3 33 -0.949985 16.000000 - 34 oh 1 C2321 OH4 34 -0.949985 16.000000 - 35 oh 1 C2321 OH2 35 -0.949985 16.000000 - 36 oh 1 C2321 OH1 36 -0.949985 16.000000 - 37 ao 1 C2321 AO4 37 1.575000 26.980000 - 38 ao 1 C2321 AO3 38 1.575000 26.980000 - 39 feo 1 C2321 FEO1 39 1.575000 55.850000 - 40 ao 1 C2321 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2322.gro b/package/ClayCode/data/data/UCS/CD21/C2322.gro deleted file mode 100644 index b52381a7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2322.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2322 - 40 - 1C2322 OB11 1 0.317 0.847 0.506 - 1C2322OBO44 2 -0.155 0.225 0.507 - 1C2322OBO77 3 -0.053 0.400 0.294 - 1C2322OBT88 4 -0.097 0.125 0.294 - 1C2322 OB55 5 0.202 0.848 0.294 - 1C2322OBT66 6 0.164 0.574 0.294 - 1C2322OBO33 7 0.062 0.399 0.506 - 1C2322 OB22 8 0.106 0.673 0.507 - 1C2322 OB34 9 -0.031 0.293 0.730 - 1C2322 OB14 10 0.316 0.988 0.729 - 1C2322 OB43 11 0.229 0.342 0.706 - 1C2322OBT85 12 -0.221 0.057 0.070 - 1C2322OBT78 13 -0.052 0.259 0.071 - 1C2322OBT58 14 0.035 0.008 0.095 - 1C2322OBT67 15 0.040 0.505 0.070 - 1C2322OBT56 16 0.209 0.707 0.071 - 1C2322OBT76 17 0.296 0.457 0.095 - 1C2322 OB12 18 0.229 0.742 0.730 - 1C2322 OB23 19 0.061 0.539 0.729 - 1C2322 OB21 20 0.490 0.790 0.706 - 1C2322 ST1 21 0.336 0.840 0.668 - 1C2322 ST4 22 -0.170 0.238 0.669 - 1C2322 ST7 23 -0.072 0.407 0.132 - 1C2322 FET8 24 -0.082 0.112 0.131 - 1C2322 ST5 25 0.183 0.856 0.132 - 1C2322 FET6 26 0.179 0.561 0.131 - 1C2322 ST3 27 0.081 0.391 0.668 - 1C2322 ST2 28 0.091 0.686 0.669 - 1C2322 HO3 29 0.084 0.120 0.595 - 1C2322 HO4 30 0.181 0.230 0.205 - 1C2322 HO2 31 0.441 0.679 0.205 - 1C2322 HO1 32 0.344 0.568 0.595 - 1C2322 OHS3 33 0.101 0.122 0.499 - 1C2322 OHS4 34 0.163 0.228 0.301 - 1C2322 OH2 35 0.424 0.677 0.301 - 1C2322 OH1 36 0.362 0.570 0.499 - 1C2322 AO4 37 0.260 0.101 0.400 - 1C2322 FE23 38 0.004 0.249 0.400 - 1C2322 AO1 39 0.265 0.698 0.400 - 1C2322 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2322.itp b/package/ClayCode/data/data/UCS/CD21/C2322.itp deleted file mode 100644 index a1f0a5ec..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2322.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2322 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2322 OB11 1 -1.055442 16.000000 - 2 obos 1 C2322 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2322 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2322 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2322 OB55 5 -1.055442 16.000000 - 6 obts 1 C2322 OBT66 6 -1.174242 16.000000 - 7 obos 1 C2322 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2322 OB22 8 -1.055442 16.000000 - 9 ob 1 C2322 OB34 9 -1.055442 16.000000 - 10 ob 1 C2322 OB14 10 -1.055442 16.000000 - 11 ob 1 C2322 OB43 11 -1.055442 16.000000 - 12 obts 1 C2322 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2322 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2322 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2322 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2322 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2322 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2322 OB12 18 -1.055442 16.000000 - 19 ob 1 C2322 OB23 19 -1.055442 16.000000 - 20 ob 1 C2322 OB21 20 -1.055442 16.000000 - 21 st 1 C2322 ST1 21 2.100000 28.090000 - 22 st 1 C2322 ST4 22 2.100000 28.090000 - 23 st 1 C2322 ST7 23 2.100000 28.090000 - 24 fet 1 C2322 FET8 24 1.575000 55.850000 - 25 st 1 C2322 ST5 25 2.100000 28.090000 - 26 fet 1 C2322 FET6 26 1.575000 55.850000 - 27 st 1 C2322 ST3 27 2.100000 28.090000 - 28 st 1 C2322 ST2 28 2.100000 28.090000 - 29 ho 1 C2322 HO3 29 0.425000 1.008000 - 30 ho 1 C2322 HO4 30 0.425000 1.008000 - 31 ho 1 C2322 HO2 31 0.425000 1.008000 - 32 ho 1 C2322 HO1 32 0.425000 1.008000 - 33 ohs 1 C2322 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2322 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2322 OH2 35 -0.955440 16.000000 - 36 oh 1 C2322 OH1 36 -0.955440 16.000000 - 37 ao 1 C2322 AO4 37 1.575000 26.980000 - 38 fe2 1 C2322 FE23 38 1.360000 55.850000 - 39 ao 1 C2322 AO1 39 1.575000 26.980000 - 40 ao 1 C2322 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2323.gro b/package/ClayCode/data/data/UCS/CD21/C2323.gro deleted file mode 100644 index 52b2bee7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2323.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2323 - 40 - 1C2323OBO11 1 0.317 0.847 0.506 - 1C2323 OB44 2 -0.155 0.225 0.507 - 1C2323 OB77 3 -0.053 0.400 0.294 - 1C2323OBT88 4 -0.097 0.125 0.294 - 1C2323OBO55 5 0.202 0.848 0.294 - 1C2323OBT66 6 0.164 0.574 0.294 - 1C2323 OB33 7 0.062 0.399 0.506 - 1C2323OBO22 8 0.106 0.673 0.507 - 1C2323 OB34 9 -0.031 0.293 0.730 - 1C2323 OB14 10 0.316 0.988 0.729 - 1C2323 OB43 11 0.229 0.342 0.706 - 1C2323OBT85 12 -0.221 0.057 0.070 - 1C2323OBT78 13 -0.052 0.259 0.071 - 1C2323OBT58 14 0.035 0.008 0.095 - 1C2323OBT67 15 0.040 0.505 0.070 - 1C2323OBT56 16 0.209 0.707 0.071 - 1C2323OBT76 17 0.296 0.457 0.095 - 1C2323 OB12 18 0.229 0.742 0.730 - 1C2323 OB23 19 0.061 0.539 0.729 - 1C2323 OB21 20 0.490 0.790 0.706 - 1C2323 ST1 21 0.336 0.840 0.668 - 1C2323 ST4 22 -0.170 0.238 0.669 - 1C2323 ST7 23 -0.072 0.407 0.132 - 1C2323 FET8 24 -0.082 0.112 0.131 - 1C2323 ST5 25 0.183 0.856 0.132 - 1C2323 FET6 26 0.179 0.561 0.131 - 1C2323 ST3 27 0.081 0.391 0.668 - 1C2323 ST2 28 0.091 0.686 0.669 - 1C2323 HO3 29 0.084 0.120 0.595 - 1C2323 HO4 30 0.181 0.230 0.205 - 1C2323 HO2 31 0.441 0.679 0.205 - 1C2323 HO1 32 0.344 0.568 0.595 - 1C2323 OH3 33 0.101 0.122 0.499 - 1C2323 OH4 34 0.163 0.228 0.301 - 1C2323 OHS2 35 0.424 0.677 0.301 - 1C2323 OHS1 36 0.362 0.570 0.499 - 1C2323 AO4 37 0.260 0.101 0.400 - 1C2323 AO3 38 0.004 0.249 0.400 - 1C2323 FE21 39 0.265 0.698 0.400 - 1C2323 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2323.itp b/package/ClayCode/data/data/UCS/CD21/C2323.itp deleted file mode 100644 index 8029ad55..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2323.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2323 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2323 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2323 OB44 2 -1.055442 16.000000 - 3 ob 1 C2323 OB77 3 -1.055442 16.000000 - 4 obts 1 C2323 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2323 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2323 OBT66 6 -1.174242 16.000000 - 7 ob 1 C2323 OB33 7 -1.055442 16.000000 - 8 obos 1 C2323 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2323 OB34 9 -1.055442 16.000000 - 10 ob 1 C2323 OB14 10 -1.055442 16.000000 - 11 ob 1 C2323 OB43 11 -1.055442 16.000000 - 12 obts 1 C2323 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2323 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2323 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2323 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2323 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2323 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2323 OB12 18 -1.055442 16.000000 - 19 ob 1 C2323 OB23 19 -1.055442 16.000000 - 20 ob 1 C2323 OB21 20 -1.055442 16.000000 - 21 st 1 C2323 ST1 21 2.100000 28.090000 - 22 st 1 C2323 ST4 22 2.100000 28.090000 - 23 st 1 C2323 ST7 23 2.100000 28.090000 - 24 fet 1 C2323 FET8 24 1.575000 55.850000 - 25 st 1 C2323 ST5 25 2.100000 28.090000 - 26 fet 1 C2323 FET6 26 1.575000 55.850000 - 27 st 1 C2323 ST3 27 2.100000 28.090000 - 28 st 1 C2323 ST2 28 2.100000 28.090000 - 29 ho 1 C2323 HO3 29 0.425000 1.008000 - 30 ho 1 C2323 HO4 30 0.425000 1.008000 - 31 ho 1 C2323 HO2 31 0.425000 1.008000 - 32 ho 1 C2323 HO1 32 0.425000 1.008000 - 33 oh 1 C2323 OH3 33 -0.955440 16.000000 - 34 oh 1 C2323 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2323 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2323 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2323 AO4 37 1.575000 26.980000 - 38 ao 1 C2323 AO3 38 1.575000 26.980000 - 39 fe2 1 C2323 FE21 39 1.360000 55.850000 - 40 ao 1 C2323 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2324.gro b/package/ClayCode/data/data/UCS/CD21/C2324.gro deleted file mode 100644 index abf238bc..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2324.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2324 - 40 - 1C2324 OB11 1 0.317 0.847 0.506 - 1C2324OBO44 2 -0.155 0.225 0.507 - 1C2324OBO77 3 -0.053 0.400 0.294 - 1C2324OBT88 4 -0.097 0.125 0.294 - 1C2324 OB55 5 0.202 0.848 0.294 - 1C2324OBT66 6 0.164 0.574 0.294 - 1C2324OBO33 7 0.062 0.399 0.506 - 1C2324 OB22 8 0.106 0.673 0.507 - 1C2324 OB34 9 -0.031 0.293 0.730 - 1C2324 OB14 10 0.316 0.988 0.729 - 1C2324 OB43 11 0.229 0.342 0.706 - 1C2324OBT85 12 -0.221 0.057 0.070 - 1C2324OBT78 13 -0.052 0.259 0.071 - 1C2324OBT58 14 0.035 0.008 0.095 - 1C2324OBT67 15 0.040 0.505 0.070 - 1C2324OBT56 16 0.209 0.707 0.071 - 1C2324OBT76 17 0.296 0.457 0.095 - 1C2324 OB12 18 0.229 0.742 0.730 - 1C2324 OB23 19 0.061 0.539 0.729 - 1C2324 OB21 20 0.490 0.790 0.706 - 1C2324 ST1 21 0.336 0.840 0.668 - 1C2324 ST4 22 -0.170 0.238 0.669 - 1C2324 ST7 23 -0.072 0.407 0.132 - 1C2324 FET8 24 -0.082 0.112 0.131 - 1C2324 ST5 25 0.183 0.856 0.132 - 1C2324 FET6 26 0.179 0.561 0.131 - 1C2324 ST3 27 0.081 0.391 0.668 - 1C2324 ST2 28 0.091 0.686 0.669 - 1C2324 HO3 29 0.084 0.120 0.595 - 1C2324 HO4 30 0.181 0.230 0.205 - 1C2324 HO2 31 0.441 0.679 0.205 - 1C2324 HO1 32 0.344 0.568 0.595 - 1C2324 OHS3 33 0.101 0.122 0.499 - 1C2324 OHS4 34 0.163 0.228 0.301 - 1C2324 OH2 35 0.424 0.677 0.301 - 1C2324 OH1 36 0.362 0.570 0.499 - 1C2324 AO4 37 0.260 0.101 0.400 - 1C2324 MGO3 38 0.004 0.249 0.400 - 1C2324 AO1 39 0.265 0.698 0.400 - 1C2324 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2324.itp b/package/ClayCode/data/data/UCS/CD21/C2324.itp deleted file mode 100644 index 79d23f18..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2324.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2324 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2324 OB11 1 -1.055442 16.000000 - 2 obos 1 C2324 OBO44 2 -1.186242 16.000000 - 3 obos 1 C2324 OBO77 3 -1.186242 16.000000 - 4 obts 1 C2324 OBT88 4 -1.174242 16.000000 - 5 ob 1 C2324 OB55 5 -1.055442 16.000000 - 6 obts 1 C2324 OBT66 6 -1.174242 16.000000 - 7 obos 1 C2324 OBO33 7 -1.186242 16.000000 - 8 ob 1 C2324 OB22 8 -1.055442 16.000000 - 9 ob 1 C2324 OB34 9 -1.055442 16.000000 - 10 ob 1 C2324 OB14 10 -1.055442 16.000000 - 11 ob 1 C2324 OB43 11 -1.055442 16.000000 - 12 obts 1 C2324 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2324 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2324 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2324 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2324 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2324 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2324 OB12 18 -1.055442 16.000000 - 19 ob 1 C2324 OB23 19 -1.055442 16.000000 - 20 ob 1 C2324 OB21 20 -1.055442 16.000000 - 21 st 1 C2324 ST1 21 2.100000 28.090000 - 22 st 1 C2324 ST4 22 2.100000 28.090000 - 23 st 1 C2324 ST7 23 2.100000 28.090000 - 24 fet 1 C2324 FET8 24 1.575000 55.850000 - 25 st 1 C2324 ST5 25 2.100000 28.090000 - 26 fet 1 C2324 FET6 26 1.575000 55.850000 - 27 st 1 C2324 ST3 27 2.100000 28.090000 - 28 st 1 C2324 ST2 28 2.100000 28.090000 - 29 ho 1 C2324 HO3 29 0.425000 1.008000 - 30 ho 1 C2324 HO4 30 0.425000 1.008000 - 31 ho 1 C2324 HO2 31 0.425000 1.008000 - 32 ho 1 C2324 HO1 32 0.425000 1.008000 - 33 ohs 1 C2324 OHS3 33 -1.086240 16.000000 - 34 ohs 1 C2324 OHS4 34 -1.086240 16.000000 - 35 oh 1 C2324 OH2 35 -0.955440 16.000000 - 36 oh 1 C2324 OH1 36 -0.955440 16.000000 - 37 ao 1 C2324 AO4 37 1.575000 26.980000 - 38 mgo 1 C2324 MGO3 38 1.360000 24.310000 - 39 ao 1 C2324 AO1 39 1.575000 26.980000 - 40 ao 1 C2324 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2325.gro b/package/ClayCode/data/data/UCS/CD21/C2325.gro deleted file mode 100644 index 51cbf9fd..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2325.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2325 - 40 - 1C2325OBO11 1 0.317 0.847 0.506 - 1C2325 OB44 2 -0.155 0.225 0.507 - 1C2325 OB77 3 -0.053 0.400 0.294 - 1C2325OBT88 4 -0.097 0.125 0.294 - 1C2325OBO55 5 0.202 0.848 0.294 - 1C2325OBT66 6 0.164 0.574 0.294 - 1C2325 OB33 7 0.062 0.399 0.506 - 1C2325OBO22 8 0.106 0.673 0.507 - 1C2325 OB34 9 -0.031 0.293 0.730 - 1C2325 OB14 10 0.316 0.988 0.729 - 1C2325 OB43 11 0.229 0.342 0.706 - 1C2325OBT85 12 -0.221 0.057 0.070 - 1C2325OBT78 13 -0.052 0.259 0.071 - 1C2325OBT58 14 0.035 0.008 0.095 - 1C2325OBT67 15 0.040 0.505 0.070 - 1C2325OBT56 16 0.209 0.707 0.071 - 1C2325OBT76 17 0.296 0.457 0.095 - 1C2325 OB12 18 0.229 0.742 0.730 - 1C2325 OB23 19 0.061 0.539 0.729 - 1C2325 OB21 20 0.490 0.790 0.706 - 1C2325 ST1 21 0.336 0.840 0.668 - 1C2325 ST4 22 -0.170 0.238 0.669 - 1C2325 ST7 23 -0.072 0.407 0.132 - 1C2325 FET8 24 -0.082 0.112 0.131 - 1C2325 ST5 25 0.183 0.856 0.132 - 1C2325 FET6 26 0.179 0.561 0.131 - 1C2325 ST3 27 0.081 0.391 0.668 - 1C2325 ST2 28 0.091 0.686 0.669 - 1C2325 HO3 29 0.084 0.120 0.595 - 1C2325 HO4 30 0.181 0.230 0.205 - 1C2325 HO2 31 0.441 0.679 0.205 - 1C2325 HO1 32 0.344 0.568 0.595 - 1C2325 OH3 33 0.101 0.122 0.499 - 1C2325 OH4 34 0.163 0.228 0.301 - 1C2325 OHS2 35 0.424 0.677 0.301 - 1C2325 OHS1 36 0.362 0.570 0.499 - 1C2325 AO4 37 0.260 0.101 0.400 - 1C2325 AO3 38 0.004 0.249 0.400 - 1C2325 MGO1 39 0.265 0.698 0.400 - 1C2325 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2325.itp b/package/ClayCode/data/data/UCS/CD21/C2325.itp deleted file mode 100644 index 92d13fb0..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2325.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2325 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2325 OBO11 1 -1.186242 16.000000 - 2 ob 1 C2325 OB44 2 -1.055442 16.000000 - 3 ob 1 C2325 OB77 3 -1.055442 16.000000 - 4 obts 1 C2325 OBT88 4 -1.174242 16.000000 - 5 obos 1 C2325 OBO55 5 -1.186242 16.000000 - 6 obts 1 C2325 OBT66 6 -1.174242 16.000000 - 7 ob 1 C2325 OB33 7 -1.055442 16.000000 - 8 obos 1 C2325 OBO22 8 -1.186242 16.000000 - 9 ob 1 C2325 OB34 9 -1.055442 16.000000 - 10 ob 1 C2325 OB14 10 -1.055442 16.000000 - 11 ob 1 C2325 OB43 11 -1.055442 16.000000 - 12 obts 1 C2325 OBT85 12 -1.174242 16.000000 - 13 obts 1 C2325 OBT78 13 -1.174242 16.000000 - 14 obts 1 C2325 OBT58 14 -1.174242 16.000000 - 15 obts 1 C2325 OBT67 15 -1.174242 16.000000 - 16 obts 1 C2325 OBT56 16 -1.174242 16.000000 - 17 obts 1 C2325 OBT76 17 -1.174242 16.000000 - 18 ob 1 C2325 OB12 18 -1.055442 16.000000 - 19 ob 1 C2325 OB23 19 -1.055442 16.000000 - 20 ob 1 C2325 OB21 20 -1.055442 16.000000 - 21 st 1 C2325 ST1 21 2.100000 28.090000 - 22 st 1 C2325 ST4 22 2.100000 28.090000 - 23 st 1 C2325 ST7 23 2.100000 28.090000 - 24 fet 1 C2325 FET8 24 1.575000 55.850000 - 25 st 1 C2325 ST5 25 2.100000 28.090000 - 26 fet 1 C2325 FET6 26 1.575000 55.850000 - 27 st 1 C2325 ST3 27 2.100000 28.090000 - 28 st 1 C2325 ST2 28 2.100000 28.090000 - 29 ho 1 C2325 HO3 29 0.425000 1.008000 - 30 ho 1 C2325 HO4 30 0.425000 1.008000 - 31 ho 1 C2325 HO2 31 0.425000 1.008000 - 32 ho 1 C2325 HO1 32 0.425000 1.008000 - 33 oh 1 C2325 OH3 33 -0.955440 16.000000 - 34 oh 1 C2325 OH4 34 -0.955440 16.000000 - 35 ohs 1 C2325 OHS2 35 -1.086240 16.000000 - 36 ohs 1 C2325 OHS1 36 -1.086240 16.000000 - 37 ao 1 C2325 AO4 37 1.575000 26.980000 - 38 ao 1 C2325 AO3 38 1.575000 26.980000 - 39 mgo 1 C2325 MGO1 39 1.360000 24.310000 - 40 ao 1 C2325 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2326.gro b/package/ClayCode/data/data/UCS/CD21/C2326.gro deleted file mode 100644 index 71467a36..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2326.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2326 - 40 - 1C2326 OB11 1 0.317 0.847 0.506 - 1C2326 OB44 2 -0.155 0.225 0.507 - 1C2326 OB77 3 -0.053 0.400 0.294 - 1C2326OBT88 4 -0.097 0.125 0.294 - 1C2326 OB55 5 0.202 0.848 0.294 - 1C2326 OB66 6 0.164 0.574 0.294 - 1C2326 OB33 7 0.062 0.399 0.506 - 1C2326 OB22 8 0.106 0.673 0.507 - 1C2326 OB34 9 -0.031 0.293 0.730 - 1C2326 OB14 10 0.316 0.988 0.729 - 1C2326 OB43 11 0.229 0.342 0.706 - 1C2326OBT85 12 -0.221 0.057 0.070 - 1C2326OBT78 13 -0.052 0.259 0.071 - 1C2326OBT58 14 0.035 0.008 0.095 - 1C2326 OB67 15 0.040 0.505 0.070 - 1C2326 OB56 16 0.209 0.707 0.071 - 1C2326 OB76 17 0.296 0.457 0.095 - 1C2326 OB12 18 0.229 0.742 0.730 - 1C2326 OB23 19 0.061 0.539 0.729 - 1C2326 OB21 20 0.490 0.790 0.706 - 1C2326 ST1 21 0.336 0.840 0.668 - 1C2326 ST4 22 -0.170 0.238 0.669 - 1C2326 ST7 23 -0.072 0.407 0.132 - 1C2326 FET8 24 -0.082 0.112 0.131 - 1C2326 ST5 25 0.183 0.856 0.132 - 1C2326 ST6 26 0.179 0.561 0.131 - 1C2326 ST3 27 0.081 0.391 0.668 - 1C2326 ST2 28 0.091 0.686 0.669 - 1C2326 HO3 29 0.084 0.120 0.595 - 1C2326 HO4 30 0.181 0.230 0.205 - 1C2326 HO2 31 0.441 0.679 0.205 - 1C2326 HO1 32 0.344 0.568 0.595 - 1C2326 OH3 33 0.101 0.122 0.499 - 1C2326 OH4 34 0.163 0.228 0.301 - 1C2326 OH2 35 0.424 0.677 0.301 - 1C2326 OH1 36 0.362 0.570 0.499 - 1C2326 AO4 37 0.260 0.101 0.400 - 1C2326 FEO3 38 0.004 0.249 0.400 - 1C2326 FEO1 39 0.265 0.698 0.400 - 1C2326 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2326.itp b/package/ClayCode/data/data/UCS/CD21/C2326.itp deleted file mode 100644 index f3226286..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2326.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2326 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2326 OB11 1 -1.049992 16.000000 - 2 ob 1 C2326 OB44 2 -1.049992 16.000000 - 3 ob 1 C2326 OB77 3 -1.049992 16.000000 - 4 obts 1 C2326 OBT88 4 -1.168792 16.000000 - 5 ob 1 C2326 OB55 5 -1.049992 16.000000 - 6 ob 1 C2326 OB66 6 -1.049992 16.000000 - 7 ob 1 C2326 OB33 7 -1.049992 16.000000 - 8 ob 1 C2326 OB22 8 -1.049992 16.000000 - 9 ob 1 C2326 OB34 9 -1.049992 16.000000 - 10 ob 1 C2326 OB14 10 -1.049992 16.000000 - 11 ob 1 C2326 OB43 11 -1.049992 16.000000 - 12 obts 1 C2326 OBT85 12 -1.168792 16.000000 - 13 obts 1 C2326 OBT78 13 -1.168792 16.000000 - 14 obts 1 C2326 OBT58 14 -1.168792 16.000000 - 15 ob 1 C2326 OB67 15 -1.049992 16.000000 - 16 ob 1 C2326 OB56 16 -1.049992 16.000000 - 17 ob 1 C2326 OB76 17 -1.049992 16.000000 - 18 ob 1 C2326 OB12 18 -1.049992 16.000000 - 19 ob 1 C2326 OB23 19 -1.049992 16.000000 - 20 ob 1 C2326 OB21 20 -1.049992 16.000000 - 21 st 1 C2326 ST1 21 2.100000 28.090000 - 22 st 1 C2326 ST4 22 2.100000 28.090000 - 23 st 1 C2326 ST7 23 2.100000 28.090000 - 24 fet 1 C2326 FET8 24 1.575000 55.850000 - 25 st 1 C2326 ST5 25 2.100000 28.090000 - 26 st 1 C2326 ST6 26 2.100000 28.090000 - 27 st 1 C2326 ST3 27 2.100000 28.090000 - 28 st 1 C2326 ST2 28 2.100000 28.090000 - 29 ho 1 C2326 HO3 29 0.425000 1.008000 - 30 ho 1 C2326 HO4 30 0.425000 1.008000 - 31 ho 1 C2326 HO2 31 0.425000 1.008000 - 32 ho 1 C2326 HO1 32 0.425000 1.008000 - 33 oh 1 C2326 OH3 33 -0.949990 16.000000 - 34 oh 1 C2326 OH4 34 -0.949990 16.000000 - 35 oh 1 C2326 OH2 35 -0.949990 16.000000 - 36 oh 1 C2326 OH1 36 -0.949990 16.000000 - 37 ao 1 C2326 AO4 37 1.575000 26.980000 - 38 feo 1 C2326 FEO3 38 1.575000 55.850000 - 39 feo 1 C2326 FEO1 39 1.575000 55.850000 - 40 ao 1 C2326 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2327.gro b/package/ClayCode/data/data/UCS/CD21/C2327.gro deleted file mode 100644 index df3067a7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2327.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2327 - 40 - 1C2327OBO11 1 0.317 0.847 0.506 - 1C2327 OB44 2 -0.155 0.225 0.507 - 1C2327 OB77 3 -0.053 0.400 0.294 - 1C2327OBT88 4 -0.097 0.125 0.294 - 1C2327OBO55 5 0.202 0.848 0.294 - 1C2327OBO66 6 0.164 0.574 0.294 - 1C2327 OB33 7 0.062 0.399 0.506 - 1C2327OBO22 8 0.106 0.673 0.507 - 1C2327 OB34 9 -0.031 0.293 0.730 - 1C2327 OB14 10 0.316 0.988 0.729 - 1C2327 OB43 11 0.229 0.342 0.706 - 1C2327OBT85 12 -0.221 0.057 0.070 - 1C2327OBT78 13 -0.052 0.259 0.071 - 1C2327OBT58 14 0.035 0.008 0.095 - 1C2327 OB67 15 0.040 0.505 0.070 - 1C2327 OB56 16 0.209 0.707 0.071 - 1C2327 OB76 17 0.296 0.457 0.095 - 1C2327 OB12 18 0.229 0.742 0.730 - 1C2327 OB23 19 0.061 0.539 0.729 - 1C2327 OB21 20 0.490 0.790 0.706 - 1C2327 ST1 21 0.336 0.840 0.668 - 1C2327 ST4 22 -0.170 0.238 0.669 - 1C2327 ST7 23 -0.072 0.407 0.132 - 1C2327 FET8 24 -0.082 0.112 0.131 - 1C2327 ST5 25 0.183 0.856 0.132 - 1C2327 ST6 26 0.179 0.561 0.131 - 1C2327 ST3 27 0.081 0.391 0.668 - 1C2327 ST2 28 0.091 0.686 0.669 - 1C2327 HO3 29 0.084 0.120 0.595 - 1C2327 HO4 30 0.181 0.230 0.205 - 1C2327 HO2 31 0.441 0.679 0.205 - 1C2327 HO1 32 0.344 0.568 0.595 - 1C2327 OH3 33 0.101 0.122 0.499 - 1C2327 OH4 34 0.163 0.228 0.301 - 1C2327 OHS2 35 0.424 0.677 0.301 - 1C2327 OHS1 36 0.362 0.570 0.499 - 1C2327 AO4 37 0.260 0.101 0.400 - 1C2327 FEO3 38 0.004 0.249 0.400 - 1C2327 FE21 39 0.265 0.698 0.400 - 1C2327 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2327.itp b/package/ClayCode/data/data/UCS/CD21/C2327.itp deleted file mode 100644 index aa1f0474..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2327.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2327 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2327 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2327 OB44 2 -1.050000 16.000000 - 3 ob 1 C2327 OB77 3 -1.050000 16.000000 - 4 obts 1 C2327 OBT88 4 -1.168800 16.000000 - 5 obos 1 C2327 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2327 OBO66 6 -1.180800 16.000000 - 7 ob 1 C2327 OB33 7 -1.050000 16.000000 - 8 obos 1 C2327 OBO22 8 -1.180800 16.000000 - 9 ob 1 C2327 OB34 9 -1.050000 16.000000 - 10 ob 1 C2327 OB14 10 -1.050000 16.000000 - 11 ob 1 C2327 OB43 11 -1.050000 16.000000 - 12 obts 1 C2327 OBT85 12 -1.168800 16.000000 - 13 obts 1 C2327 OBT78 13 -1.168800 16.000000 - 14 obts 1 C2327 OBT58 14 -1.168800 16.000000 - 15 ob 1 C2327 OB67 15 -1.050000 16.000000 - 16 ob 1 C2327 OB56 16 -1.050000 16.000000 - 17 ob 1 C2327 OB76 17 -1.050000 16.000000 - 18 ob 1 C2327 OB12 18 -1.050000 16.000000 - 19 ob 1 C2327 OB23 19 -1.050000 16.000000 - 20 ob 1 C2327 OB21 20 -1.050000 16.000000 - 21 st 1 C2327 ST1 21 2.100000 28.090000 - 22 st 1 C2327 ST4 22 2.100000 28.090000 - 23 st 1 C2327 ST7 23 2.100000 28.090000 - 24 fet 1 C2327 FET8 24 1.575000 55.850000 - 25 st 1 C2327 ST5 25 2.100000 28.090000 - 26 st 1 C2327 ST6 26 2.100000 28.090000 - 27 st 1 C2327 ST3 27 2.100000 28.090000 - 28 st 1 C2327 ST2 28 2.100000 28.090000 - 29 ho 1 C2327 HO3 29 0.425000 1.008000 - 30 ho 1 C2327 HO4 30 0.425000 1.008000 - 31 ho 1 C2327 HO2 31 0.425000 1.008000 - 32 ho 1 C2327 HO1 32 0.425000 1.008000 - 33 oh 1 C2327 OH3 33 -0.950000 16.000000 - 34 oh 1 C2327 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2327 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2327 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2327 AO4 37 1.575000 26.980000 - 38 feo 1 C2327 FEO3 38 1.575000 55.850000 - 39 fe2 1 C2327 FE21 39 1.360000 55.850000 - 40 ao 1 C2327 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2328.gro b/package/ClayCode/data/data/UCS/CD21/C2328.gro deleted file mode 100644 index 1a9aa7b5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2328.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2328 - 40 - 1C2328OBO11 1 0.317 0.847 0.506 - 1C2328 OB44 2 -0.155 0.225 0.507 - 1C2328 OB77 3 -0.053 0.400 0.294 - 1C2328OBT88 4 -0.097 0.125 0.294 - 1C2328OBO55 5 0.202 0.848 0.294 - 1C2328OBO66 6 0.164 0.574 0.294 - 1C2328 OB33 7 0.062 0.399 0.506 - 1C2328OBO22 8 0.106 0.673 0.507 - 1C2328 OB34 9 -0.031 0.293 0.730 - 1C2328 OB14 10 0.316 0.988 0.729 - 1C2328 OB43 11 0.229 0.342 0.706 - 1C2328OBT85 12 -0.221 0.057 0.070 - 1C2328OBT78 13 -0.052 0.259 0.071 - 1C2328OBT58 14 0.035 0.008 0.095 - 1C2328 OB67 15 0.040 0.505 0.070 - 1C2328 OB56 16 0.209 0.707 0.071 - 1C2328 OB76 17 0.296 0.457 0.095 - 1C2328 OB12 18 0.229 0.742 0.730 - 1C2328 OB23 19 0.061 0.539 0.729 - 1C2328 OB21 20 0.490 0.790 0.706 - 1C2328 ST1 21 0.336 0.840 0.668 - 1C2328 ST4 22 -0.170 0.238 0.669 - 1C2328 ST7 23 -0.072 0.407 0.132 - 1C2328 FET8 24 -0.082 0.112 0.131 - 1C2328 ST5 25 0.183 0.856 0.132 - 1C2328 ST6 26 0.179 0.561 0.131 - 1C2328 ST3 27 0.081 0.391 0.668 - 1C2328 ST2 28 0.091 0.686 0.669 - 1C2328 HO3 29 0.084 0.120 0.595 - 1C2328 HO4 30 0.181 0.230 0.205 - 1C2328 HO2 31 0.441 0.679 0.205 - 1C2328 HO1 32 0.344 0.568 0.595 - 1C2328 OH3 33 0.101 0.122 0.499 - 1C2328 OH4 34 0.163 0.228 0.301 - 1C2328 OHS2 35 0.424 0.677 0.301 - 1C2328 OHS1 36 0.362 0.570 0.499 - 1C2328 AO4 37 0.260 0.101 0.400 - 1C2328 FEO3 38 0.004 0.249 0.400 - 1C2328 MGO1 39 0.265 0.698 0.400 - 1C2328 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2328.itp b/package/ClayCode/data/data/UCS/CD21/C2328.itp deleted file mode 100644 index f8e7de04..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2328.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2328 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2328 OBO11 1 -1.180800 16.000000 - 2 ob 1 C2328 OB44 2 -1.050000 16.000000 - 3 ob 1 C2328 OB77 3 -1.050000 16.000000 - 4 obts 1 C2328 OBT88 4 -1.168800 16.000000 - 5 obos 1 C2328 OBO55 5 -1.180800 16.000000 - 6 obos 1 C2328 OBO66 6 -1.180800 16.000000 - 7 ob 1 C2328 OB33 7 -1.050000 16.000000 - 8 obos 1 C2328 OBO22 8 -1.180800 16.000000 - 9 ob 1 C2328 OB34 9 -1.050000 16.000000 - 10 ob 1 C2328 OB14 10 -1.050000 16.000000 - 11 ob 1 C2328 OB43 11 -1.050000 16.000000 - 12 obts 1 C2328 OBT85 12 -1.168800 16.000000 - 13 obts 1 C2328 OBT78 13 -1.168800 16.000000 - 14 obts 1 C2328 OBT58 14 -1.168800 16.000000 - 15 ob 1 C2328 OB67 15 -1.050000 16.000000 - 16 ob 1 C2328 OB56 16 -1.050000 16.000000 - 17 ob 1 C2328 OB76 17 -1.050000 16.000000 - 18 ob 1 C2328 OB12 18 -1.050000 16.000000 - 19 ob 1 C2328 OB23 19 -1.050000 16.000000 - 20 ob 1 C2328 OB21 20 -1.050000 16.000000 - 21 st 1 C2328 ST1 21 2.100000 28.090000 - 22 st 1 C2328 ST4 22 2.100000 28.090000 - 23 st 1 C2328 ST7 23 2.100000 28.090000 - 24 fet 1 C2328 FET8 24 1.575000 55.850000 - 25 st 1 C2328 ST5 25 2.100000 28.090000 - 26 st 1 C2328 ST6 26 2.100000 28.090000 - 27 st 1 C2328 ST3 27 2.100000 28.090000 - 28 st 1 C2328 ST2 28 2.100000 28.090000 - 29 ho 1 C2328 HO3 29 0.425000 1.008000 - 30 ho 1 C2328 HO4 30 0.425000 1.008000 - 31 ho 1 C2328 HO2 31 0.425000 1.008000 - 32 ho 1 C2328 HO1 32 0.425000 1.008000 - 33 oh 1 C2328 OH3 33 -0.950000 16.000000 - 34 oh 1 C2328 OH4 34 -0.950000 16.000000 - 35 ohs 1 C2328 OHS2 35 -1.080800 16.000000 - 36 ohs 1 C2328 OHS1 36 -1.080800 16.000000 - 37 ao 1 C2328 AO4 37 1.575000 26.980000 - 38 feo 1 C2328 FEO3 38 1.575000 55.850000 - 39 mgo 1 C2328 MGO1 39 1.360000 24.310000 - 40 ao 1 C2328 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2329.gro b/package/ClayCode/data/data/UCS/CD21/C2329.gro deleted file mode 100644 index f05e0d14..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2329.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2329 - 40 - 1C2329 OB11 1 0.317 0.847 0.506 - 1C2329OBO44 2 -0.155 0.225 0.507 - 1C2329OBO77 3 -0.053 0.400 0.294 - 1C2329OBT88 4 -0.097 0.125 0.294 - 1C2329 OB55 5 0.202 0.848 0.294 - 1C2329 OB66 6 0.164 0.574 0.294 - 1C2329OBO33 7 0.062 0.399 0.506 - 1C2329 OB22 8 0.106 0.673 0.507 - 1C2329 OB34 9 -0.031 0.293 0.730 - 1C2329 OB14 10 0.316 0.988 0.729 - 1C2329 OB43 11 0.229 0.342 0.706 - 1C2329OBT85 12 -0.221 0.057 0.070 - 1C2329OBT78 13 -0.052 0.259 0.071 - 1C2329OBT58 14 0.035 0.008 0.095 - 1C2329 OB67 15 0.040 0.505 0.070 - 1C2329 OB56 16 0.209 0.707 0.071 - 1C2329 OB76 17 0.296 0.457 0.095 - 1C2329 OB12 18 0.229 0.742 0.730 - 1C2329 OB23 19 0.061 0.539 0.729 - 1C2329 OB21 20 0.490 0.790 0.706 - 1C2329 ST1 21 0.336 0.840 0.668 - 1C2329 ST4 22 -0.170 0.238 0.669 - 1C2329 ST7 23 -0.072 0.407 0.132 - 1C2329 FET8 24 -0.082 0.112 0.131 - 1C2329 ST5 25 0.183 0.856 0.132 - 1C2329 ST6 26 0.179 0.561 0.131 - 1C2329 ST3 27 0.081 0.391 0.668 - 1C2329 ST2 28 0.091 0.686 0.669 - 1C2329 HO3 29 0.084 0.120 0.595 - 1C2329 HO4 30 0.181 0.230 0.205 - 1C2329 HO2 31 0.441 0.679 0.205 - 1C2329 HO1 32 0.344 0.568 0.595 - 1C2329 OHS3 33 0.101 0.122 0.499 - 1C2329 OHS4 34 0.163 0.228 0.301 - 1C2329 OH2 35 0.424 0.677 0.301 - 1C2329 OH1 36 0.362 0.570 0.499 - 1C2329 AO4 37 0.260 0.101 0.400 - 1C2329 FE23 38 0.004 0.249 0.400 - 1C2329 FEO1 39 0.265 0.698 0.400 - 1C2329 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2329.itp b/package/ClayCode/data/data/UCS/CD21/C2329.itp deleted file mode 100644 index 95449627..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2329.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2329 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2329 OB11 1 -1.055450 16.000000 - 2 obos 1 C2329 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2329 OBO77 3 -1.186250 16.000000 - 4 obts 1 C2329 OBT88 4 -1.174250 16.000000 - 5 ob 1 C2329 OB55 5 -1.055450 16.000000 - 6 ob 1 C2329 OB66 6 -1.055450 16.000000 - 7 obos 1 C2329 OBO33 7 -1.186250 16.000000 - 8 ob 1 C2329 OB22 8 -1.055450 16.000000 - 9 ob 1 C2329 OB34 9 -1.055450 16.000000 - 10 ob 1 C2329 OB14 10 -1.055450 16.000000 - 11 ob 1 C2329 OB43 11 -1.055450 16.000000 - 12 obts 1 C2329 OBT85 12 -1.174250 16.000000 - 13 obts 1 C2329 OBT78 13 -1.174250 16.000000 - 14 obts 1 C2329 OBT58 14 -1.174250 16.000000 - 15 ob 1 C2329 OB67 15 -1.055450 16.000000 - 16 ob 1 C2329 OB56 16 -1.055450 16.000000 - 17 ob 1 C2329 OB76 17 -1.055450 16.000000 - 18 ob 1 C2329 OB12 18 -1.055450 16.000000 - 19 ob 1 C2329 OB23 19 -1.055450 16.000000 - 20 ob 1 C2329 OB21 20 -1.055450 16.000000 - 21 st 1 C2329 ST1 21 2.100000 28.090000 - 22 st 1 C2329 ST4 22 2.100000 28.090000 - 23 st 1 C2329 ST7 23 2.100000 28.090000 - 24 fet 1 C2329 FET8 24 1.575000 55.850000 - 25 st 1 C2329 ST5 25 2.100000 28.090000 - 26 st 1 C2329 ST6 26 2.100000 28.090000 - 27 st 1 C2329 ST3 27 2.100000 28.090000 - 28 st 1 C2329 ST2 28 2.100000 28.090000 - 29 ho 1 C2329 HO3 29 0.425000 1.008000 - 30 ho 1 C2329 HO4 30 0.425000 1.008000 - 31 ho 1 C2329 HO2 31 0.425000 1.008000 - 32 ho 1 C2329 HO1 32 0.425000 1.008000 - 33 ohs 1 C2329 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2329 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2329 OH2 35 -0.955450 16.000000 - 36 oh 1 C2329 OH1 36 -0.955450 16.000000 - 37 ao 1 C2329 AO4 37 1.575000 26.980000 - 38 fe2 1 C2329 FE23 38 1.360000 55.850000 - 39 feo 1 C2329 FEO1 39 1.575000 55.850000 - 40 ao 1 C2329 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2330.gro b/package/ClayCode/data/data/UCS/CD21/C2330.gro deleted file mode 100644 index 66291d44..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2330.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2330 - 40 - 1C2330 OB11 1 0.317 0.847 0.506 - 1C2330OBO44 2 -0.155 0.225 0.507 - 1C2330OBO77 3 -0.053 0.400 0.294 - 1C2330OBT88 4 -0.097 0.125 0.294 - 1C2330 OB55 5 0.202 0.848 0.294 - 1C2330 OB66 6 0.164 0.574 0.294 - 1C2330OBO33 7 0.062 0.399 0.506 - 1C2330 OB22 8 0.106 0.673 0.507 - 1C2330 OB34 9 -0.031 0.293 0.730 - 1C2330 OB14 10 0.316 0.988 0.729 - 1C2330 OB43 11 0.229 0.342 0.706 - 1C2330OBT85 12 -0.221 0.057 0.070 - 1C2330OBT78 13 -0.052 0.259 0.071 - 1C2330OBT58 14 0.035 0.008 0.095 - 1C2330 OB67 15 0.040 0.505 0.070 - 1C2330 OB56 16 0.209 0.707 0.071 - 1C2330 OB76 17 0.296 0.457 0.095 - 1C2330 OB12 18 0.229 0.742 0.730 - 1C2330 OB23 19 0.061 0.539 0.729 - 1C2330 OB21 20 0.490 0.790 0.706 - 1C2330 ST1 21 0.336 0.840 0.668 - 1C2330 ST4 22 -0.170 0.238 0.669 - 1C2330 ST7 23 -0.072 0.407 0.132 - 1C2330 FET8 24 -0.082 0.112 0.131 - 1C2330 ST5 25 0.183 0.856 0.132 - 1C2330 ST6 26 0.179 0.561 0.131 - 1C2330 ST3 27 0.081 0.391 0.668 - 1C2330 ST2 28 0.091 0.686 0.669 - 1C2330 HO3 29 0.084 0.120 0.595 - 1C2330 HO4 30 0.181 0.230 0.205 - 1C2330 HO2 31 0.441 0.679 0.205 - 1C2330 HO1 32 0.344 0.568 0.595 - 1C2330 OHS3 33 0.101 0.122 0.499 - 1C2330 OHS4 34 0.163 0.228 0.301 - 1C2330 OH2 35 0.424 0.677 0.301 - 1C2330 OH1 36 0.362 0.570 0.499 - 1C2330 AO4 37 0.260 0.101 0.400 - 1C2330 MGO3 38 0.004 0.249 0.400 - 1C2330 FEO1 39 0.265 0.698 0.400 - 1C2330 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2330.itp b/package/ClayCode/data/data/UCS/CD21/C2330.itp deleted file mode 100644 index 65b27ca7..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2330.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2330 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2330 OB11 1 -1.055450 16.000000 - 2 obos 1 C2330 OBO44 2 -1.186250 16.000000 - 3 obos 1 C2330 OBO77 3 -1.186250 16.000000 - 4 obts 1 C2330 OBT88 4 -1.174250 16.000000 - 5 ob 1 C2330 OB55 5 -1.055450 16.000000 - 6 ob 1 C2330 OB66 6 -1.055450 16.000000 - 7 obos 1 C2330 OBO33 7 -1.186250 16.000000 - 8 ob 1 C2330 OB22 8 -1.055450 16.000000 - 9 ob 1 C2330 OB34 9 -1.055450 16.000000 - 10 ob 1 C2330 OB14 10 -1.055450 16.000000 - 11 ob 1 C2330 OB43 11 -1.055450 16.000000 - 12 obts 1 C2330 OBT85 12 -1.174250 16.000000 - 13 obts 1 C2330 OBT78 13 -1.174250 16.000000 - 14 obts 1 C2330 OBT58 14 -1.174250 16.000000 - 15 ob 1 C2330 OB67 15 -1.055450 16.000000 - 16 ob 1 C2330 OB56 16 -1.055450 16.000000 - 17 ob 1 C2330 OB76 17 -1.055450 16.000000 - 18 ob 1 C2330 OB12 18 -1.055450 16.000000 - 19 ob 1 C2330 OB23 19 -1.055450 16.000000 - 20 ob 1 C2330 OB21 20 -1.055450 16.000000 - 21 st 1 C2330 ST1 21 2.100000 28.090000 - 22 st 1 C2330 ST4 22 2.100000 28.090000 - 23 st 1 C2330 ST7 23 2.100000 28.090000 - 24 fet 1 C2330 FET8 24 1.575000 55.850000 - 25 st 1 C2330 ST5 25 2.100000 28.090000 - 26 st 1 C2330 ST6 26 2.100000 28.090000 - 27 st 1 C2330 ST3 27 2.100000 28.090000 - 28 st 1 C2330 ST2 28 2.100000 28.090000 - 29 ho 1 C2330 HO3 29 0.425000 1.008000 - 30 ho 1 C2330 HO4 30 0.425000 1.008000 - 31 ho 1 C2330 HO2 31 0.425000 1.008000 - 32 ho 1 C2330 HO1 32 0.425000 1.008000 - 33 ohs 1 C2330 OHS3 33 -1.086250 16.000000 - 34 ohs 1 C2330 OHS4 34 -1.086250 16.000000 - 35 oh 1 C2330 OH2 35 -0.955450 16.000000 - 36 oh 1 C2330 OH1 36 -0.955450 16.000000 - 37 ao 1 C2330 AO4 37 1.575000 26.980000 - 38 mgo 1 C2330 MGO3 38 1.360000 24.310000 - 39 feo 1 C2330 FEO1 39 1.575000 55.850000 - 40 ao 1 C2330 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2331.gro b/package/ClayCode/data/data/UCS/CD21/C2331.gro deleted file mode 100644 index 80943ce8..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2331.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2331 - 40 - 1C2331OBO11 1 0.317 0.847 0.506 - 1C2331OBO44 2 -0.155 0.225 0.507 - 1C2331OBO77 3 -0.053 0.400 0.294 - 1C2331OBT88 4 -0.097 0.125 0.294 - 1C2331OBO55 5 0.202 0.848 0.294 - 1C2331OBO66 6 0.164 0.574 0.294 - 1C2331OBO33 7 0.062 0.399 0.506 - 1C2331OBO22 8 0.106 0.673 0.507 - 1C2331 OB34 9 -0.031 0.293 0.730 - 1C2331 OB14 10 0.316 0.988 0.729 - 1C2331 OB43 11 0.229 0.342 0.706 - 1C2331OBT85 12 -0.221 0.057 0.070 - 1C2331OBT78 13 -0.052 0.259 0.071 - 1C2331OBT58 14 0.035 0.008 0.095 - 1C2331 OB67 15 0.040 0.505 0.070 - 1C2331 OB56 16 0.209 0.707 0.071 - 1C2331 OB76 17 0.296 0.457 0.095 - 1C2331 OB12 18 0.229 0.742 0.730 - 1C2331 OB23 19 0.061 0.539 0.729 - 1C2331 OB21 20 0.490 0.790 0.706 - 1C2331 ST1 21 0.336 0.840 0.668 - 1C2331 ST4 22 -0.170 0.238 0.669 - 1C2331 ST7 23 -0.072 0.407 0.132 - 1C2331 FET8 24 -0.082 0.112 0.131 - 1C2331 ST5 25 0.183 0.856 0.132 - 1C2331 ST6 26 0.179 0.561 0.131 - 1C2331 ST3 27 0.081 0.391 0.668 - 1C2331 ST2 28 0.091 0.686 0.669 - 1C2331 HO3 29 0.084 0.120 0.595 - 1C2331 HO4 30 0.181 0.230 0.205 - 1C2331 HO2 31 0.441 0.679 0.205 - 1C2331 HO1 32 0.344 0.568 0.595 - 1C2331 OHS3 33 0.101 0.122 0.499 - 1C2331 OHS4 34 0.163 0.228 0.301 - 1C2331 OHS2 35 0.424 0.677 0.301 - 1C2331 OHS1 36 0.362 0.570 0.499 - 1C2331 AO4 37 0.260 0.101 0.400 - 1C2331 FE23 38 0.004 0.249 0.400 - 1C2331 FE21 39 0.265 0.698 0.400 - 1C2331 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2331.itp b/package/ClayCode/data/data/UCS/CD21/C2331.itp deleted file mode 100644 index b502ec6f..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2331.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2331 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2331 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2331 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2331 OBO77 3 -1.186258 16.000000 - 4 obts 1 C2331 OBT88 4 -1.174258 16.000000 - 5 obos 1 C2331 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2331 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2331 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2331 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2331 OB34 9 -1.055458 16.000000 - 10 ob 1 C2331 OB14 10 -1.055458 16.000000 - 11 ob 1 C2331 OB43 11 -1.055458 16.000000 - 12 obts 1 C2331 OBT85 12 -1.174258 16.000000 - 13 obts 1 C2331 OBT78 13 -1.174258 16.000000 - 14 obts 1 C2331 OBT58 14 -1.174258 16.000000 - 15 ob 1 C2331 OB67 15 -1.055458 16.000000 - 16 ob 1 C2331 OB56 16 -1.055458 16.000000 - 17 ob 1 C2331 OB76 17 -1.055458 16.000000 - 18 ob 1 C2331 OB12 18 -1.055458 16.000000 - 19 ob 1 C2331 OB23 19 -1.055458 16.000000 - 20 ob 1 C2331 OB21 20 -1.055458 16.000000 - 21 st 1 C2331 ST1 21 2.100000 28.090000 - 22 st 1 C2331 ST4 22 2.100000 28.090000 - 23 st 1 C2331 ST7 23 2.100000 28.090000 - 24 fet 1 C2331 FET8 24 1.575000 55.850000 - 25 st 1 C2331 ST5 25 2.100000 28.090000 - 26 st 1 C2331 ST6 26 2.100000 28.090000 - 27 st 1 C2331 ST3 27 2.100000 28.090000 - 28 st 1 C2331 ST2 28 2.100000 28.090000 - 29 ho 1 C2331 HO3 29 0.425000 1.008000 - 30 ho 1 C2331 HO4 30 0.425000 1.008000 - 31 ho 1 C2331 HO2 31 0.425000 1.008000 - 32 ho 1 C2331 HO1 32 0.425000 1.008000 - 33 ohs 1 C2331 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2331 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2331 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2331 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2331 AO4 37 1.575000 26.980000 - 38 fe2 1 C2331 FE23 38 1.360000 55.850000 - 39 fe2 1 C2331 FE21 39 1.360000 55.850000 - 40 ao 1 C2331 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2332.gro b/package/ClayCode/data/data/UCS/CD21/C2332.gro deleted file mode 100644 index 4f80d889..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2332.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2332 - 40 - 1C2332OBO11 1 0.317 0.847 0.506 - 1C2332OBO44 2 -0.155 0.225 0.507 - 1C2332OBO77 3 -0.053 0.400 0.294 - 1C2332OBT88 4 -0.097 0.125 0.294 - 1C2332OBO55 5 0.202 0.848 0.294 - 1C2332OBO66 6 0.164 0.574 0.294 - 1C2332OBO33 7 0.062 0.399 0.506 - 1C2332OBO22 8 0.106 0.673 0.507 - 1C2332 OB34 9 -0.031 0.293 0.730 - 1C2332 OB14 10 0.316 0.988 0.729 - 1C2332 OB43 11 0.229 0.342 0.706 - 1C2332OBT85 12 -0.221 0.057 0.070 - 1C2332OBT78 13 -0.052 0.259 0.071 - 1C2332OBT58 14 0.035 0.008 0.095 - 1C2332 OB67 15 0.040 0.505 0.070 - 1C2332 OB56 16 0.209 0.707 0.071 - 1C2332 OB76 17 0.296 0.457 0.095 - 1C2332 OB12 18 0.229 0.742 0.730 - 1C2332 OB23 19 0.061 0.539 0.729 - 1C2332 OB21 20 0.490 0.790 0.706 - 1C2332 ST1 21 0.336 0.840 0.668 - 1C2332 ST4 22 -0.170 0.238 0.669 - 1C2332 ST7 23 -0.072 0.407 0.132 - 1C2332 FET8 24 -0.082 0.112 0.131 - 1C2332 ST5 25 0.183 0.856 0.132 - 1C2332 ST6 26 0.179 0.561 0.131 - 1C2332 ST3 27 0.081 0.391 0.668 - 1C2332 ST2 28 0.091 0.686 0.669 - 1C2332 HO3 29 0.084 0.120 0.595 - 1C2332 HO4 30 0.181 0.230 0.205 - 1C2332 HO2 31 0.441 0.679 0.205 - 1C2332 HO1 32 0.344 0.568 0.595 - 1C2332 OHS3 33 0.101 0.122 0.499 - 1C2332 OHS4 34 0.163 0.228 0.301 - 1C2332 OHS2 35 0.424 0.677 0.301 - 1C2332 OHS1 36 0.362 0.570 0.499 - 1C2332 AO4 37 0.260 0.101 0.400 - 1C2332 FE23 38 0.004 0.249 0.400 - 1C2332 MGO1 39 0.265 0.698 0.400 - 1C2332 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2332.itp b/package/ClayCode/data/data/UCS/CD21/C2332.itp deleted file mode 100644 index 1d849273..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2332.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2332 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2332 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2332 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2332 OBO77 3 -1.186258 16.000000 - 4 obts 1 C2332 OBT88 4 -1.174258 16.000000 - 5 obos 1 C2332 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2332 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2332 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2332 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2332 OB34 9 -1.055458 16.000000 - 10 ob 1 C2332 OB14 10 -1.055458 16.000000 - 11 ob 1 C2332 OB43 11 -1.055458 16.000000 - 12 obts 1 C2332 OBT85 12 -1.174258 16.000000 - 13 obts 1 C2332 OBT78 13 -1.174258 16.000000 - 14 obts 1 C2332 OBT58 14 -1.174258 16.000000 - 15 ob 1 C2332 OB67 15 -1.055458 16.000000 - 16 ob 1 C2332 OB56 16 -1.055458 16.000000 - 17 ob 1 C2332 OB76 17 -1.055458 16.000000 - 18 ob 1 C2332 OB12 18 -1.055458 16.000000 - 19 ob 1 C2332 OB23 19 -1.055458 16.000000 - 20 ob 1 C2332 OB21 20 -1.055458 16.000000 - 21 st 1 C2332 ST1 21 2.100000 28.090000 - 22 st 1 C2332 ST4 22 2.100000 28.090000 - 23 st 1 C2332 ST7 23 2.100000 28.090000 - 24 fet 1 C2332 FET8 24 1.575000 55.850000 - 25 st 1 C2332 ST5 25 2.100000 28.090000 - 26 st 1 C2332 ST6 26 2.100000 28.090000 - 27 st 1 C2332 ST3 27 2.100000 28.090000 - 28 st 1 C2332 ST2 28 2.100000 28.090000 - 29 ho 1 C2332 HO3 29 0.425000 1.008000 - 30 ho 1 C2332 HO4 30 0.425000 1.008000 - 31 ho 1 C2332 HO2 31 0.425000 1.008000 - 32 ho 1 C2332 HO1 32 0.425000 1.008000 - 33 ohs 1 C2332 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2332 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2332 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2332 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2332 AO4 37 1.575000 26.980000 - 38 fe2 1 C2332 FE23 38 1.360000 55.850000 - 39 mgo 1 C2332 MGO1 39 1.360000 24.310000 - 40 ao 1 C2332 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2333.gro b/package/ClayCode/data/data/UCS/CD21/C2333.gro deleted file mode 100644 index df6ce0a5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2333.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2333 - 40 - 1C2333OBO11 1 0.317 0.847 0.506 - 1C2333OBO44 2 -0.155 0.225 0.507 - 1C2333OBO77 3 -0.053 0.400 0.294 - 1C2333OBT88 4 -0.097 0.125 0.294 - 1C2333OBO55 5 0.202 0.848 0.294 - 1C2333OBO66 6 0.164 0.574 0.294 - 1C2333OBO33 7 0.062 0.399 0.506 - 1C2333OBO22 8 0.106 0.673 0.507 - 1C2333 OB34 9 -0.031 0.293 0.730 - 1C2333 OB14 10 0.316 0.988 0.729 - 1C2333 OB43 11 0.229 0.342 0.706 - 1C2333OBT85 12 -0.221 0.057 0.070 - 1C2333OBT78 13 -0.052 0.259 0.071 - 1C2333OBT58 14 0.035 0.008 0.095 - 1C2333 OB67 15 0.040 0.505 0.070 - 1C2333 OB56 16 0.209 0.707 0.071 - 1C2333 OB76 17 0.296 0.457 0.095 - 1C2333 OB12 18 0.229 0.742 0.730 - 1C2333 OB23 19 0.061 0.539 0.729 - 1C2333 OB21 20 0.490 0.790 0.706 - 1C2333 ST1 21 0.336 0.840 0.668 - 1C2333 ST4 22 -0.170 0.238 0.669 - 1C2333 ST7 23 -0.072 0.407 0.132 - 1C2333 FET8 24 -0.082 0.112 0.131 - 1C2333 ST5 25 0.183 0.856 0.132 - 1C2333 ST6 26 0.179 0.561 0.131 - 1C2333 ST3 27 0.081 0.391 0.668 - 1C2333 ST2 28 0.091 0.686 0.669 - 1C2333 HO3 29 0.084 0.120 0.595 - 1C2333 HO4 30 0.181 0.230 0.205 - 1C2333 HO2 31 0.441 0.679 0.205 - 1C2333 HO1 32 0.344 0.568 0.595 - 1C2333 OHS3 33 0.101 0.122 0.499 - 1C2333 OHS4 34 0.163 0.228 0.301 - 1C2333 OHS2 35 0.424 0.677 0.301 - 1C2333 OHS1 36 0.362 0.570 0.499 - 1C2333 AO4 37 0.260 0.101 0.400 - 1C2333 MGO3 38 0.004 0.249 0.400 - 1C2333 FE21 39 0.265 0.698 0.400 - 1C2333 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2333.itp b/package/ClayCode/data/data/UCS/CD21/C2333.itp deleted file mode 100644 index 9310c89c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2333.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2333 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2333 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2333 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2333 OBO77 3 -1.186258 16.000000 - 4 obts 1 C2333 OBT88 4 -1.174258 16.000000 - 5 obos 1 C2333 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2333 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2333 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2333 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2333 OB34 9 -1.055458 16.000000 - 10 ob 1 C2333 OB14 10 -1.055458 16.000000 - 11 ob 1 C2333 OB43 11 -1.055458 16.000000 - 12 obts 1 C2333 OBT85 12 -1.174258 16.000000 - 13 obts 1 C2333 OBT78 13 -1.174258 16.000000 - 14 obts 1 C2333 OBT58 14 -1.174258 16.000000 - 15 ob 1 C2333 OB67 15 -1.055458 16.000000 - 16 ob 1 C2333 OB56 16 -1.055458 16.000000 - 17 ob 1 C2333 OB76 17 -1.055458 16.000000 - 18 ob 1 C2333 OB12 18 -1.055458 16.000000 - 19 ob 1 C2333 OB23 19 -1.055458 16.000000 - 20 ob 1 C2333 OB21 20 -1.055458 16.000000 - 21 st 1 C2333 ST1 21 2.100000 28.090000 - 22 st 1 C2333 ST4 22 2.100000 28.090000 - 23 st 1 C2333 ST7 23 2.100000 28.090000 - 24 fet 1 C2333 FET8 24 1.575000 55.850000 - 25 st 1 C2333 ST5 25 2.100000 28.090000 - 26 st 1 C2333 ST6 26 2.100000 28.090000 - 27 st 1 C2333 ST3 27 2.100000 28.090000 - 28 st 1 C2333 ST2 28 2.100000 28.090000 - 29 ho 1 C2333 HO3 29 0.425000 1.008000 - 30 ho 1 C2333 HO4 30 0.425000 1.008000 - 31 ho 1 C2333 HO2 31 0.425000 1.008000 - 32 ho 1 C2333 HO1 32 0.425000 1.008000 - 33 ohs 1 C2333 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2333 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2333 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2333 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2333 AO4 37 1.575000 26.980000 - 38 mgo 1 C2333 MGO3 38 1.360000 24.310000 - 39 fe2 1 C2333 FE21 39 1.360000 55.850000 - 40 ao 1 C2333 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2334.gro b/package/ClayCode/data/data/UCS/CD21/C2334.gro deleted file mode 100644 index 6eafeee5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2334.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2334 - 40 - 1C2334OBO11 1 0.317 0.847 0.506 - 1C2334OBO44 2 -0.155 0.225 0.507 - 1C2334OBO77 3 -0.053 0.400 0.294 - 1C2334OBT88 4 -0.097 0.125 0.294 - 1C2334OBO55 5 0.202 0.848 0.294 - 1C2334OBO66 6 0.164 0.574 0.294 - 1C2334OBO33 7 0.062 0.399 0.506 - 1C2334OBO22 8 0.106 0.673 0.507 - 1C2334 OB34 9 -0.031 0.293 0.730 - 1C2334 OB14 10 0.316 0.988 0.729 - 1C2334 OB43 11 0.229 0.342 0.706 - 1C2334OBT85 12 -0.221 0.057 0.070 - 1C2334OBT78 13 -0.052 0.259 0.071 - 1C2334OBT58 14 0.035 0.008 0.095 - 1C2334 OB67 15 0.040 0.505 0.070 - 1C2334 OB56 16 0.209 0.707 0.071 - 1C2334 OB76 17 0.296 0.457 0.095 - 1C2334 OB12 18 0.229 0.742 0.730 - 1C2334 OB23 19 0.061 0.539 0.729 - 1C2334 OB21 20 0.490 0.790 0.706 - 1C2334 ST1 21 0.336 0.840 0.668 - 1C2334 ST4 22 -0.170 0.238 0.669 - 1C2334 ST7 23 -0.072 0.407 0.132 - 1C2334 FET8 24 -0.082 0.112 0.131 - 1C2334 ST5 25 0.183 0.856 0.132 - 1C2334 ST6 26 0.179 0.561 0.131 - 1C2334 ST3 27 0.081 0.391 0.668 - 1C2334 ST2 28 0.091 0.686 0.669 - 1C2334 HO3 29 0.084 0.120 0.595 - 1C2334 HO4 30 0.181 0.230 0.205 - 1C2334 HO2 31 0.441 0.679 0.205 - 1C2334 HO1 32 0.344 0.568 0.595 - 1C2334 OHS3 33 0.101 0.122 0.499 - 1C2334 OHS4 34 0.163 0.228 0.301 - 1C2334 OHS2 35 0.424 0.677 0.301 - 1C2334 OHS1 36 0.362 0.570 0.499 - 1C2334 AO4 37 0.260 0.101 0.400 - 1C2334 MGO3 38 0.004 0.249 0.400 - 1C2334 MGO1 39 0.265 0.698 0.400 - 1C2334 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2334.itp b/package/ClayCode/data/data/UCS/CD21/C2334.itp deleted file mode 100644 index cb761a4c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2334.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2334 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2334 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2334 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2334 OBO77 3 -1.186258 16.000000 - 4 obts 1 C2334 OBT88 4 -1.174258 16.000000 - 5 obos 1 C2334 OBO55 5 -1.186258 16.000000 - 6 obos 1 C2334 OBO66 6 -1.186258 16.000000 - 7 obos 1 C2334 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2334 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2334 OB34 9 -1.055458 16.000000 - 10 ob 1 C2334 OB14 10 -1.055458 16.000000 - 11 ob 1 C2334 OB43 11 -1.055458 16.000000 - 12 obts 1 C2334 OBT85 12 -1.174258 16.000000 - 13 obts 1 C2334 OBT78 13 -1.174258 16.000000 - 14 obts 1 C2334 OBT58 14 -1.174258 16.000000 - 15 ob 1 C2334 OB67 15 -1.055458 16.000000 - 16 ob 1 C2334 OB56 16 -1.055458 16.000000 - 17 ob 1 C2334 OB76 17 -1.055458 16.000000 - 18 ob 1 C2334 OB12 18 -1.055458 16.000000 - 19 ob 1 C2334 OB23 19 -1.055458 16.000000 - 20 ob 1 C2334 OB21 20 -1.055458 16.000000 - 21 st 1 C2334 ST1 21 2.100000 28.090000 - 22 st 1 C2334 ST4 22 2.100000 28.090000 - 23 st 1 C2334 ST7 23 2.100000 28.090000 - 24 fet 1 C2334 FET8 24 1.575000 55.850000 - 25 st 1 C2334 ST5 25 2.100000 28.090000 - 26 st 1 C2334 ST6 26 2.100000 28.090000 - 27 st 1 C2334 ST3 27 2.100000 28.090000 - 28 st 1 C2334 ST2 28 2.100000 28.090000 - 29 ho 1 C2334 HO3 29 0.425000 1.008000 - 30 ho 1 C2334 HO4 30 0.425000 1.008000 - 31 ho 1 C2334 HO2 31 0.425000 1.008000 - 32 ho 1 C2334 HO1 32 0.425000 1.008000 - 33 ohs 1 C2334 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2334 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2334 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2334 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2334 AO4 37 1.575000 26.980000 - 38 mgo 1 C2334 MGO3 38 1.360000 24.310000 - 39 mgo 1 C2334 MGO1 39 1.360000 24.310000 - 40 ao 1 C2334 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2335.gro b/package/ClayCode/data/data/UCS/CD21/C2335.gro deleted file mode 100644 index 1dc1822c..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2335.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2335 - 40 - 1C2335 OB11 1 0.317 0.847 0.506 - 1C2335 OB44 2 -0.155 0.225 0.507 - 1C2335 OB77 3 -0.053 0.400 0.294 - 1C2335 OB88 4 -0.097 0.125 0.294 - 1C2335 OB55 5 0.202 0.848 0.294 - 1C2335OBT66 6 0.164 0.574 0.294 - 1C2335 OB33 7 0.062 0.399 0.506 - 1C2335 OB22 8 0.106 0.673 0.507 - 1C2335 OB34 9 -0.031 0.293 0.730 - 1C2335 OB14 10 0.316 0.988 0.729 - 1C2335 OB43 11 0.229 0.342 0.706 - 1C2335 OB85 12 -0.221 0.057 0.070 - 1C2335 OB78 13 -0.052 0.259 0.071 - 1C2335 OB58 14 0.035 0.008 0.095 - 1C2335OBT67 15 0.040 0.505 0.070 - 1C2335OBT56 16 0.209 0.707 0.071 - 1C2335OBT76 17 0.296 0.457 0.095 - 1C2335 OB12 18 0.229 0.742 0.730 - 1C2335 OB23 19 0.061 0.539 0.729 - 1C2335 OB21 20 0.490 0.790 0.706 - 1C2335 ST1 21 0.336 0.840 0.668 - 1C2335 ST4 22 -0.170 0.238 0.669 - 1C2335 ST7 23 -0.072 0.407 0.132 - 1C2335 ST8 24 -0.082 0.112 0.131 - 1C2335 ST5 25 0.183 0.856 0.132 - 1C2335 FET6 26 0.179 0.561 0.131 - 1C2335 ST3 27 0.081 0.391 0.668 - 1C2335 ST2 28 0.091 0.686 0.669 - 1C2335 HO3 29 0.084 0.120 0.595 - 1C2335 HO4 30 0.181 0.230 0.205 - 1C2335 HO2 31 0.441 0.679 0.205 - 1C2335 HO1 32 0.344 0.568 0.595 - 1C2335 OH3 33 0.101 0.122 0.499 - 1C2335 OH4 34 0.163 0.228 0.301 - 1C2335 OH2 35 0.424 0.677 0.301 - 1C2335 OH1 36 0.362 0.570 0.499 - 1C2335 AO4 37 0.260 0.101 0.400 - 1C2335 FEO3 38 0.004 0.249 0.400 - 1C2335 FEO1 39 0.265 0.698 0.400 - 1C2335 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2335.itp b/package/ClayCode/data/data/UCS/CD21/C2335.itp deleted file mode 100644 index f90200e3..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2335.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2335 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2335 OB11 1 -1.049992 16.000000 - 2 ob 1 C2335 OB44 2 -1.049992 16.000000 - 3 ob 1 C2335 OB77 3 -1.049992 16.000000 - 4 ob 1 C2335 OB88 4 -1.049992 16.000000 - 5 ob 1 C2335 OB55 5 -1.049992 16.000000 - 6 obts 1 C2335 OBT66 6 -1.168792 16.000000 - 7 ob 1 C2335 OB33 7 -1.049992 16.000000 - 8 ob 1 C2335 OB22 8 -1.049992 16.000000 - 9 ob 1 C2335 OB34 9 -1.049992 16.000000 - 10 ob 1 C2335 OB14 10 -1.049992 16.000000 - 11 ob 1 C2335 OB43 11 -1.049992 16.000000 - 12 ob 1 C2335 OB85 12 -1.049992 16.000000 - 13 ob 1 C2335 OB78 13 -1.049992 16.000000 - 14 ob 1 C2335 OB58 14 -1.049992 16.000000 - 15 obts 1 C2335 OBT67 15 -1.168792 16.000000 - 16 obts 1 C2335 OBT56 16 -1.168792 16.000000 - 17 obts 1 C2335 OBT76 17 -1.168792 16.000000 - 18 ob 1 C2335 OB12 18 -1.049992 16.000000 - 19 ob 1 C2335 OB23 19 -1.049992 16.000000 - 20 ob 1 C2335 OB21 20 -1.049992 16.000000 - 21 st 1 C2335 ST1 21 2.100000 28.090000 - 22 st 1 C2335 ST4 22 2.100000 28.090000 - 23 st 1 C2335 ST7 23 2.100000 28.090000 - 24 st 1 C2335 ST8 24 2.100000 28.090000 - 25 st 1 C2335 ST5 25 2.100000 28.090000 - 26 fet 1 C2335 FET6 26 1.575000 55.850000 - 27 st 1 C2335 ST3 27 2.100000 28.090000 - 28 st 1 C2335 ST2 28 2.100000 28.090000 - 29 ho 1 C2335 HO3 29 0.425000 1.008000 - 30 ho 1 C2335 HO4 30 0.425000 1.008000 - 31 ho 1 C2335 HO2 31 0.425000 1.008000 - 32 ho 1 C2335 HO1 32 0.425000 1.008000 - 33 oh 1 C2335 OH3 33 -0.949990 16.000000 - 34 oh 1 C2335 OH4 34 -0.949990 16.000000 - 35 oh 1 C2335 OH2 35 -0.949990 16.000000 - 36 oh 1 C2335 OH1 36 -0.949990 16.000000 - 37 ao 1 C2335 AO4 37 1.575000 26.980000 - 38 feo 1 C2335 FEO3 38 1.575000 55.850000 - 39 feo 1 C2335 FEO1 39 1.575000 55.850000 - 40 ao 1 C2335 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2336.gro b/package/ClayCode/data/data/UCS/CD21/C2336.gro deleted file mode 100644 index a20ccf2a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2336.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2336 - 40 - 1C2336OBO11 1 0.317 0.847 0.506 - 1C2336 OB44 2 -0.155 0.225 0.507 - 1C2336 OB77 3 -0.053 0.400 0.294 - 1C2336 OB88 4 -0.097 0.125 0.294 - 1C2336OBO55 5 0.202 0.848 0.294 - 1C2336OBT66 6 0.164 0.574 0.294 - 1C2336 OB33 7 0.062 0.399 0.506 - 1C2336OBO22 8 0.106 0.673 0.507 - 1C2336 OB34 9 -0.031 0.293 0.730 - 1C2336 OB14 10 0.316 0.988 0.729 - 1C2336 OB43 11 0.229 0.342 0.706 - 1C2336 OB85 12 -0.221 0.057 0.070 - 1C2336 OB78 13 -0.052 0.259 0.071 - 1C2336 OB58 14 0.035 0.008 0.095 - 1C2336OBT67 15 0.040 0.505 0.070 - 1C2336OBT56 16 0.209 0.707 0.071 - 1C2336OBT76 17 0.296 0.457 0.095 - 1C2336 OB12 18 0.229 0.742 0.730 - 1C2336 OB23 19 0.061 0.539 0.729 - 1C2336 OB21 20 0.490 0.790 0.706 - 1C2336 ST1 21 0.336 0.840 0.668 - 1C2336 ST4 22 -0.170 0.238 0.669 - 1C2336 ST7 23 -0.072 0.407 0.132 - 1C2336 ST8 24 -0.082 0.112 0.131 - 1C2336 ST5 25 0.183 0.856 0.132 - 1C2336 FET6 26 0.179 0.561 0.131 - 1C2336 ST3 27 0.081 0.391 0.668 - 1C2336 ST2 28 0.091 0.686 0.669 - 1C2336 HO3 29 0.084 0.120 0.595 - 1C2336 HO4 30 0.181 0.230 0.205 - 1C2336 HO2 31 0.441 0.679 0.205 - 1C2336 HO1 32 0.344 0.568 0.595 - 1C2336 OH3 33 0.101 0.122 0.499 - 1C2336 OH4 34 0.163 0.228 0.301 - 1C2336 OHS2 35 0.424 0.677 0.301 - 1C2336 OHS1 36 0.362 0.570 0.499 - 1C2336 AO4 37 0.260 0.101 0.400 - 1C2336 FEO3 38 0.004 0.249 0.400 - 1C2336 FE21 39 0.265 0.698 0.400 - 1C2336 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2336.itp b/package/ClayCode/data/data/UCS/CD21/C2336.itp deleted file mode 100644 index df0e2702..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2336.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2336 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2336 OBO11 1 -1.186250 16.000000 - 2 ob 1 C2336 OB44 2 -1.055450 16.000000 - 3 ob 1 C2336 OB77 3 -1.055450 16.000000 - 4 ob 1 C2336 OB88 4 -1.055450 16.000000 - 5 obos 1 C2336 OBO55 5 -1.186250 16.000000 - 6 obts 1 C2336 OBT66 6 -1.174250 16.000000 - 7 ob 1 C2336 OB33 7 -1.055450 16.000000 - 8 obos 1 C2336 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2336 OB34 9 -1.055450 16.000000 - 10 ob 1 C2336 OB14 10 -1.055450 16.000000 - 11 ob 1 C2336 OB43 11 -1.055450 16.000000 - 12 ob 1 C2336 OB85 12 -1.055450 16.000000 - 13 ob 1 C2336 OB78 13 -1.055450 16.000000 - 14 ob 1 C2336 OB58 14 -1.055450 16.000000 - 15 obts 1 C2336 OBT67 15 -1.174250 16.000000 - 16 obts 1 C2336 OBT56 16 -1.174250 16.000000 - 17 obts 1 C2336 OBT76 17 -1.174250 16.000000 - 18 ob 1 C2336 OB12 18 -1.055450 16.000000 - 19 ob 1 C2336 OB23 19 -1.055450 16.000000 - 20 ob 1 C2336 OB21 20 -1.055450 16.000000 - 21 st 1 C2336 ST1 21 2.100000 28.090000 - 22 st 1 C2336 ST4 22 2.100000 28.090000 - 23 st 1 C2336 ST7 23 2.100000 28.090000 - 24 st 1 C2336 ST8 24 2.100000 28.090000 - 25 st 1 C2336 ST5 25 2.100000 28.090000 - 26 fet 1 C2336 FET6 26 1.575000 55.850000 - 27 st 1 C2336 ST3 27 2.100000 28.090000 - 28 st 1 C2336 ST2 28 2.100000 28.090000 - 29 ho 1 C2336 HO3 29 0.425000 1.008000 - 30 ho 1 C2336 HO4 30 0.425000 1.008000 - 31 ho 1 C2336 HO2 31 0.425000 1.008000 - 32 ho 1 C2336 HO1 32 0.425000 1.008000 - 33 oh 1 C2336 OH3 33 -0.955450 16.000000 - 34 oh 1 C2336 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2336 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2336 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2336 AO4 37 1.575000 26.980000 - 38 feo 1 C2336 FEO3 38 1.575000 55.850000 - 39 fe2 1 C2336 FE21 39 1.360000 55.850000 - 40 ao 1 C2336 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2337.gro b/package/ClayCode/data/data/UCS/CD21/C2337.gro deleted file mode 100644 index 7d6c66a5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2337.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2337 - 40 - 1C2337OBO11 1 0.317 0.847 0.506 - 1C2337 OB44 2 -0.155 0.225 0.507 - 1C2337 OB77 3 -0.053 0.400 0.294 - 1C2337 OB88 4 -0.097 0.125 0.294 - 1C2337OBO55 5 0.202 0.848 0.294 - 1C2337OBT66 6 0.164 0.574 0.294 - 1C2337 OB33 7 0.062 0.399 0.506 - 1C2337OBO22 8 0.106 0.673 0.507 - 1C2337 OB34 9 -0.031 0.293 0.730 - 1C2337 OB14 10 0.316 0.988 0.729 - 1C2337 OB43 11 0.229 0.342 0.706 - 1C2337 OB85 12 -0.221 0.057 0.070 - 1C2337 OB78 13 -0.052 0.259 0.071 - 1C2337 OB58 14 0.035 0.008 0.095 - 1C2337OBT67 15 0.040 0.505 0.070 - 1C2337OBT56 16 0.209 0.707 0.071 - 1C2337OBT76 17 0.296 0.457 0.095 - 1C2337 OB12 18 0.229 0.742 0.730 - 1C2337 OB23 19 0.061 0.539 0.729 - 1C2337 OB21 20 0.490 0.790 0.706 - 1C2337 ST1 21 0.336 0.840 0.668 - 1C2337 ST4 22 -0.170 0.238 0.669 - 1C2337 ST7 23 -0.072 0.407 0.132 - 1C2337 ST8 24 -0.082 0.112 0.131 - 1C2337 ST5 25 0.183 0.856 0.132 - 1C2337 FET6 26 0.179 0.561 0.131 - 1C2337 ST3 27 0.081 0.391 0.668 - 1C2337 ST2 28 0.091 0.686 0.669 - 1C2337 HO3 29 0.084 0.120 0.595 - 1C2337 HO4 30 0.181 0.230 0.205 - 1C2337 HO2 31 0.441 0.679 0.205 - 1C2337 HO1 32 0.344 0.568 0.595 - 1C2337 OH3 33 0.101 0.122 0.499 - 1C2337 OH4 34 0.163 0.228 0.301 - 1C2337 OHS2 35 0.424 0.677 0.301 - 1C2337 OHS1 36 0.362 0.570 0.499 - 1C2337 AO4 37 0.260 0.101 0.400 - 1C2337 FEO3 38 0.004 0.249 0.400 - 1C2337 MGO1 39 0.265 0.698 0.400 - 1C2337 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2337.itp b/package/ClayCode/data/data/UCS/CD21/C2337.itp deleted file mode 100644 index 2e7652e6..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2337.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2337 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2337 OBO11 1 -1.186250 16.000000 - 2 ob 1 C2337 OB44 2 -1.055450 16.000000 - 3 ob 1 C2337 OB77 3 -1.055450 16.000000 - 4 ob 1 C2337 OB88 4 -1.055450 16.000000 - 5 obos 1 C2337 OBO55 5 -1.186250 16.000000 - 6 obts 1 C2337 OBT66 6 -1.174250 16.000000 - 7 ob 1 C2337 OB33 7 -1.055450 16.000000 - 8 obos 1 C2337 OBO22 8 -1.186250 16.000000 - 9 ob 1 C2337 OB34 9 -1.055450 16.000000 - 10 ob 1 C2337 OB14 10 -1.055450 16.000000 - 11 ob 1 C2337 OB43 11 -1.055450 16.000000 - 12 ob 1 C2337 OB85 12 -1.055450 16.000000 - 13 ob 1 C2337 OB78 13 -1.055450 16.000000 - 14 ob 1 C2337 OB58 14 -1.055450 16.000000 - 15 obts 1 C2337 OBT67 15 -1.174250 16.000000 - 16 obts 1 C2337 OBT56 16 -1.174250 16.000000 - 17 obts 1 C2337 OBT76 17 -1.174250 16.000000 - 18 ob 1 C2337 OB12 18 -1.055450 16.000000 - 19 ob 1 C2337 OB23 19 -1.055450 16.000000 - 20 ob 1 C2337 OB21 20 -1.055450 16.000000 - 21 st 1 C2337 ST1 21 2.100000 28.090000 - 22 st 1 C2337 ST4 22 2.100000 28.090000 - 23 st 1 C2337 ST7 23 2.100000 28.090000 - 24 st 1 C2337 ST8 24 2.100000 28.090000 - 25 st 1 C2337 ST5 25 2.100000 28.090000 - 26 fet 1 C2337 FET6 26 1.575000 55.850000 - 27 st 1 C2337 ST3 27 2.100000 28.090000 - 28 st 1 C2337 ST2 28 2.100000 28.090000 - 29 ho 1 C2337 HO3 29 0.425000 1.008000 - 30 ho 1 C2337 HO4 30 0.425000 1.008000 - 31 ho 1 C2337 HO2 31 0.425000 1.008000 - 32 ho 1 C2337 HO1 32 0.425000 1.008000 - 33 oh 1 C2337 OH3 33 -0.955450 16.000000 - 34 oh 1 C2337 OH4 34 -0.955450 16.000000 - 35 ohs 1 C2337 OHS2 35 -1.086250 16.000000 - 36 ohs 1 C2337 OHS1 36 -1.086250 16.000000 - 37 ao 1 C2337 AO4 37 1.575000 26.980000 - 38 feo 1 C2337 FEO3 38 1.575000 55.850000 - 39 mgo 1 C2337 MGO1 39 1.360000 24.310000 - 40 ao 1 C2337 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2338.gro b/package/ClayCode/data/data/UCS/CD21/C2338.gro deleted file mode 100644 index 04d69bcb..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2338.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2338 - 40 - 1C2338 OB11 1 0.317 0.847 0.506 - 1C2338OBO44 2 -0.155 0.225 0.507 - 1C2338OBO77 3 -0.053 0.400 0.294 - 1C2338OBO88 4 -0.097 0.125 0.294 - 1C2338 OB55 5 0.202 0.848 0.294 - 1C2338OBT66 6 0.164 0.574 0.294 - 1C2338OBO33 7 0.062 0.399 0.506 - 1C2338 OB22 8 0.106 0.673 0.507 - 1C2338 OB34 9 -0.031 0.293 0.730 - 1C2338 OB14 10 0.316 0.988 0.729 - 1C2338 OB43 11 0.229 0.342 0.706 - 1C2338 OB85 12 -0.221 0.057 0.070 - 1C2338 OB78 13 -0.052 0.259 0.071 - 1C2338 OB58 14 0.035 0.008 0.095 - 1C2338OBT67 15 0.040 0.505 0.070 - 1C2338OBT56 16 0.209 0.707 0.071 - 1C2338OBT76 17 0.296 0.457 0.095 - 1C2338 OB12 18 0.229 0.742 0.730 - 1C2338 OB23 19 0.061 0.539 0.729 - 1C2338 OB21 20 0.490 0.790 0.706 - 1C2338 ST1 21 0.336 0.840 0.668 - 1C2338 ST4 22 -0.170 0.238 0.669 - 1C2338 ST7 23 -0.072 0.407 0.132 - 1C2338 ST8 24 -0.082 0.112 0.131 - 1C2338 ST5 25 0.183 0.856 0.132 - 1C2338 FET6 26 0.179 0.561 0.131 - 1C2338 ST3 27 0.081 0.391 0.668 - 1C2338 ST2 28 0.091 0.686 0.669 - 1C2338 HO3 29 0.084 0.120 0.595 - 1C2338 HO4 30 0.181 0.230 0.205 - 1C2338 HO2 31 0.441 0.679 0.205 - 1C2338 HO1 32 0.344 0.568 0.595 - 1C2338 OHS3 33 0.101 0.122 0.499 - 1C2338 OHS4 34 0.163 0.228 0.301 - 1C2338 OH2 35 0.424 0.677 0.301 - 1C2338 OH1 36 0.362 0.570 0.499 - 1C2338 AO4 37 0.260 0.101 0.400 - 1C2338 FE23 38 0.004 0.249 0.400 - 1C2338 FEO1 39 0.265 0.698 0.400 - 1C2338 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2338.itp b/package/ClayCode/data/data/UCS/CD21/C2338.itp deleted file mode 100644 index 95dd79a5..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2338.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2338 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2338 OB11 1 -1.050000 16.000000 - 2 obos 1 C2338 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2338 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2338 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2338 OB55 5 -1.050000 16.000000 - 6 obts 1 C2338 OBT66 6 -1.168800 16.000000 - 7 obos 1 C2338 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2338 OB22 8 -1.050000 16.000000 - 9 ob 1 C2338 OB34 9 -1.050000 16.000000 - 10 ob 1 C2338 OB14 10 -1.050000 16.000000 - 11 ob 1 C2338 OB43 11 -1.050000 16.000000 - 12 ob 1 C2338 OB85 12 -1.050000 16.000000 - 13 ob 1 C2338 OB78 13 -1.050000 16.000000 - 14 ob 1 C2338 OB58 14 -1.050000 16.000000 - 15 obts 1 C2338 OBT67 15 -1.168800 16.000000 - 16 obts 1 C2338 OBT56 16 -1.168800 16.000000 - 17 obts 1 C2338 OBT76 17 -1.168800 16.000000 - 18 ob 1 C2338 OB12 18 -1.050000 16.000000 - 19 ob 1 C2338 OB23 19 -1.050000 16.000000 - 20 ob 1 C2338 OB21 20 -1.050000 16.000000 - 21 st 1 C2338 ST1 21 2.100000 28.090000 - 22 st 1 C2338 ST4 22 2.100000 28.090000 - 23 st 1 C2338 ST7 23 2.100000 28.090000 - 24 st 1 C2338 ST8 24 2.100000 28.090000 - 25 st 1 C2338 ST5 25 2.100000 28.090000 - 26 fet 1 C2338 FET6 26 1.575000 55.850000 - 27 st 1 C2338 ST3 27 2.100000 28.090000 - 28 st 1 C2338 ST2 28 2.100000 28.090000 - 29 ho 1 C2338 HO3 29 0.425000 1.008000 - 30 ho 1 C2338 HO4 30 0.425000 1.008000 - 31 ho 1 C2338 HO2 31 0.425000 1.008000 - 32 ho 1 C2338 HO1 32 0.425000 1.008000 - 33 ohs 1 C2338 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2338 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2338 OH2 35 -0.950000 16.000000 - 36 oh 1 C2338 OH1 36 -0.950000 16.000000 - 37 ao 1 C2338 AO4 37 1.575000 26.980000 - 38 fe2 1 C2338 FE23 38 1.360000 55.850000 - 39 feo 1 C2338 FEO1 39 1.575000 55.850000 - 40 ao 1 C2338 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2339.gro b/package/ClayCode/data/data/UCS/CD21/C2339.gro deleted file mode 100644 index 663a1f94..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2339.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2339 - 40 - 1C2339 OB11 1 0.317 0.847 0.506 - 1C2339OBO44 2 -0.155 0.225 0.507 - 1C2339OBO77 3 -0.053 0.400 0.294 - 1C2339OBO88 4 -0.097 0.125 0.294 - 1C2339 OB55 5 0.202 0.848 0.294 - 1C2339OBT66 6 0.164 0.574 0.294 - 1C2339OBO33 7 0.062 0.399 0.506 - 1C2339 OB22 8 0.106 0.673 0.507 - 1C2339 OB34 9 -0.031 0.293 0.730 - 1C2339 OB14 10 0.316 0.988 0.729 - 1C2339 OB43 11 0.229 0.342 0.706 - 1C2339 OB85 12 -0.221 0.057 0.070 - 1C2339 OB78 13 -0.052 0.259 0.071 - 1C2339 OB58 14 0.035 0.008 0.095 - 1C2339OBT67 15 0.040 0.505 0.070 - 1C2339OBT56 16 0.209 0.707 0.071 - 1C2339OBT76 17 0.296 0.457 0.095 - 1C2339 OB12 18 0.229 0.742 0.730 - 1C2339 OB23 19 0.061 0.539 0.729 - 1C2339 OB21 20 0.490 0.790 0.706 - 1C2339 ST1 21 0.336 0.840 0.668 - 1C2339 ST4 22 -0.170 0.238 0.669 - 1C2339 ST7 23 -0.072 0.407 0.132 - 1C2339 ST8 24 -0.082 0.112 0.131 - 1C2339 ST5 25 0.183 0.856 0.132 - 1C2339 FET6 26 0.179 0.561 0.131 - 1C2339 ST3 27 0.081 0.391 0.668 - 1C2339 ST2 28 0.091 0.686 0.669 - 1C2339 HO3 29 0.084 0.120 0.595 - 1C2339 HO4 30 0.181 0.230 0.205 - 1C2339 HO2 31 0.441 0.679 0.205 - 1C2339 HO1 32 0.344 0.568 0.595 - 1C2339 OHS3 33 0.101 0.122 0.499 - 1C2339 OHS4 34 0.163 0.228 0.301 - 1C2339 OH2 35 0.424 0.677 0.301 - 1C2339 OH1 36 0.362 0.570 0.499 - 1C2339 AO4 37 0.260 0.101 0.400 - 1C2339 MGO3 38 0.004 0.249 0.400 - 1C2339 FEO1 39 0.265 0.698 0.400 - 1C2339 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2339.itp b/package/ClayCode/data/data/UCS/CD21/C2339.itp deleted file mode 100644 index 4c720e81..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2339.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2339 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 C2339 OB11 1 -1.050000 16.000000 - 2 obos 1 C2339 OBO44 2 -1.180800 16.000000 - 3 obos 1 C2339 OBO77 3 -1.180800 16.000000 - 4 obos 1 C2339 OBO88 4 -1.180800 16.000000 - 5 ob 1 C2339 OB55 5 -1.050000 16.000000 - 6 obts 1 C2339 OBT66 6 -1.168800 16.000000 - 7 obos 1 C2339 OBO33 7 -1.180800 16.000000 - 8 ob 1 C2339 OB22 8 -1.050000 16.000000 - 9 ob 1 C2339 OB34 9 -1.050000 16.000000 - 10 ob 1 C2339 OB14 10 -1.050000 16.000000 - 11 ob 1 C2339 OB43 11 -1.050000 16.000000 - 12 ob 1 C2339 OB85 12 -1.050000 16.000000 - 13 ob 1 C2339 OB78 13 -1.050000 16.000000 - 14 ob 1 C2339 OB58 14 -1.050000 16.000000 - 15 obts 1 C2339 OBT67 15 -1.168800 16.000000 - 16 obts 1 C2339 OBT56 16 -1.168800 16.000000 - 17 obts 1 C2339 OBT76 17 -1.168800 16.000000 - 18 ob 1 C2339 OB12 18 -1.050000 16.000000 - 19 ob 1 C2339 OB23 19 -1.050000 16.000000 - 20 ob 1 C2339 OB21 20 -1.050000 16.000000 - 21 st 1 C2339 ST1 21 2.100000 28.090000 - 22 st 1 C2339 ST4 22 2.100000 28.090000 - 23 st 1 C2339 ST7 23 2.100000 28.090000 - 24 st 1 C2339 ST8 24 2.100000 28.090000 - 25 st 1 C2339 ST5 25 2.100000 28.090000 - 26 fet 1 C2339 FET6 26 1.575000 55.850000 - 27 st 1 C2339 ST3 27 2.100000 28.090000 - 28 st 1 C2339 ST2 28 2.100000 28.090000 - 29 ho 1 C2339 HO3 29 0.425000 1.008000 - 30 ho 1 C2339 HO4 30 0.425000 1.008000 - 31 ho 1 C2339 HO2 31 0.425000 1.008000 - 32 ho 1 C2339 HO1 32 0.425000 1.008000 - 33 ohs 1 C2339 OHS3 33 -1.080800 16.000000 - 34 ohs 1 C2339 OHS4 34 -1.080800 16.000000 - 35 oh 1 C2339 OH2 35 -0.950000 16.000000 - 36 oh 1 C2339 OH1 36 -0.950000 16.000000 - 37 ao 1 C2339 AO4 37 1.575000 26.980000 - 38 mgo 1 C2339 MGO3 38 1.360000 24.310000 - 39 feo 1 C2339 FEO1 39 1.575000 55.850000 - 40 ao 1 C2339 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2340.gro b/package/ClayCode/data/data/UCS/CD21/C2340.gro deleted file mode 100644 index bd8148ec..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2340.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2340 - 40 - 1C2340OBO11 1 0.317 0.847 0.506 - 1C2340OBO44 2 -0.155 0.225 0.507 - 1C2340OBO77 3 -0.053 0.400 0.294 - 1C2340OBO88 4 -0.097 0.125 0.294 - 1C2340OBO55 5 0.202 0.848 0.294 - 1C2340OBT66 6 0.164 0.574 0.294 - 1C2340OBO33 7 0.062 0.399 0.506 - 1C2340OBO22 8 0.106 0.673 0.507 - 1C2340 OB34 9 -0.031 0.293 0.730 - 1C2340 OB14 10 0.316 0.988 0.729 - 1C2340 OB43 11 0.229 0.342 0.706 - 1C2340 OB85 12 -0.221 0.057 0.070 - 1C2340 OB78 13 -0.052 0.259 0.071 - 1C2340 OB58 14 0.035 0.008 0.095 - 1C2340OBT67 15 0.040 0.505 0.070 - 1C2340OBT56 16 0.209 0.707 0.071 - 1C2340OBT76 17 0.296 0.457 0.095 - 1C2340 OB12 18 0.229 0.742 0.730 - 1C2340 OB23 19 0.061 0.539 0.729 - 1C2340 OB21 20 0.490 0.790 0.706 - 1C2340 ST1 21 0.336 0.840 0.668 - 1C2340 ST4 22 -0.170 0.238 0.669 - 1C2340 ST7 23 -0.072 0.407 0.132 - 1C2340 ST8 24 -0.082 0.112 0.131 - 1C2340 ST5 25 0.183 0.856 0.132 - 1C2340 FET6 26 0.179 0.561 0.131 - 1C2340 ST3 27 0.081 0.391 0.668 - 1C2340 ST2 28 0.091 0.686 0.669 - 1C2340 HO3 29 0.084 0.120 0.595 - 1C2340 HO4 30 0.181 0.230 0.205 - 1C2340 HO2 31 0.441 0.679 0.205 - 1C2340 HO1 32 0.344 0.568 0.595 - 1C2340 OHS3 33 0.101 0.122 0.499 - 1C2340 OHS4 34 0.163 0.228 0.301 - 1C2340 OHS2 35 0.424 0.677 0.301 - 1C2340 OHS1 36 0.362 0.570 0.499 - 1C2340 AO4 37 0.260 0.101 0.400 - 1C2340 FE23 38 0.004 0.249 0.400 - 1C2340 FE21 39 0.265 0.698 0.400 - 1C2340 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2340.itp b/package/ClayCode/data/data/UCS/CD21/C2340.itp deleted file mode 100644 index 8356557a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2340.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2340 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2340 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2340 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2340 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2340 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2340 OBO55 5 -1.186258 16.000000 - 6 obts 1 C2340 OBT66 6 -1.174258 16.000000 - 7 obos 1 C2340 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2340 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2340 OB34 9 -1.055458 16.000000 - 10 ob 1 C2340 OB14 10 -1.055458 16.000000 - 11 ob 1 C2340 OB43 11 -1.055458 16.000000 - 12 ob 1 C2340 OB85 12 -1.055458 16.000000 - 13 ob 1 C2340 OB78 13 -1.055458 16.000000 - 14 ob 1 C2340 OB58 14 -1.055458 16.000000 - 15 obts 1 C2340 OBT67 15 -1.174258 16.000000 - 16 obts 1 C2340 OBT56 16 -1.174258 16.000000 - 17 obts 1 C2340 OBT76 17 -1.174258 16.000000 - 18 ob 1 C2340 OB12 18 -1.055458 16.000000 - 19 ob 1 C2340 OB23 19 -1.055458 16.000000 - 20 ob 1 C2340 OB21 20 -1.055458 16.000000 - 21 st 1 C2340 ST1 21 2.100000 28.090000 - 22 st 1 C2340 ST4 22 2.100000 28.090000 - 23 st 1 C2340 ST7 23 2.100000 28.090000 - 24 st 1 C2340 ST8 24 2.100000 28.090000 - 25 st 1 C2340 ST5 25 2.100000 28.090000 - 26 fet 1 C2340 FET6 26 1.575000 55.850000 - 27 st 1 C2340 ST3 27 2.100000 28.090000 - 28 st 1 C2340 ST2 28 2.100000 28.090000 - 29 ho 1 C2340 HO3 29 0.425000 1.008000 - 30 ho 1 C2340 HO4 30 0.425000 1.008000 - 31 ho 1 C2340 HO2 31 0.425000 1.008000 - 32 ho 1 C2340 HO1 32 0.425000 1.008000 - 33 ohs 1 C2340 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2340 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2340 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2340 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2340 AO4 37 1.575000 26.980000 - 38 fe2 1 C2340 FE23 38 1.360000 55.850000 - 39 fe2 1 C2340 FE21 39 1.360000 55.850000 - 40 ao 1 C2340 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2341.gro b/package/ClayCode/data/data/UCS/CD21/C2341.gro deleted file mode 100644 index c46f6d6b..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2341.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2341 - 40 - 1C2341OBO11 1 0.317 0.847 0.506 - 1C2341OBO44 2 -0.155 0.225 0.507 - 1C2341OBO77 3 -0.053 0.400 0.294 - 1C2341OBO88 4 -0.097 0.125 0.294 - 1C2341OBO55 5 0.202 0.848 0.294 - 1C2341OBT66 6 0.164 0.574 0.294 - 1C2341OBO33 7 0.062 0.399 0.506 - 1C2341OBO22 8 0.106 0.673 0.507 - 1C2341 OB34 9 -0.031 0.293 0.730 - 1C2341 OB14 10 0.316 0.988 0.729 - 1C2341 OB43 11 0.229 0.342 0.706 - 1C2341 OB85 12 -0.221 0.057 0.070 - 1C2341 OB78 13 -0.052 0.259 0.071 - 1C2341 OB58 14 0.035 0.008 0.095 - 1C2341OBT67 15 0.040 0.505 0.070 - 1C2341OBT56 16 0.209 0.707 0.071 - 1C2341OBT76 17 0.296 0.457 0.095 - 1C2341 OB12 18 0.229 0.742 0.730 - 1C2341 OB23 19 0.061 0.539 0.729 - 1C2341 OB21 20 0.490 0.790 0.706 - 1C2341 ST1 21 0.336 0.840 0.668 - 1C2341 ST4 22 -0.170 0.238 0.669 - 1C2341 ST7 23 -0.072 0.407 0.132 - 1C2341 ST8 24 -0.082 0.112 0.131 - 1C2341 ST5 25 0.183 0.856 0.132 - 1C2341 FET6 26 0.179 0.561 0.131 - 1C2341 ST3 27 0.081 0.391 0.668 - 1C2341 ST2 28 0.091 0.686 0.669 - 1C2341 HO3 29 0.084 0.120 0.595 - 1C2341 HO4 30 0.181 0.230 0.205 - 1C2341 HO2 31 0.441 0.679 0.205 - 1C2341 HO1 32 0.344 0.568 0.595 - 1C2341 OHS3 33 0.101 0.122 0.499 - 1C2341 OHS4 34 0.163 0.228 0.301 - 1C2341 OHS2 35 0.424 0.677 0.301 - 1C2341 OHS1 36 0.362 0.570 0.499 - 1C2341 AO4 37 0.260 0.101 0.400 - 1C2341 FE23 38 0.004 0.249 0.400 - 1C2341 MGO1 39 0.265 0.698 0.400 - 1C2341 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2341.itp b/package/ClayCode/data/data/UCS/CD21/C2341.itp deleted file mode 100644 index 97e3492a..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2341.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2341 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2341 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2341 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2341 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2341 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2341 OBO55 5 -1.186258 16.000000 - 6 obts 1 C2341 OBT66 6 -1.174258 16.000000 - 7 obos 1 C2341 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2341 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2341 OB34 9 -1.055458 16.000000 - 10 ob 1 C2341 OB14 10 -1.055458 16.000000 - 11 ob 1 C2341 OB43 11 -1.055458 16.000000 - 12 ob 1 C2341 OB85 12 -1.055458 16.000000 - 13 ob 1 C2341 OB78 13 -1.055458 16.000000 - 14 ob 1 C2341 OB58 14 -1.055458 16.000000 - 15 obts 1 C2341 OBT67 15 -1.174258 16.000000 - 16 obts 1 C2341 OBT56 16 -1.174258 16.000000 - 17 obts 1 C2341 OBT76 17 -1.174258 16.000000 - 18 ob 1 C2341 OB12 18 -1.055458 16.000000 - 19 ob 1 C2341 OB23 19 -1.055458 16.000000 - 20 ob 1 C2341 OB21 20 -1.055458 16.000000 - 21 st 1 C2341 ST1 21 2.100000 28.090000 - 22 st 1 C2341 ST4 22 2.100000 28.090000 - 23 st 1 C2341 ST7 23 2.100000 28.090000 - 24 st 1 C2341 ST8 24 2.100000 28.090000 - 25 st 1 C2341 ST5 25 2.100000 28.090000 - 26 fet 1 C2341 FET6 26 1.575000 55.850000 - 27 st 1 C2341 ST3 27 2.100000 28.090000 - 28 st 1 C2341 ST2 28 2.100000 28.090000 - 29 ho 1 C2341 HO3 29 0.425000 1.008000 - 30 ho 1 C2341 HO4 30 0.425000 1.008000 - 31 ho 1 C2341 HO2 31 0.425000 1.008000 - 32 ho 1 C2341 HO1 32 0.425000 1.008000 - 33 ohs 1 C2341 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2341 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2341 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2341 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2341 AO4 37 1.575000 26.980000 - 38 fe2 1 C2341 FE23 38 1.360000 55.850000 - 39 mgo 1 C2341 MGO1 39 1.360000 24.310000 - 40 ao 1 C2341 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2342.gro b/package/ClayCode/data/data/UCS/CD21/C2342.gro deleted file mode 100644 index 98066853..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2342.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2342 - 40 - 1C2342OBO11 1 0.317 0.847 0.506 - 1C2342OBO44 2 -0.155 0.225 0.507 - 1C2342OBO77 3 -0.053 0.400 0.294 - 1C2342OBO88 4 -0.097 0.125 0.294 - 1C2342OBO55 5 0.202 0.848 0.294 - 1C2342OBT66 6 0.164 0.574 0.294 - 1C2342OBO33 7 0.062 0.399 0.506 - 1C2342OBO22 8 0.106 0.673 0.507 - 1C2342 OB34 9 -0.031 0.293 0.730 - 1C2342 OB14 10 0.316 0.988 0.729 - 1C2342 OB43 11 0.229 0.342 0.706 - 1C2342 OB85 12 -0.221 0.057 0.070 - 1C2342 OB78 13 -0.052 0.259 0.071 - 1C2342 OB58 14 0.035 0.008 0.095 - 1C2342OBT67 15 0.040 0.505 0.070 - 1C2342OBT56 16 0.209 0.707 0.071 - 1C2342OBT76 17 0.296 0.457 0.095 - 1C2342 OB12 18 0.229 0.742 0.730 - 1C2342 OB23 19 0.061 0.539 0.729 - 1C2342 OB21 20 0.490 0.790 0.706 - 1C2342 ST1 21 0.336 0.840 0.668 - 1C2342 ST4 22 -0.170 0.238 0.669 - 1C2342 ST7 23 -0.072 0.407 0.132 - 1C2342 ST8 24 -0.082 0.112 0.131 - 1C2342 ST5 25 0.183 0.856 0.132 - 1C2342 FET6 26 0.179 0.561 0.131 - 1C2342 ST3 27 0.081 0.391 0.668 - 1C2342 ST2 28 0.091 0.686 0.669 - 1C2342 HO3 29 0.084 0.120 0.595 - 1C2342 HO4 30 0.181 0.230 0.205 - 1C2342 HO2 31 0.441 0.679 0.205 - 1C2342 HO1 32 0.344 0.568 0.595 - 1C2342 OHS3 33 0.101 0.122 0.499 - 1C2342 OHS4 34 0.163 0.228 0.301 - 1C2342 OHS2 35 0.424 0.677 0.301 - 1C2342 OHS1 36 0.362 0.570 0.499 - 1C2342 AO4 37 0.260 0.101 0.400 - 1C2342 MGO3 38 0.004 0.249 0.400 - 1C2342 FE21 39 0.265 0.698 0.400 - 1C2342 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2342.itp b/package/ClayCode/data/data/UCS/CD21/C2342.itp deleted file mode 100644 index fd398940..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2342.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2342 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2342 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2342 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2342 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2342 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2342 OBO55 5 -1.186258 16.000000 - 6 obts 1 C2342 OBT66 6 -1.174258 16.000000 - 7 obos 1 C2342 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2342 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2342 OB34 9 -1.055458 16.000000 - 10 ob 1 C2342 OB14 10 -1.055458 16.000000 - 11 ob 1 C2342 OB43 11 -1.055458 16.000000 - 12 ob 1 C2342 OB85 12 -1.055458 16.000000 - 13 ob 1 C2342 OB78 13 -1.055458 16.000000 - 14 ob 1 C2342 OB58 14 -1.055458 16.000000 - 15 obts 1 C2342 OBT67 15 -1.174258 16.000000 - 16 obts 1 C2342 OBT56 16 -1.174258 16.000000 - 17 obts 1 C2342 OBT76 17 -1.174258 16.000000 - 18 ob 1 C2342 OB12 18 -1.055458 16.000000 - 19 ob 1 C2342 OB23 19 -1.055458 16.000000 - 20 ob 1 C2342 OB21 20 -1.055458 16.000000 - 21 st 1 C2342 ST1 21 2.100000 28.090000 - 22 st 1 C2342 ST4 22 2.100000 28.090000 - 23 st 1 C2342 ST7 23 2.100000 28.090000 - 24 st 1 C2342 ST8 24 2.100000 28.090000 - 25 st 1 C2342 ST5 25 2.100000 28.090000 - 26 fet 1 C2342 FET6 26 1.575000 55.850000 - 27 st 1 C2342 ST3 27 2.100000 28.090000 - 28 st 1 C2342 ST2 28 2.100000 28.090000 - 29 ho 1 C2342 HO3 29 0.425000 1.008000 - 30 ho 1 C2342 HO4 30 0.425000 1.008000 - 31 ho 1 C2342 HO2 31 0.425000 1.008000 - 32 ho 1 C2342 HO1 32 0.425000 1.008000 - 33 ohs 1 C2342 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2342 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2342 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2342 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2342 AO4 37 1.575000 26.980000 - 38 mgo 1 C2342 MGO3 38 1.360000 24.310000 - 39 fe2 1 C2342 FE21 39 1.360000 55.850000 - 40 ao 1 C2342 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/C2343.gro b/package/ClayCode/data/data/UCS/CD21/C2343.gro deleted file mode 100644 index 435970fa..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2343.gro +++ /dev/null @@ -1,43 +0,0 @@ -C2343 - 40 - 1C2343OBO11 1 0.317 0.847 0.506 - 1C2343OBO44 2 -0.155 0.225 0.507 - 1C2343OBO77 3 -0.053 0.400 0.294 - 1C2343OBO88 4 -0.097 0.125 0.294 - 1C2343OBO55 5 0.202 0.848 0.294 - 1C2343OBT66 6 0.164 0.574 0.294 - 1C2343OBO33 7 0.062 0.399 0.506 - 1C2343OBO22 8 0.106 0.673 0.507 - 1C2343 OB34 9 -0.031 0.293 0.730 - 1C2343 OB14 10 0.316 0.988 0.729 - 1C2343 OB43 11 0.229 0.342 0.706 - 1C2343 OB85 12 -0.221 0.057 0.070 - 1C2343 OB78 13 -0.052 0.259 0.071 - 1C2343 OB58 14 0.035 0.008 0.095 - 1C2343OBT67 15 0.040 0.505 0.070 - 1C2343OBT56 16 0.209 0.707 0.071 - 1C2343OBT76 17 0.296 0.457 0.095 - 1C2343 OB12 18 0.229 0.742 0.730 - 1C2343 OB23 19 0.061 0.539 0.729 - 1C2343 OB21 20 0.490 0.790 0.706 - 1C2343 ST1 21 0.336 0.840 0.668 - 1C2343 ST4 22 -0.170 0.238 0.669 - 1C2343 ST7 23 -0.072 0.407 0.132 - 1C2343 ST8 24 -0.082 0.112 0.131 - 1C2343 ST5 25 0.183 0.856 0.132 - 1C2343 FET6 26 0.179 0.561 0.131 - 1C2343 ST3 27 0.081 0.391 0.668 - 1C2343 ST2 28 0.091 0.686 0.669 - 1C2343 HO3 29 0.084 0.120 0.595 - 1C2343 HO4 30 0.181 0.230 0.205 - 1C2343 HO2 31 0.441 0.679 0.205 - 1C2343 HO1 32 0.344 0.568 0.595 - 1C2343 OHS3 33 0.101 0.122 0.499 - 1C2343 OHS4 34 0.163 0.228 0.301 - 1C2343 OHS2 35 0.424 0.677 0.301 - 1C2343 OHS1 36 0.362 0.570 0.499 - 1C2343 AO4 37 0.260 0.101 0.400 - 1C2343 MGO3 38 0.004 0.249 0.400 - 1C2343 MGO1 39 0.265 0.698 0.400 - 1C2343 AO2 40 0.005 0.549 0.400 - 0.51600 0.89660 0.93470 diff --git a/package/ClayCode/data/data/UCS/CD21/C2343.itp b/package/ClayCode/data/data/UCS/CD21/C2343.itp deleted file mode 100644 index 3ee26939..00000000 --- a/package/ClayCode/data/data/UCS/CD21/C2343.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -C2343 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 C2343 OBO11 1 -1.186258 16.000000 - 2 obos 1 C2343 OBO44 2 -1.186258 16.000000 - 3 obos 1 C2343 OBO77 3 -1.186258 16.000000 - 4 obos 1 C2343 OBO88 4 -1.186258 16.000000 - 5 obos 1 C2343 OBO55 5 -1.186258 16.000000 - 6 obts 1 C2343 OBT66 6 -1.174258 16.000000 - 7 obos 1 C2343 OBO33 7 -1.186258 16.000000 - 8 obos 1 C2343 OBO22 8 -1.186258 16.000000 - 9 ob 1 C2343 OB34 9 -1.055458 16.000000 - 10 ob 1 C2343 OB14 10 -1.055458 16.000000 - 11 ob 1 C2343 OB43 11 -1.055458 16.000000 - 12 ob 1 C2343 OB85 12 -1.055458 16.000000 - 13 ob 1 C2343 OB78 13 -1.055458 16.000000 - 14 ob 1 C2343 OB58 14 -1.055458 16.000000 - 15 obts 1 C2343 OBT67 15 -1.174258 16.000000 - 16 obts 1 C2343 OBT56 16 -1.174258 16.000000 - 17 obts 1 C2343 OBT76 17 -1.174258 16.000000 - 18 ob 1 C2343 OB12 18 -1.055458 16.000000 - 19 ob 1 C2343 OB23 19 -1.055458 16.000000 - 20 ob 1 C2343 OB21 20 -1.055458 16.000000 - 21 st 1 C2343 ST1 21 2.100000 28.090000 - 22 st 1 C2343 ST4 22 2.100000 28.090000 - 23 st 1 C2343 ST7 23 2.100000 28.090000 - 24 st 1 C2343 ST8 24 2.100000 28.090000 - 25 st 1 C2343 ST5 25 2.100000 28.090000 - 26 fet 1 C2343 FET6 26 1.575000 55.850000 - 27 st 1 C2343 ST3 27 2.100000 28.090000 - 28 st 1 C2343 ST2 28 2.100000 28.090000 - 29 ho 1 C2343 HO3 29 0.425000 1.008000 - 30 ho 1 C2343 HO4 30 0.425000 1.008000 - 31 ho 1 C2343 HO2 31 0.425000 1.008000 - 32 ho 1 C2343 HO1 32 0.425000 1.008000 - 33 ohs 1 C2343 OHS3 33 -1.086260 16.000000 - 34 ohs 1 C2343 OHS4 34 -1.086260 16.000000 - 35 ohs 1 C2343 OHS2 35 -1.086260 16.000000 - 36 ohs 1 C2343 OHS1 36 -1.086260 16.000000 - 37 ao 1 C2343 AO4 37 1.575000 26.980000 - 38 mgo 1 C2343 MGO3 38 1.360000 24.310000 - 39 mgo 1 C2343 MGO1 39 1.360000 24.310000 - 40 ao 1 C2343 AO2 40 1.575000 26.980000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/CD21/full_df.csv b/package/ClayCode/data/data/UCS/CD21/full_df.csv deleted file mode 100644 index ed5c2e2d..00000000 --- a/package/ClayCode/data/data/UCS/CD21/full_df.csv +++ /dev/null @@ -1,26 +0,0 @@ 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diff --git a/package/ClayCode/data/data/UCS/CD21/info.csv b/package/ClayCode/data/data/UCS/CD21/info.csv deleted file mode 100644 index 3f8507e4..00000000 --- a/package/ClayCode/data/data/UCS/CD21/info.csv +++ /dev/null @@ -1,344 +0,0 @@ -uc_id,base_id,substitution_sheet,substitutions,substitution_loc,charge,n_substitutions -001,000,T,ST1 -> AT1,t,-1.0,1 -002,000,T,ST3 -> AT3,t,-1.0,1 -003,000,T,ST8 -> AT8,b,-1.0,1 -004,000,T,ST6 -> AT6,b,-1.0,1 -005,000,T,ST1 -> FET1,t,-1.0,1 -006,000,T,ST3 -> FET3,t,-1.0,1 -007,000,T,ST8 -> FET8,b,-1.0,1 -008,000,T,ST6 -> FET6,b,-1.0,1 -009,000,O,AO3 -> FEO3,other,0.0,1 -010,000,O,AO1 -> FEO1,other,0.0,1 -011,000,O,AO3 -> FE23,other,-1.0,1 -012,000,O,AO1 -> FE21,other,-1.0,1 -013,000,O,AO3 -> MGO3,other,-1.0,1 -014,000,O,AO1 -> MGO1,other,-1.0,1 -015,000,T,ST1 -> AT1;ST3 -> AT3,t,-2.0,2 -016,000,T,ST1 -> AT1;ST8 -> AT8,b,-2.0,2 -017,000,T,ST1 -> AT1;ST6 -> AT6,b,-2.0,2 -018,000,T,ST1 -> AT1;ST3 -> FET3,t,-2.0,2 -019,000,T,ST1 -> AT1;ST8 -> FET8,b,-2.0,2 -020,000,T,ST1 -> AT1;ST6 -> FET6,b,-2.0,2 -021,000,O,AO3 -> FEO3;ST1 -> AT1,other,-1.0,2 -022,000,O,AO1 -> FEO1;ST1 -> AT1,other,-1.0,2 -023,000,O,AO3 -> FE23;ST1 -> AT1,other,-2.0,2 -024,000,O,AO1 -> FE21;ST1 -> AT1,other,-2.0,2 -025,000,O,AO3 -> MGO3;ST1 -> AT1,other,-2.0,2 -026,000,O,AO1 -> MGO1;ST1 -> AT1,other,-2.0,2 -027,000,T,ST3 -> AT3;ST8 -> AT8,b,-2.0,2 -028,000,T,ST3 -> AT3;ST6 -> AT6,b,-2.0,2 -029,000,T,ST1 -> FET1;ST3 -> AT3,t,-2.0,2 -030,000,T,ST3 -> AT3;ST8 -> FET8,b,-2.0,2 -031,000,T,ST3 -> AT3;ST6 -> FET6,b,-2.0,2 -032,000,O,AO3 -> FEO3;ST3 -> AT3,other,-1.0,2 -033,000,O,AO1 -> FEO1;ST3 -> AT3,other,-1.0,2 -034,000,O,AO3 -> FE23;ST3 -> AT3,other,-2.0,2 -035,000,O,AO1 -> FE21;ST3 -> AT3,other,-2.0,2 -036,000,O,AO3 -> MGO3;ST3 -> AT3,other,-2.0,2 -037,000,O,AO1 -> MGO1;ST3 -> AT3,other,-2.0,2 -038,000,T,ST6 -> AT6;ST8 -> AT8,b,-2.0,2 -039,000,T,ST1 -> FET1;ST8 -> AT8,t,-2.0,2 -040,000,T,ST3 -> FET3;ST8 -> AT8,t,-2.0,2 -041,000,T,ST6 -> FET6;ST8 -> AT8,b,-2.0,2 -042,000,O,AO3 -> FEO3;ST8 -> AT8,other,-1.0,2 -043,000,O,AO1 -> FEO1;ST8 -> AT8,other,-1.0,2 -044,000,O,AO3 -> FE23;ST8 -> AT8,other,-2.0,2 -045,000,O,AO1 -> FE21;ST8 -> AT8,other,-2.0,2 -046,000,O,AO3 -> MGO3;ST8 -> AT8,other,-2.0,2 -047,000,O,AO1 -> MGO1;ST8 -> AT8,other,-2.0,2 -048,000,T,ST1 -> FET1;ST6 -> AT6,t,-2.0,2 -049,000,T,ST3 -> FET3;ST6 -> AT6,t,-2.0,2 -050,000,T,ST6 -> AT6;ST8 -> FET8,b,-2.0,2 -051,000,O,AO3 -> FEO3;ST6 -> AT6,other,-1.0,2 -052,000,O,AO1 -> FEO1;ST6 -> AT6,other,-1.0,2 -053,000,O,AO3 -> FE23;ST6 -> AT6,other,-2.0,2 -054,000,O,AO1 -> FE21;ST6 -> AT6,other,-2.0,2 -055,000,O,AO3 -> MGO3;ST6 -> AT6,other,-2.0,2 -056,000,O,AO1 -> MGO1;ST6 -> AT6,other,-2.0,2 -057,000,T,ST1 -> FET1;ST3 -> FET3,t,-2.0,2 -058,000,T,ST1 -> FET1;ST8 -> FET8,b,-2.0,2 -059,000,T,ST1 -> FET1;ST6 -> FET6,b,-2.0,2 -060,000,O,AO3 -> FEO3;ST1 -> FET1,other,-1.0,2 -061,000,O,AO1 -> FEO1;ST1 -> FET1,other,-1.0,2 -062,000,O,AO3 -> FE23;ST1 -> FET1,other,-2.0,2 -063,000,O,AO1 -> FE21;ST1 -> FET1,other,-2.0,2 -064,000,O,AO3 -> MGO3;ST1 -> FET1,other,-2.0,2 -065,000,O,AO1 -> MGO1;ST1 -> FET1,other,-2.0,2 -066,000,T,ST3 -> FET3;ST8 -> FET8,b,-2.0,2 -067,000,T,ST3 -> FET3;ST6 -> FET6,b,-2.0,2 -068,000,O,AO3 -> FEO3;ST3 -> FET3,other,-1.0,2 -069,000,O,AO1 -> FEO1;ST3 -> FET3,other,-1.0,2 -070,000,O,AO3 -> FE23;ST3 -> FET3,other,-2.0,2 -071,000,O,AO1 -> FE21;ST3 -> FET3,other,-2.0,2 -072,000,O,AO3 -> MGO3;ST3 -> FET3,other,-2.0,2 -073,000,O,AO1 -> MGO1;ST3 -> FET3,other,-2.0,2 -074,000,T,ST6 -> FET6;ST8 -> FET8,b,-2.0,2 -075,000,O,AO3 -> FEO3;ST8 -> FET8,other,-1.0,2 -076,000,O,AO1 -> FEO1;ST8 -> FET8,other,-1.0,2 -077,000,O,AO3 -> FE23;ST8 -> FET8,other,-2.0,2 -078,000,O,AO1 -> FE21;ST8 -> FET8,other,-2.0,2 -079,000,O,AO3 -> MGO3;ST8 -> FET8,other,-2.0,2 -080,000,O,AO1 -> MGO1;ST8 -> FET8,other,-2.0,2 -081,000,O,AO3 -> FEO3;ST6 -> FET6,other,-1.0,2 -082,000,O,AO1 -> FEO1;ST6 -> FET6,other,-1.0,2 -083,000,O,AO3 -> FE23;ST6 -> FET6,other,-2.0,2 -084,000,O,AO1 -> FE21;ST6 -> FET6,other,-2.0,2 -085,000,O,AO3 -> MGO3;ST6 -> FET6,other,-2.0,2 -086,000,O,AO1 -> MGO1;ST6 -> FET6,other,-2.0,2 -087,000,O,AO1 -> FEO1;AO3 -> FEO3,other,0.0,2 -088,000,O,AO1 -> FE21;AO3 -> FEO3,other,-1.0,2 -089,000,O,AO1 -> MGO1;AO3 -> FEO3,other,-1.0,2 -090,000,O,AO1 -> FEO1;AO3 -> FE23,other,-1.0,2 -091,000,O,AO1 -> FEO1;AO3 -> MGO3,other,-1.0,2 -092,000,O,AO1 -> FE21;AO3 -> FE23,other,-2.0,2 -093,000,O,AO1 -> MGO1;AO3 -> FE23,other,-2.0,2 -094,000,O,AO1 -> FE21;AO3 -> MGO3,other,-2.0,2 -095,000,O,AO1 -> MGO1;AO3 -> MGO3,other,-2.0,2 -096,000,T,ST1 -> AT1;ST3 -> AT3;ST8 -> AT8,b,-3.0,3 -097,000,T,ST1 -> AT1;ST3 -> AT3;ST6 -> AT6,b,-3.0,3 -098,000,T,ST1 -> AT1;ST3 -> AT3;ST8 -> FET8,b,-3.0,3 -099,000,T,ST1 -> AT1;ST3 -> AT3;ST6 -> FET6,b,-3.0,3 -100,000,O,AO3 -> FEO3;ST1 -> AT1;ST3 -> AT3,other,-2.0,3 -101,000,O,AO1 -> FEO1;ST1 -> AT1;ST3 -> AT3,other,-2.0,3 -102,000,O,AO3 -> FE23;ST1 -> AT1;ST3 -> AT3,other,-3.0,3 -103,000,O,AO1 -> FE21;ST1 -> AT1;ST3 -> AT3,other,-3.0,3 -104,000,O,AO3 -> MGO3;ST1 -> AT1;ST3 -> AT3,other,-3.0,3 -105,000,O,AO1 -> MGO1;ST1 -> AT1;ST3 -> AT3,other,-3.0,3 -106,000,T,ST1 -> AT1;ST6 -> AT6;ST8 -> AT8,b,-3.0,3 -107,000,T,ST1 -> AT1;ST3 -> FET3;ST8 -> AT8,t,-3.0,3 -108,000,T,ST1 -> AT1;ST6 -> FET6;ST8 -> AT8,b,-3.0,3 -109,000,O,AO3 -> FEO3;ST1 -> AT1;ST8 -> AT8,other,-2.0,3 -110,000,O,AO1 -> FEO1;ST1 -> AT1;ST8 -> AT8,other,-2.0,3 -111,000,O,AO3 -> FE23;ST1 -> AT1;ST8 -> AT8,other,-3.0,3 -112,000,O,AO1 -> FE21;ST1 -> AT1;ST8 -> AT8,other,-3.0,3 -113,000,O,AO3 -> MGO3;ST1 -> AT1;ST8 -> AT8,other,-3.0,3 -114,000,O,AO1 -> MGO1;ST1 -> AT1;ST8 -> AT8,other,-3.0,3 -115,000,T,ST1 -> AT1;ST3 -> FET3;ST6 -> AT6,t,-3.0,3 -116,000,T,ST1 -> AT1;ST6 -> AT6;ST8 -> FET8,b,-3.0,3 -117,000,O,AO3 -> FEO3;ST1 -> AT1;ST6 -> AT6,other,-2.0,3 -118,000,O,AO1 -> FEO1;ST1 -> AT1;ST6 -> AT6,other,-2.0,3 -119,000,O,AO3 -> FE23;ST1 -> AT1;ST6 -> AT6,other,-3.0,3 -120,000,O,AO1 -> FE21;ST1 -> AT1;ST6 -> AT6,other,-3.0,3 -121,000,O,AO3 -> MGO3;ST1 -> AT1;ST6 -> AT6,other,-3.0,3 -122,000,O,AO1 -> MGO1;ST1 -> AT1;ST6 -> AT6,other,-3.0,3 -123,000,T,ST1 -> AT1;ST3 -> FET3;ST8 -> FET8,b,-3.0,3 -124,000,T,ST1 -> AT1;ST3 -> FET3;ST6 -> FET6,b,-3.0,3 -125,000,O,AO3 -> FEO3;ST1 -> AT1;ST3 -> FET3,other,-2.0,3 -126,000,O,AO1 -> FEO1;ST1 -> AT1;ST3 -> FET3,other,-2.0,3 -127,000,O,AO3 -> FE23;ST1 -> AT1;ST3 -> FET3,other,-3.0,3 -128,000,O,AO1 -> FE21;ST1 -> AT1;ST3 -> FET3,other,-3.0,3 -129,000,O,AO3 -> MGO3;ST1 -> AT1;ST3 -> FET3,other,-3.0,3 -130,000,O,AO1 -> MGO1;ST1 -> AT1;ST3 -> FET3,other,-3.0,3 -131,000,T,ST1 -> AT1;ST6 -> FET6;ST8 -> FET8,b,-3.0,3 -132,000,O,AO3 -> FEO3;ST1 -> AT1;ST8 -> FET8,other,-2.0,3 -133,000,O,AO1 -> FEO1;ST1 -> AT1;ST8 -> FET8,other,-2.0,3 -134,000,O,AO3 -> FE23;ST1 -> AT1;ST8 -> FET8,other,-3.0,3 -135,000,O,AO1 -> FE21;ST1 -> AT1;ST8 -> FET8,other,-3.0,3 -136,000,O,AO3 -> MGO3;ST1 -> AT1;ST8 -> FET8,other,-3.0,3 -137,000,O,AO1 -> MGO1;ST1 -> AT1;ST8 -> FET8,other,-3.0,3 -138,000,O,AO3 -> FEO3;ST1 -> AT1;ST6 -> FET6,other,-2.0,3 -139,000,O,AO1 -> FEO1;ST1 -> AT1;ST6 -> FET6,other,-2.0,3 -140,000,O,AO3 -> FE23;ST1 -> AT1;ST6 -> FET6,other,-3.0,3 -141,000,O,AO1 -> FE21;ST1 -> AT1;ST6 -> FET6,other,-3.0,3 -142,000,O,AO3 -> MGO3;ST1 -> AT1;ST6 -> FET6,other,-3.0,3 -143,000,O,AO1 -> MGO1;ST1 -> AT1;ST6 -> FET6,other,-3.0,3 -144,000,O,AO1 -> FEO1;AO3 -> FEO3;ST1 -> AT1,other,-1.0,3 -145,000,O,AO1 -> FE21;AO3 -> FEO3;ST1 -> AT1,other,-2.0,3 -146,000,O,AO1 -> MGO1;AO3 -> FEO3;ST1 -> AT1,other,-2.0,3 -147,000,O,AO1 -> FEO1;AO3 -> FE23;ST1 -> AT1,other,-2.0,3 -148,000,O,AO1 -> FEO1;AO3 -> MGO3;ST1 -> AT1,other,-2.0,3 -149,000,O,AO1 -> FE21;AO3 -> FE23;ST1 -> AT1,other,-3.0,3 -150,000,O,AO1 -> MGO1;AO3 -> FE23;ST1 -> AT1,other,-3.0,3 -151,000,O,AO1 -> FE21;AO3 -> MGO3;ST1 -> AT1,other,-3.0,3 -152,000,O,AO1 -> MGO1;AO3 -> MGO3;ST1 -> AT1,other,-3.0,3 -153,000,T,ST3 -> AT3;ST6 -> AT6;ST8 -> AT8,b,-3.0,3 -154,000,T,ST1 -> FET1;ST3 -> AT3;ST8 -> AT8,t,-3.0,3 -155,000,T,ST3 -> AT3;ST6 -> FET6;ST8 -> AT8,b,-3.0,3 -156,000,O,AO3 -> FEO3;ST3 -> AT3;ST8 -> AT8,other,-2.0,3 -157,000,O,AO1 -> FEO1;ST3 -> AT3;ST8 -> AT8,other,-2.0,3 -158,000,O,AO3 -> FE23;ST3 -> AT3;ST8 -> AT8,other,-3.0,3 -159,000,O,AO1 -> FE21;ST3 -> AT3;ST8 -> AT8,other,-3.0,3 -160,000,O,AO3 -> MGO3;ST3 -> AT3;ST8 -> AT8,other,-3.0,3 -161,000,O,AO1 -> MGO1;ST3 -> AT3;ST8 -> AT8,other,-3.0,3 -162,000,T,ST1 -> FET1;ST3 -> AT3;ST6 -> AT6,t,-3.0,3 -163,000,T,ST3 -> AT3;ST6 -> AT6;ST8 -> FET8,b,-3.0,3 -164,000,O,AO3 -> FEO3;ST3 -> AT3;ST6 -> AT6,other,-2.0,3 -165,000,O,AO1 -> FEO1;ST3 -> AT3;ST6 -> AT6,other,-2.0,3 -166,000,O,AO3 -> FE23;ST3 -> AT3;ST6 -> AT6,other,-3.0,3 -167,000,O,AO1 -> FE21;ST3 -> AT3;ST6 -> AT6,other,-3.0,3 -168,000,O,AO3 -> MGO3;ST3 -> AT3;ST6 -> AT6,other,-3.0,3 -169,000,O,AO1 -> MGO1;ST3 -> AT3;ST6 -> AT6,other,-3.0,3 -170,000,T,ST1 -> FET1;ST3 -> AT3;ST8 -> FET8,b,-3.0,3 -171,000,T,ST1 -> FET1;ST3 -> AT3;ST6 -> FET6,b,-3.0,3 -172,000,O,AO3 -> FEO3;ST1 -> FET1;ST3 -> AT3,other,-2.0,3 -173,000,O,AO1 -> FEO1;ST1 -> FET1;ST3 -> AT3,other,-2.0,3 -174,000,O,AO3 -> FE23;ST1 -> FET1;ST3 -> AT3,other,-3.0,3 -175,000,O,AO1 -> FE21;ST1 -> FET1;ST3 -> AT3,other,-3.0,3 -176,000,O,AO3 -> MGO3;ST1 -> FET1;ST3 -> AT3,other,-3.0,3 -177,000,O,AO1 -> MGO1;ST1 -> FET1;ST3 -> AT3,other,-3.0,3 -178,000,T,ST3 -> AT3;ST6 -> FET6;ST8 -> FET8,b,-3.0,3 -179,000,O,AO3 -> FEO3;ST3 -> AT3;ST8 -> FET8,other,-2.0,3 -180,000,O,AO1 -> FEO1;ST3 -> AT3;ST8 -> FET8,other,-2.0,3 -181,000,O,AO3 -> FE23;ST3 -> AT3;ST8 -> FET8,other,-3.0,3 -182,000,O,AO1 -> FE21;ST3 -> AT3;ST8 -> FET8,other,-3.0,3 -183,000,O,AO3 -> MGO3;ST3 -> AT3;ST8 -> FET8,other,-3.0,3 -184,000,O,AO1 -> MGO1;ST3 -> AT3;ST8 -> FET8,other,-3.0,3 -185,000,O,AO3 -> FEO3;ST3 -> AT3;ST6 -> FET6,other,-2.0,3 -186,000,O,AO1 -> FEO1;ST3 -> AT3;ST6 -> FET6,other,-2.0,3 -187,000,O,AO3 -> FE23;ST3 -> AT3;ST6 -> FET6,other,-3.0,3 -188,000,O,AO1 -> FE21;ST3 -> AT3;ST6 -> FET6,other,-3.0,3 -189,000,O,AO3 -> MGO3;ST3 -> AT3;ST6 -> FET6,other,-3.0,3 -190,000,O,AO1 -> MGO1;ST3 -> AT3;ST6 -> FET6,other,-3.0,3 -191,000,O,AO1 -> FEO1;AO3 -> FEO3;ST3 -> AT3,other,-1.0,3 -192,000,O,AO1 -> FE21;AO3 -> FEO3;ST3 -> AT3,other,-2.0,3 -193,000,O,AO1 -> MGO1;AO3 -> FEO3;ST3 -> AT3,other,-2.0,3 -194,000,O,AO1 -> FEO1;AO3 -> FE23;ST3 -> AT3,other,-2.0,3 -195,000,O,AO1 -> FEO1;AO3 -> MGO3;ST3 -> AT3,other,-2.0,3 -196,000,O,AO1 -> FE21;AO3 -> FE23;ST3 -> AT3,other,-3.0,3 -197,000,O,AO1 -> MGO1;AO3 -> FE23;ST3 -> AT3,other,-3.0,3 -198,000,O,AO1 -> FE21;AO3 -> MGO3;ST3 -> AT3,other,-3.0,3 -199,000,O,AO1 -> MGO1;AO3 -> MGO3;ST3 -> AT3,other,-3.0,3 -200,000,T,ST1 -> FET1;ST6 -> AT6;ST8 -> AT8,t,-3.0,3 -201,000,T,ST3 -> FET3;ST6 -> AT6;ST8 -> AT8,t,-3.0,3 -202,000,O,AO3 -> FEO3;ST6 -> AT6;ST8 -> AT8,other,-2.0,3 -203,000,O,AO1 -> FEO1;ST6 -> AT6;ST8 -> AT8,other,-2.0,3 -204,000,O,AO3 -> FE23;ST6 -> AT6;ST8 -> AT8,other,-3.0,3 -205,000,O,AO1 -> FE21;ST6 -> AT6;ST8 -> AT8,other,-3.0,3 -206,000,O,AO3 -> MGO3;ST6 -> AT6;ST8 -> AT8,other,-3.0,3 -207,000,O,AO1 -> MGO1;ST6 -> AT6;ST8 -> AT8,other,-3.0,3 -208,000,T,ST1 -> FET1;ST3 -> FET3;ST8 -> AT8,t,-3.0,3 -209,000,T,ST1 -> FET1;ST6 -> FET6;ST8 -> AT8,b,-3.0,3 -210,000,O,AO3 -> FEO3;ST1 -> FET1;ST8 -> AT8,other,-2.0,3 -211,000,O,AO1 -> FEO1;ST1 -> FET1;ST8 -> AT8,other,-2.0,3 -212,000,O,AO3 -> FE23;ST1 -> FET1;ST8 -> AT8,other,-3.0,3 -213,000,O,AO1 -> FE21;ST1 -> FET1;ST8 -> AT8,other,-3.0,3 -214,000,O,AO3 -> MGO3;ST1 -> FET1;ST8 -> AT8,other,-3.0,3 -215,000,O,AO1 -> MGO1;ST1 -> FET1;ST8 -> AT8,other,-3.0,3 -216,000,T,ST3 -> FET3;ST6 -> FET6;ST8 -> AT8,b,-3.0,3 -217,000,O,AO3 -> FEO3;ST3 -> FET3;ST8 -> AT8,other,-2.0,3 -218,000,O,AO1 -> FEO1;ST3 -> FET3;ST8 -> AT8,other,-2.0,3 -219,000,O,AO3 -> FE23;ST3 -> FET3;ST8 -> AT8,other,-3.0,3 -220,000,O,AO1 -> FE21;ST3 -> FET3;ST8 -> AT8,other,-3.0,3 -221,000,O,AO3 -> MGO3;ST3 -> FET3;ST8 -> AT8,other,-3.0,3 -222,000,O,AO1 -> MGO1;ST3 -> FET3;ST8 -> AT8,other,-3.0,3 -223,000,O,AO3 -> FEO3;ST6 -> FET6;ST8 -> AT8,other,-2.0,3 -224,000,O,AO1 -> FEO1;ST6 -> FET6;ST8 -> AT8,other,-2.0,3 -225,000,O,AO3 -> FE23;ST6 -> FET6;ST8 -> AT8,other,-3.0,3 -226,000,O,AO1 -> FE21;ST6 -> FET6;ST8 -> AT8,other,-3.0,3 -227,000,O,AO3 -> MGO3;ST6 -> FET6;ST8 -> AT8,other,-3.0,3 -228,000,O,AO1 -> MGO1;ST6 -> FET6;ST8 -> AT8,other,-3.0,3 -229,000,O,AO1 -> FEO1;AO3 -> FEO3;ST8 -> AT8,other,-1.0,3 -230,000,O,AO1 -> FE21;AO3 -> FEO3;ST8 -> AT8,other,-2.0,3 -231,000,O,AO1 -> MGO1;AO3 -> FEO3;ST8 -> AT8,other,-2.0,3 -232,000,O,AO1 -> FEO1;AO3 -> FE23;ST8 -> AT8,other,-2.0,3 -233,000,O,AO1 -> FEO1;AO3 -> MGO3;ST8 -> AT8,other,-2.0,3 -234,000,O,AO1 -> FE21;AO3 -> FE23;ST8 -> AT8,other,-3.0,3 -235,000,O,AO1 -> MGO1;AO3 -> FE23;ST8 -> AT8,other,-3.0,3 -236,000,O,AO1 -> FE21;AO3 -> MGO3;ST8 -> AT8,other,-3.0,3 -237,000,O,AO1 -> MGO1;AO3 -> MGO3;ST8 -> AT8,other,-3.0,3 -238,000,T,ST1 -> FET1;ST3 -> FET3;ST6 -> AT6,t,-3.0,3 -239,000,T,ST1 -> FET1;ST6 -> AT6;ST8 -> FET8,b,-3.0,3 -240,000,O,AO3 -> FEO3;ST1 -> FET1;ST6 -> AT6,other,-2.0,3 -241,000,O,AO1 -> FEO1;ST1 -> FET1;ST6 -> AT6,other,-2.0,3 -242,000,O,AO3 -> FE23;ST1 -> FET1;ST6 -> AT6,other,-3.0,3 -243,000,O,AO1 -> FE21;ST1 -> FET1;ST6 -> AT6,other,-3.0,3 -244,000,O,AO3 -> MGO3;ST1 -> FET1;ST6 -> AT6,other,-3.0,3 -245,000,O,AO1 -> MGO1;ST1 -> FET1;ST6 -> AT6,other,-3.0,3 -246,000,T,ST3 -> FET3;ST6 -> AT6;ST8 -> FET8,b,-3.0,3 -247,000,O,AO3 -> FEO3;ST3 -> FET3;ST6 -> AT6,other,-2.0,3 -248,000,O,AO1 -> FEO1;ST3 -> FET3;ST6 -> AT6,other,-2.0,3 -249,000,O,AO3 -> FE23;ST3 -> FET3;ST6 -> AT6,other,-3.0,3 -250,000,O,AO1 -> FE21;ST3 -> FET3;ST6 -> AT6,other,-3.0,3 -251,000,O,AO3 -> MGO3;ST3 -> FET3;ST6 -> AT6,other,-3.0,3 -252,000,O,AO1 -> MGO1;ST3 -> FET3;ST6 -> AT6,other,-3.0,3 -253,000,O,AO3 -> FEO3;ST6 -> AT6;ST8 -> FET8,other,-2.0,3 -254,000,O,AO1 -> FEO1;ST6 -> AT6;ST8 -> FET8,other,-2.0,3 -255,000,O,AO3 -> FE23;ST6 -> AT6;ST8 -> FET8,other,-3.0,3 -256,000,O,AO1 -> FE21;ST6 -> AT6;ST8 -> FET8,other,-3.0,3 -257,000,O,AO3 -> MGO3;ST6 -> AT6;ST8 -> FET8,other,-3.0,3 -258,000,O,AO1 -> MGO1;ST6 -> AT6;ST8 -> FET8,other,-3.0,3 -259,000,O,AO1 -> FEO1;AO3 -> FEO3;ST6 -> AT6,other,-1.0,3 -260,000,O,AO1 -> FE21;AO3 -> FEO3;ST6 -> AT6,other,-2.0,3 -261,000,O,AO1 -> MGO1;AO3 -> FEO3;ST6 -> AT6,other,-2.0,3 -262,000,O,AO1 -> FEO1;AO3 -> FE23;ST6 -> AT6,other,-2.0,3 -263,000,O,AO1 -> FEO1;AO3 -> MGO3;ST6 -> AT6,other,-2.0,3 -264,000,O,AO1 -> FE21;AO3 -> FE23;ST6 -> AT6,other,-3.0,3 -265,000,O,AO1 -> MGO1;AO3 -> FE23;ST6 -> AT6,other,-3.0,3 -266,000,O,AO1 -> FE21;AO3 -> MGO3;ST6 -> AT6,other,-3.0,3 -267,000,O,AO1 -> MGO1;AO3 -> MGO3;ST6 -> AT6,other,-3.0,3 -268,000,T,ST1 -> FET1;ST3 -> FET3;ST8 -> FET8,b,-3.0,3 -269,000,T,ST1 -> FET1;ST3 -> FET3;ST6 -> FET6,b,-3.0,3 -270,000,O,AO3 -> FEO3;ST1 -> FET1;ST3 -> FET3,other,-2.0,3 -271,000,O,AO1 -> FEO1;ST1 -> FET1;ST3 -> FET3,other,-2.0,3 -272,000,O,AO3 -> FE23;ST1 -> FET1;ST3 -> FET3,other,-3.0,3 -273,000,O,AO1 -> FE21;ST1 -> FET1;ST3 -> FET3,other,-3.0,3 -274,000,O,AO3 -> MGO3;ST1 -> FET1;ST3 -> FET3,other,-3.0,3 -275,000,O,AO1 -> MGO1;ST1 -> FET1;ST3 -> FET3,other,-3.0,3 -276,000,T,ST1 -> FET1;ST6 -> FET6;ST8 -> FET8,b,-3.0,3 -277,000,O,AO3 -> FEO3;ST1 -> FET1;ST8 -> FET8,other,-2.0,3 -278,000,O,AO1 -> FEO1;ST1 -> FET1;ST8 -> FET8,other,-2.0,3 -279,000,O,AO3 -> FE23;ST1 -> FET1;ST8 -> FET8,other,-3.0,3 -280,000,O,AO1 -> FE21;ST1 -> FET1;ST8 -> FET8,other,-3.0,3 -281,000,O,AO3 -> MGO3;ST1 -> FET1;ST8 -> FET8,other,-3.0,3 -282,000,O,AO1 -> MGO1;ST1 -> FET1;ST8 -> FET8,other,-3.0,3 -283,000,O,AO3 -> FEO3;ST1 -> FET1;ST6 -> FET6,other,-2.0,3 -284,000,O,AO1 -> FEO1;ST1 -> FET1;ST6 -> FET6,other,-2.0,3 -285,000,O,AO3 -> FE23;ST1 -> FET1;ST6 -> FET6,other,-3.0,3 -286,000,O,AO1 -> FE21;ST1 -> FET1;ST6 -> FET6,other,-3.0,3 -287,000,O,AO3 -> MGO3;ST1 -> FET1;ST6 -> FET6,other,-3.0,3 -288,000,O,AO1 -> MGO1;ST1 -> FET1;ST6 -> FET6,other,-3.0,3 -289,000,O,AO1 -> FEO1;AO3 -> FEO3;ST1 -> FET1,other,-1.0,3 -290,000,O,AO1 -> FE21;AO3 -> FEO3;ST1 -> FET1,other,-2.0,3 -291,000,O,AO1 -> MGO1;AO3 -> FEO3;ST1 -> FET1,other,-2.0,3 -292,000,O,AO1 -> FEO1;AO3 -> FE23;ST1 -> FET1,other,-2.0,3 -293,000,O,AO1 -> FEO1;AO3 -> MGO3;ST1 -> FET1,other,-2.0,3 -294,000,O,AO1 -> FE21;AO3 -> FE23;ST1 -> FET1,other,-3.0,3 -295,000,O,AO1 -> MGO1;AO3 -> FE23;ST1 -> FET1,other,-3.0,3 -296,000,O,AO1 -> FE21;AO3 -> MGO3;ST1 -> FET1,other,-3.0,3 -297,000,O,AO1 -> MGO1;AO3 -> MGO3;ST1 -> FET1,other,-3.0,3 -298,000,T,ST3 -> FET3;ST6 -> FET6;ST8 -> FET8,b,-3.0,3 -299,000,O,AO3 -> FEO3;ST3 -> FET3;ST8 -> FET8,other,-2.0,3 -300,000,O,AO1 -> FEO1;ST3 -> FET3;ST8 -> FET8,other,-2.0,3 -301,000,O,AO3 -> FE23;ST3 -> FET3;ST8 -> FET8,other,-3.0,3 -302,000,O,AO1 -> FE21;ST3 -> FET3;ST8 -> FET8,other,-3.0,3 -303,000,O,AO3 -> MGO3;ST3 -> FET3;ST8 -> FET8,other,-3.0,3 -304,000,O,AO1 -> MGO1;ST3 -> FET3;ST8 -> FET8,other,-3.0,3 -305,000,O,AO3 -> FEO3;ST3 -> FET3;ST6 -> FET6,other,-2.0,3 -306,000,O,AO1 -> FEO1;ST3 -> FET3;ST6 -> FET6,other,-2.0,3 -307,000,O,AO3 -> FE23;ST3 -> FET3;ST6 -> FET6,other,-3.0,3 -308,000,O,AO1 -> FE21;ST3 -> FET3;ST6 -> FET6,other,-3.0,3 -309,000,O,AO3 -> MGO3;ST3 -> FET3;ST6 -> FET6,other,-3.0,3 -310,000,O,AO1 -> MGO1;ST3 -> FET3;ST6 -> FET6,other,-3.0,3 -311,000,O,AO1 -> FEO1;AO3 -> FEO3;ST3 -> FET3,other,-1.0,3 -312,000,O,AO1 -> FE21;AO3 -> FEO3;ST3 -> FET3,other,-2.0,3 -313,000,O,AO1 -> MGO1;AO3 -> FEO3;ST3 -> FET3,other,-2.0,3 -314,000,O,AO1 -> FEO1;AO3 -> FE23;ST3 -> FET3,other,-2.0,3 -315,000,O,AO1 -> FEO1;AO3 -> MGO3;ST3 -> FET3,other,-2.0,3 -316,000,O,AO1 -> FE21;AO3 -> FE23;ST3 -> FET3,other,-3.0,3 -317,000,O,AO1 -> MGO1;AO3 -> FE23;ST3 -> FET3,other,-3.0,3 -318,000,O,AO1 -> FE21;AO3 -> MGO3;ST3 -> FET3,other,-3.0,3 -319,000,O,AO1 -> MGO1;AO3 -> MGO3;ST3 -> FET3,other,-3.0,3 -320,000,O,AO3 -> FEO3;ST6 -> FET6;ST8 -> FET8,other,-2.0,3 -321,000,O,AO1 -> FEO1;ST6 -> FET6;ST8 -> FET8,other,-2.0,3 -322,000,O,AO3 -> FE23;ST6 -> FET6;ST8 -> FET8,other,-3.0,3 -323,000,O,AO1 -> FE21;ST6 -> FET6;ST8 -> FET8,other,-3.0,3 -324,000,O,AO3 -> MGO3;ST6 -> FET6;ST8 -> FET8,other,-3.0,3 -325,000,O,AO1 -> MGO1;ST6 -> FET6;ST8 -> FET8,other,-3.0,3 -326,000,O,AO1 -> FEO1;AO3 -> FEO3;ST8 -> FET8,other,-1.0,3 -327,000,O,AO1 -> FE21;AO3 -> FEO3;ST8 -> FET8,other,-2.0,3 -328,000,O,AO1 -> MGO1;AO3 -> FEO3;ST8 -> FET8,other,-2.0,3 -329,000,O,AO1 -> FEO1;AO3 -> FE23;ST8 -> FET8,other,-2.0,3 -330,000,O,AO1 -> FEO1;AO3 -> MGO3;ST8 -> FET8,other,-2.0,3 -331,000,O,AO1 -> FE21;AO3 -> FE23;ST8 -> FET8,other,-3.0,3 -332,000,O,AO1 -> MGO1;AO3 -> FE23;ST8 -> FET8,other,-3.0,3 -333,000,O,AO1 -> FE21;AO3 -> MGO3;ST8 -> FET8,other,-3.0,3 -334,000,O,AO1 -> MGO1;AO3 -> MGO3;ST8 -> FET8,other,-3.0,3 -335,000,O,AO1 -> FEO1;AO3 -> FEO3;ST6 -> FET6,other,-1.0,3 -336,000,O,AO1 -> FE21;AO3 -> FEO3;ST6 -> FET6,other,-2.0,3 -337,000,O,AO1 -> MGO1;AO3 -> FEO3;ST6 -> FET6,other,-2.0,3 -338,000,O,AO1 -> FEO1;AO3 -> FE23;ST6 -> FET6,other,-2.0,3 -339,000,O,AO1 -> FEO1;AO3 -> MGO3;ST6 -> FET6,other,-2.0,3 -340,000,O,AO1 -> FE21;AO3 -> FE23;ST6 -> FET6,other,-3.0,3 -341,000,O,AO1 -> MGO1;AO3 -> FE23;ST6 -> FET6,other,-3.0,3 -342,000,O,AO1 -> FE21;AO3 -> MGO3;ST6 -> FET6,other,-3.0,3 -343,000,O,AO1 -> MGO1;AO3 -> MGO3;ST6 -> FET6,other,-3.0,3 diff --git a/package/ClayCode/data/data/UCS/TD21/T2000.gro b/package/ClayCode/data/data/UCS/TD21/T2000.gro deleted file mode 100644 index ae0fc46b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2000.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2000 - 40 - 1T2000 OB33 1 0.049 0.285 0.590 - 1T2000 OB11 2 0.312 0.742 0.590 - 1T2000 OB22 3 0.049 0.629 0.590 - 1T2000 OB44 4 0.312 0.172 0.590 - 1T2000 OB23 5 0.009 0.457 0.796 - 1T2000 OB41 6 0.272 0.000 0.796 - 1T2000 OB21 7 -0.127 0.686 0.814 - 1T2000 OB34 8 0.137 0.229 0.814 - 1T2000 OB43 9 0.401 0.229 0.814 - 1T2000 OB12 10 0.137 0.686 0.814 - 1T2000 ST3 11 0.017 0.301 0.753 - 1T2000 ST1 12 0.281 0.758 0.753 - 1T2000 ST2 13 0.017 0.613 0.753 - 1T2000 ST4 14 0.281 0.156 0.753 - 1T2000 OB77 15 0.292 0.285 0.370 - 1T2000 OB55 16 0.029 0.742 0.370 - 1T2000 OB66 17 0.292 0.629 0.370 - 1T2000 OB88 18 0.029 0.172 0.370 - 1T2000 OB67 19 0.333 0.457 0.164 - 1T2000 OB85 20 0.069 0.000 0.164 - 1T2000 OB65 21 0.468 0.686 0.146 - 1T2000 OB78 22 0.204 0.229 0.146 - 1T2000 OB87 23 -0.060 0.229 0.146 - 1T2000 OB56 24 0.204 0.686 0.146 - 1T2000 ST7 25 0.324 0.301 0.207 - 1T2000 ST5 26 0.060 0.758 0.207 - 1T2000 ST6 27 0.324 0.613 0.207 - 1T2000 ST8 28 0.060 0.156 0.207 - 1T2000 HO1 29 0.183 0.000 0.583 - 1T2000 HO2 30 0.447 0.457 0.583 - 1T2000 HO4 31 0.158 0.000 0.377 - 1T2000 HO3 32 0.422 0.457 0.377 - 1T2000 OH1 33 0.084 0.000 0.583 - 1T2000 OH2 34 0.348 0.457 0.583 - 1T2000 OH4 35 0.257 0.000 0.377 - 1T2000 OH3 36 0.521 0.457 0.377 - 1T2000 FEO4 37 0.171 0.152 0.480 - 1T2000 FEO2 38 0.434 0.609 0.480 - 1T2000 FEO1 39 0.171 0.762 0.480 - 1T2000 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2000.itp b/package/ClayCode/data/data/UCS/TD21/T2000.itp deleted file mode 100644 index 72c1779a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2000.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2000 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2000 OB33 1 -1.050000 16.000000 - 2 ob 1 T2000 OB11 2 -1.050000 16.000000 - 3 ob 1 T2000 OB22 3 -1.050000 16.000000 - 4 ob 1 T2000 OB44 4 -1.050000 16.000000 - 5 ob 1 T2000 OB23 5 -1.050000 16.000000 - 6 ob 1 T2000 OB41 6 -1.050000 16.000000 - 7 ob 1 T2000 OB21 7 -1.050000 16.000000 - 8 ob 1 T2000 OB34 8 -1.050000 16.000000 - 9 ob 1 T2000 OB43 9 -1.050000 16.000000 - 10 ob 1 T2000 OB12 10 -1.050000 16.000000 - 11 st 1 T2000 ST3 11 2.100000 28.090000 - 12 st 1 T2000 ST1 12 2.100000 28.090000 - 13 st 1 T2000 ST2 13 2.100000 28.090000 - 14 st 1 T2000 ST4 14 2.100000 28.090000 - 15 ob 1 T2000 OB77 15 -1.050000 16.000000 - 16 ob 1 T2000 OB55 16 -1.050000 16.000000 - 17 ob 1 T2000 OB66 17 -1.050000 16.000000 - 18 ob 1 T2000 OB88 18 -1.050000 16.000000 - 19 ob 1 T2000 OB67 19 -1.050000 16.000000 - 20 ob 1 T2000 OB85 20 -1.050000 16.000000 - 21 ob 1 T2000 OB65 21 -1.050000 16.000000 - 22 ob 1 T2000 OB78 22 -1.050000 16.000000 - 23 ob 1 T2000 OB87 23 -1.050000 16.000000 - 24 ob 1 T2000 OB56 24 -1.050000 16.000000 - 25 st 1 T2000 ST7 25 2.100000 28.090000 - 26 st 1 T2000 ST5 26 2.100000 28.090000 - 27 st 1 T2000 ST6 27 2.100000 28.090000 - 28 st 1 T2000 ST8 28 2.100000 28.090000 - 29 ho 1 T2000 HO1 29 0.425000 1.008000 - 30 ho 1 T2000 HO2 30 0.425000 1.008000 - 31 ho 1 T2000 HO4 31 0.425000 1.008000 - 32 ho 1 T2000 HO3 32 0.425000 1.008000 - 33 oh 1 T2000 OH1 33 -0.950000 16.000000 - 34 oh 1 T2000 OH2 34 -0.950000 16.000000 - 35 oh 1 T2000 OH4 35 -0.950000 16.000000 - 36 oh 1 T2000 OH3 36 -0.950000 16.000000 - 37 feo 1 T2000 FEO4 37 1.575000 55.850000 - 38 feo 1 T2000 FEO2 38 1.575000 55.850000 - 39 feo 1 T2000 FEO1 39 1.575000 55.850000 - 40 feo 1 T2000 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2001.gro b/package/ClayCode/data/data/UCS/TD21/T2001.gro deleted file mode 100644 index 511659c1..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2001.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2001 - 40 - 1T2001 OB33 1 0.049 0.285 0.590 - 1T2001 OB11 2 0.312 0.742 0.590 - 1T2001OBT22 3 0.049 0.629 0.590 - 1T2001 OB44 4 0.312 0.172 0.590 - 1T2001OBT23 5 0.009 0.457 0.796 - 1T2001 OB41 6 0.272 0.000 0.796 - 1T2001OBT21 7 -0.127 0.686 0.814 - 1T2001 OB34 8 0.137 0.229 0.814 - 1T2001 OB43 9 0.401 0.229 0.814 - 1T2001OBT12 10 0.137 0.686 0.814 - 1T2001 ST3 11 0.017 0.301 0.753 - 1T2001 ST1 12 0.281 0.758 0.753 - 1T2001 AT2 13 0.017 0.613 0.753 - 1T2001 ST4 14 0.281 0.156 0.753 - 1T2001 OB77 15 0.292 0.285 0.370 - 1T2001 OB55 16 0.029 0.742 0.370 - 1T2001 OB66 17 0.292 0.629 0.370 - 1T2001 OB88 18 0.029 0.172 0.370 - 1T2001 OB67 19 0.333 0.457 0.164 - 1T2001 OB85 20 0.069 0.000 0.164 - 1T2001 OB65 21 0.468 0.686 0.146 - 1T2001 OB78 22 0.204 0.229 0.146 - 1T2001 OB87 23 -0.060 0.229 0.146 - 1T2001 OB56 24 0.204 0.686 0.146 - 1T2001 ST7 25 0.324 0.301 0.207 - 1T2001 ST5 26 0.060 0.758 0.207 - 1T2001 ST6 27 0.324 0.613 0.207 - 1T2001 ST8 28 0.060 0.156 0.207 - 1T2001 HO1 29 0.183 0.000 0.583 - 1T2001 HO2 30 0.447 0.457 0.583 - 1T2001 HO4 31 0.158 0.000 0.377 - 1T2001 HO3 32 0.422 0.457 0.377 - 1T2001 OH1 33 0.084 0.000 0.583 - 1T2001 OH2 34 0.348 0.457 0.583 - 1T2001 OH4 35 0.257 0.000 0.377 - 1T2001 OH3 36 0.521 0.457 0.377 - 1T2001 FEO4 37 0.171 0.152 0.480 - 1T2001 FEO2 38 0.434 0.609 0.480 - 1T2001 FEO1 39 0.171 0.762 0.480 - 1T2001 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2001.itp b/package/ClayCode/data/data/UCS/TD21/T2001.itp deleted file mode 100644 index d5824e76..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2001.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2001 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2001 OB33 1 -1.049992 16.000000 - 2 ob 1 T2001 OB11 2 -1.049992 16.000000 - 3 obts 1 T2001 OBT22 3 -1.168792 16.000000 - 4 ob 1 T2001 OB44 4 -1.049992 16.000000 - 5 obts 1 T2001 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2001 OB41 6 -1.049992 16.000000 - 7 obts 1 T2001 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2001 OB34 8 -1.049992 16.000000 - 9 ob 1 T2001 OB43 9 -1.049992 16.000000 - 10 obts 1 T2001 OBT12 10 -1.168792 16.000000 - 11 st 1 T2001 ST3 11 2.100000 28.090000 - 12 st 1 T2001 ST1 12 2.100000 28.090000 - 13 at 1 T2001 AT2 13 1.575000 26.980000 - 14 st 1 T2001 ST4 14 2.100000 28.090000 - 15 ob 1 T2001 OB77 15 -1.049992 16.000000 - 16 ob 1 T2001 OB55 16 -1.049992 16.000000 - 17 ob 1 T2001 OB66 17 -1.049992 16.000000 - 18 ob 1 T2001 OB88 18 -1.049992 16.000000 - 19 ob 1 T2001 OB67 19 -1.049992 16.000000 - 20 ob 1 T2001 OB85 20 -1.049992 16.000000 - 21 ob 1 T2001 OB65 21 -1.049992 16.000000 - 22 ob 1 T2001 OB78 22 -1.049992 16.000000 - 23 ob 1 T2001 OB87 23 -1.049992 16.000000 - 24 ob 1 T2001 OB56 24 -1.049992 16.000000 - 25 st 1 T2001 ST7 25 2.100000 28.090000 - 26 st 1 T2001 ST5 26 2.100000 28.090000 - 27 st 1 T2001 ST6 27 2.100000 28.090000 - 28 st 1 T2001 ST8 28 2.100000 28.090000 - 29 ho 1 T2001 HO1 29 0.425000 1.008000 - 30 ho 1 T2001 HO2 30 0.425000 1.008000 - 31 ho 1 T2001 HO4 31 0.425000 1.008000 - 32 ho 1 T2001 HO3 32 0.425000 1.008000 - 33 oh 1 T2001 OH1 33 -0.949990 16.000000 - 34 oh 1 T2001 OH2 34 -0.949990 16.000000 - 35 oh 1 T2001 OH4 35 -0.949990 16.000000 - 36 oh 1 T2001 OH3 36 -0.949990 16.000000 - 37 feo 1 T2001 FEO4 37 1.575000 55.850000 - 38 feo 1 T2001 FEO2 38 1.575000 55.850000 - 39 feo 1 T2001 FEO1 39 1.575000 55.850000 - 40 feo 1 T2001 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2002.gro b/package/ClayCode/data/data/UCS/TD21/T2002.gro deleted file mode 100644 index 41625f7b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2002.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2002 - 40 - 1T2002 OB33 1 0.049 0.285 0.590 - 1T2002 OB11 2 0.312 0.742 0.590 - 1T2002 OB22 3 0.049 0.629 0.590 - 1T2002OBT44 4 0.312 0.172 0.590 - 1T2002 OB23 5 0.009 0.457 0.796 - 1T2002OBT41 6 0.272 0.000 0.796 - 1T2002 OB21 7 -0.127 0.686 0.814 - 1T2002OBT34 8 0.137 0.229 0.814 - 1T2002OBT43 9 0.401 0.229 0.814 - 1T2002 OB12 10 0.137 0.686 0.814 - 1T2002 ST3 11 0.017 0.301 0.753 - 1T2002 ST1 12 0.281 0.758 0.753 - 1T2002 ST2 13 0.017 0.613 0.753 - 1T2002 AT4 14 0.281 0.156 0.753 - 1T2002 OB77 15 0.292 0.285 0.370 - 1T2002 OB55 16 0.029 0.742 0.370 - 1T2002 OB66 17 0.292 0.629 0.370 - 1T2002 OB88 18 0.029 0.172 0.370 - 1T2002 OB67 19 0.333 0.457 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a/package/ClayCode/data/data/UCS/TD21/T2002.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2002 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2002 OB33 1 -1.049992 16.000000 - 2 ob 1 T2002 OB11 2 -1.049992 16.000000 - 3 ob 1 T2002 OB22 3 -1.049992 16.000000 - 4 obts 1 T2002 OBT44 4 -1.168792 16.000000 - 5 ob 1 T2002 OB23 5 -1.049992 16.000000 - 6 obts 1 T2002 OBT41 6 -1.168792 16.000000 - 7 ob 1 T2002 OB21 7 -1.049992 16.000000 - 8 obts 1 T2002 OBT34 8 -1.168792 16.000000 - 9 obts 1 T2002 OBT43 9 -1.168792 16.000000 - 10 ob 1 T2002 OB12 10 -1.049992 16.000000 - 11 st 1 T2002 ST3 11 2.100000 28.090000 - 12 st 1 T2002 ST1 12 2.100000 28.090000 - 13 st 1 T2002 ST2 13 2.100000 28.090000 - 14 at 1 T2002 AT4 14 1.575000 26.980000 - 15 ob 1 T2002 OB77 15 -1.049992 16.000000 - 16 ob 1 T2002 OB55 16 -1.049992 16.000000 - 17 ob 1 T2002 OB66 17 -1.049992 16.000000 - 18 ob 1 T2002 OB88 18 -1.049992 16.000000 - 19 ob 1 T2002 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a/package/ClayCode/data/data/UCS/TD21/T2003.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2003 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2003 OB33 1 -1.049992 16.000000 - 2 ob 1 T2003 OB11 2 -1.049992 16.000000 - 3 ob 1 T2003 OB22 3 -1.049992 16.000000 - 4 ob 1 T2003 OB44 4 -1.049992 16.000000 - 5 ob 1 T2003 OB23 5 -1.049992 16.000000 - 6 ob 1 T2003 OB41 6 -1.049992 16.000000 - 7 ob 1 T2003 OB21 7 -1.049992 16.000000 - 8 ob 1 T2003 OB34 8 -1.049992 16.000000 - 9 ob 1 T2003 OB43 9 -1.049992 16.000000 - 10 ob 1 T2003 OB12 10 -1.049992 16.000000 - 11 st 1 T2003 ST3 11 2.100000 28.090000 - 12 st 1 T2003 ST1 12 2.100000 28.090000 - 13 st 1 T2003 ST2 13 2.100000 28.090000 - 14 st 1 T2003 ST4 14 2.100000 28.090000 - 15 ob 1 T2003 OB77 15 -1.049992 16.000000 - 16 ob 1 T2003 OB55 16 -1.049992 16.000000 - 17 obts 1 T2003 OBT66 17 -1.168792 16.000000 - 18 ob 1 T2003 OB88 18 -1.049992 16.000000 - 19 obts 1 T2003 OBT67 19 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30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2004.gro b/package/ClayCode/data/data/UCS/TD21/T2004.gro deleted file mode 100644 index 34aada35..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2004.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2004 - 40 - 1T2004 OB33 1 0.049 0.285 0.590 - 1T2004 OB11 2 0.312 0.742 0.590 - 1T2004 OB22 3 0.049 0.629 0.590 - 1T2004 OB44 4 0.312 0.172 0.590 - 1T2004 OB23 5 0.009 0.457 0.796 - 1T2004 OB41 6 0.272 0.000 0.796 - 1T2004 OB21 7 -0.127 0.686 0.814 - 1T2004 OB34 8 0.137 0.229 0.814 - 1T2004 OB43 9 0.401 0.229 0.814 - 1T2004 OB12 10 0.137 0.686 0.814 - 1T2004 ST3 11 0.017 0.301 0.753 - 1T2004 ST1 12 0.281 0.758 0.753 - 1T2004 ST2 13 0.017 0.613 0.753 - 1T2004 ST4 14 0.281 0.156 0.753 - 1T2004 OB77 15 0.292 0.285 0.370 - 1T2004 OB55 16 0.029 0.742 0.370 - 1T2004 OB66 17 0.292 0.629 0.370 - 1T2004OBT88 18 0.029 0.172 0.370 - 1T2004 OB67 19 0.333 0.457 0.164 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a/package/ClayCode/data/data/UCS/TD21/T2004.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2004 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2004 OB33 1 -1.049992 16.000000 - 2 ob 1 T2004 OB11 2 -1.049992 16.000000 - 3 ob 1 T2004 OB22 3 -1.049992 16.000000 - 4 ob 1 T2004 OB44 4 -1.049992 16.000000 - 5 ob 1 T2004 OB23 5 -1.049992 16.000000 - 6 ob 1 T2004 OB41 6 -1.049992 16.000000 - 7 ob 1 T2004 OB21 7 -1.049992 16.000000 - 8 ob 1 T2004 OB34 8 -1.049992 16.000000 - 9 ob 1 T2004 OB43 9 -1.049992 16.000000 - 10 ob 1 T2004 OB12 10 -1.049992 16.000000 - 11 st 1 T2004 ST3 11 2.100000 28.090000 - 12 st 1 T2004 ST1 12 2.100000 28.090000 - 13 st 1 T2004 ST2 13 2.100000 28.090000 - 14 st 1 T2004 ST4 14 2.100000 28.090000 - 15 ob 1 T2004 OB77 15 -1.049992 16.000000 - 16 ob 1 T2004 OB55 16 -1.049992 16.000000 - 17 ob 1 T2004 OB66 17 -1.049992 16.000000 - 18 obts 1 T2004 OBT88 18 -1.168792 16.000000 - 19 ob 1 T2004 OB67 19 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a/package/ClayCode/data/data/UCS/TD21/T2005.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2005 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2005 OB33 1 -1.049992 16.000000 - 2 ob 1 T2005 OB11 2 -1.049992 16.000000 - 3 obts 1 T2005 OBT22 3 -1.168792 16.000000 - 4 ob 1 T2005 OB44 4 -1.049992 16.000000 - 5 obts 1 T2005 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2005 OB41 6 -1.049992 16.000000 - 7 obts 1 T2005 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2005 OB34 8 -1.049992 16.000000 - 9 ob 1 T2005 OB43 9 -1.049992 16.000000 - 10 obts 1 T2005 OBT12 10 -1.168792 16.000000 - 11 st 1 T2005 ST3 11 2.100000 28.090000 - 12 st 1 T2005 ST1 12 2.100000 28.090000 - 13 fet 1 T2005 FET2 13 1.575000 55.850000 - 14 st 1 T2005 ST4 14 2.100000 28.090000 - 15 ob 1 T2005 OB77 15 -1.049992 16.000000 - 16 ob 1 T2005 OB55 16 -1.049992 16.000000 - 17 ob 1 T2005 OB66 17 -1.049992 16.000000 - 18 ob 1 T2005 OB88 18 -1.049992 16.000000 - 19 ob 1 T2005 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34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2006.gro b/package/ClayCode/data/data/UCS/TD21/T2006.gro deleted file mode 100644 index f569c8cd..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2006.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2006 - 40 - 1T2006 OB33 1 0.049 0.285 0.590 - 1T2006 OB11 2 0.312 0.742 0.590 - 1T2006 OB22 3 0.049 0.629 0.590 - 1T2006OBT44 4 0.312 0.172 0.590 - 1T2006 OB23 5 0.009 0.457 0.796 - 1T2006OBT41 6 0.272 0.000 0.796 - 1T2006 OB21 7 -0.127 0.686 0.814 - 1T2006OBT34 8 0.137 0.229 0.814 - 1T2006OBT43 9 0.401 0.229 0.814 - 1T2006 OB12 10 0.137 0.686 0.814 - 1T2006 ST3 11 0.017 0.301 0.753 - 1T2006 ST1 12 0.281 0.758 0.753 - 1T2006 ST2 13 0.017 0.613 0.753 - 1T2006 FET4 14 0.281 0.156 0.753 - 1T2006 OB77 15 0.292 0.285 0.370 - 1T2006 OB55 16 0.029 0.742 0.370 - 1T2006 OB66 17 0.292 0.629 0.370 - 1T2006 OB88 18 0.029 0.172 0.370 - 1T2006 OB67 19 0.333 0.457 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a/package/ClayCode/data/data/UCS/TD21/T2006.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2006 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2006 OB33 1 -1.049992 16.000000 - 2 ob 1 T2006 OB11 2 -1.049992 16.000000 - 3 ob 1 T2006 OB22 3 -1.049992 16.000000 - 4 obts 1 T2006 OBT44 4 -1.168792 16.000000 - 5 ob 1 T2006 OB23 5 -1.049992 16.000000 - 6 obts 1 T2006 OBT41 6 -1.168792 16.000000 - 7 ob 1 T2006 OB21 7 -1.049992 16.000000 - 8 obts 1 T2006 OBT34 8 -1.168792 16.000000 - 9 obts 1 T2006 OBT43 9 -1.168792 16.000000 - 10 ob 1 T2006 OB12 10 -1.049992 16.000000 - 11 st 1 T2006 ST3 11 2.100000 28.090000 - 12 st 1 T2006 ST1 12 2.100000 28.090000 - 13 st 1 T2006 ST2 13 2.100000 28.090000 - 14 fet 1 T2006 FET4 14 1.575000 55.850000 - 15 ob 1 T2006 OB77 15 -1.049992 16.000000 - 16 ob 1 T2006 OB55 16 -1.049992 16.000000 - 17 ob 1 T2006 OB66 17 -1.049992 16.000000 - 18 ob 1 T2006 OB88 18 -1.049992 16.000000 - 19 ob 1 T2006 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34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2007.gro b/package/ClayCode/data/data/UCS/TD21/T2007.gro deleted file mode 100644 index 557a2ac6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2007.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2007 - 40 - 1T2007 OB33 1 0.049 0.285 0.590 - 1T2007 OB11 2 0.312 0.742 0.590 - 1T2007 OB22 3 0.049 0.629 0.590 - 1T2007 OB44 4 0.312 0.172 0.590 - 1T2007 OB23 5 0.009 0.457 0.796 - 1T2007 OB41 6 0.272 0.000 0.796 - 1T2007 OB21 7 -0.127 0.686 0.814 - 1T2007 OB34 8 0.137 0.229 0.814 - 1T2007 OB43 9 0.401 0.229 0.814 - 1T2007 OB12 10 0.137 0.686 0.814 - 1T2007 ST3 11 0.017 0.301 0.753 - 1T2007 ST1 12 0.281 0.758 0.753 - 1T2007 ST2 13 0.017 0.613 0.753 - 1T2007 ST4 14 0.281 0.156 0.753 - 1T2007 OB77 15 0.292 0.285 0.370 - 1T2007 OB55 16 0.029 0.742 0.370 - 1T2007OBT66 17 0.292 0.629 0.370 - 1T2007 OB88 18 0.029 0.172 0.370 - 1T2007OBT67 19 0.333 0.457 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a/package/ClayCode/data/data/UCS/TD21/T2007.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2007 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2007 OB33 1 -1.049992 16.000000 - 2 ob 1 T2007 OB11 2 -1.049992 16.000000 - 3 ob 1 T2007 OB22 3 -1.049992 16.000000 - 4 ob 1 T2007 OB44 4 -1.049992 16.000000 - 5 ob 1 T2007 OB23 5 -1.049992 16.000000 - 6 ob 1 T2007 OB41 6 -1.049992 16.000000 - 7 ob 1 T2007 OB21 7 -1.049992 16.000000 - 8 ob 1 T2007 OB34 8 -1.049992 16.000000 - 9 ob 1 T2007 OB43 9 -1.049992 16.000000 - 10 ob 1 T2007 OB12 10 -1.049992 16.000000 - 11 st 1 T2007 ST3 11 2.100000 28.090000 - 12 st 1 T2007 ST1 12 2.100000 28.090000 - 13 st 1 T2007 ST2 13 2.100000 28.090000 - 14 st 1 T2007 ST4 14 2.100000 28.090000 - 15 ob 1 T2007 OB77 15 -1.049992 16.000000 - 16 ob 1 T2007 OB55 16 -1.049992 16.000000 - 17 obts 1 T2007 OBT66 17 -1.168792 16.000000 - 18 ob 1 T2007 OB88 18 -1.049992 16.000000 - 19 obts 1 T2007 OBT67 19 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34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2008.gro b/package/ClayCode/data/data/UCS/TD21/T2008.gro deleted file mode 100644 index 82a3c712..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2008.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2008 - 40 - 1T2008 OB33 1 0.049 0.285 0.590 - 1T2008 OB11 2 0.312 0.742 0.590 - 1T2008 OB22 3 0.049 0.629 0.590 - 1T2008 OB44 4 0.312 0.172 0.590 - 1T2008 OB23 5 0.009 0.457 0.796 - 1T2008 OB41 6 0.272 0.000 0.796 - 1T2008 OB21 7 -0.127 0.686 0.814 - 1T2008 OB34 8 0.137 0.229 0.814 - 1T2008 OB43 9 0.401 0.229 0.814 - 1T2008 OB12 10 0.137 0.686 0.814 - 1T2008 ST3 11 0.017 0.301 0.753 - 1T2008 ST1 12 0.281 0.758 0.753 - 1T2008 ST2 13 0.017 0.613 0.753 - 1T2008 ST4 14 0.281 0.156 0.753 - 1T2008 OB77 15 0.292 0.285 0.370 - 1T2008 OB55 16 0.029 0.742 0.370 - 1T2008 OB66 17 0.292 0.629 0.370 - 1T2008OBT88 18 0.029 0.172 0.370 - 1T2008 OB67 19 0.333 0.457 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a/package/ClayCode/data/data/UCS/TD21/T2008.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2008 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2008 OB33 1 -1.049992 16.000000 - 2 ob 1 T2008 OB11 2 -1.049992 16.000000 - 3 ob 1 T2008 OB22 3 -1.049992 16.000000 - 4 ob 1 T2008 OB44 4 -1.049992 16.000000 - 5 ob 1 T2008 OB23 5 -1.049992 16.000000 - 6 ob 1 T2008 OB41 6 -1.049992 16.000000 - 7 ob 1 T2008 OB21 7 -1.049992 16.000000 - 8 ob 1 T2008 OB34 8 -1.049992 16.000000 - 9 ob 1 T2008 OB43 9 -1.049992 16.000000 - 10 ob 1 T2008 OB12 10 -1.049992 16.000000 - 11 st 1 T2008 ST3 11 2.100000 28.090000 - 12 st 1 T2008 ST1 12 2.100000 28.090000 - 13 st 1 T2008 ST2 13 2.100000 28.090000 - 14 st 1 T2008 ST4 14 2.100000 28.090000 - 15 ob 1 T2008 OB77 15 -1.049992 16.000000 - 16 ob 1 T2008 OB55 16 -1.049992 16.000000 - 17 ob 1 T2008 OB66 17 -1.049992 16.000000 - 18 obts 1 T2008 OBT88 18 -1.168792 16.000000 - 19 ob 1 T2008 OB67 19 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- 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2009.gro b/package/ClayCode/data/data/UCS/TD21/T2009.gro deleted file mode 100644 index 4f34fa3a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2009.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2009 - 40 - 1T2009 OB33 1 0.049 0.285 0.590 - 1T2009 OB11 2 0.312 0.742 0.590 - 1T2009 OB22 3 0.049 0.629 0.590 - 1T2009 OB44 4 0.312 0.172 0.590 - 1T2009 OB23 5 0.009 0.457 0.796 - 1T2009 OB41 6 0.272 0.000 0.796 - 1T2009 OB21 7 -0.127 0.686 0.814 - 1T2009 OB34 8 0.137 0.229 0.814 - 1T2009 OB43 9 0.401 0.229 0.814 - 1T2009 OB12 10 0.137 0.686 0.814 - 1T2009 ST3 11 0.017 0.301 0.753 - 1T2009 ST1 12 0.281 0.758 0.753 - 1T2009 ST2 13 0.017 0.613 0.753 - 1T2009 ST4 14 0.281 0.156 0.753 - 1T2009 OB77 15 0.292 0.285 0.370 - 1T2009 OB55 16 0.029 0.742 0.370 - 1T2009 OB66 17 0.292 0.629 0.370 - 1T2009 OB88 18 0.029 0.172 0.370 - 1T2009 OB67 19 0.333 0.457 0.164 - 1T2009 OB85 20 0.069 0.000 0.164 - 1T2009 OB65 21 0.468 0.686 0.146 - 1T2009 OB78 22 0.204 0.229 0.146 - 1T2009 OB87 23 -0.060 0.229 0.146 - 1T2009 OB56 24 0.204 0.686 0.146 - 1T2009 ST7 25 0.324 0.301 0.207 - 1T2009 ST5 26 0.060 0.758 0.207 - 1T2009 ST6 27 0.324 0.613 0.207 - 1T2009 ST8 28 0.060 0.156 0.207 - 1T2009 HO1 29 0.183 0.000 0.583 - 1T2009 HO2 30 0.447 0.457 0.583 - 1T2009 HO4 31 0.158 0.000 0.377 - 1T2009 HO3 32 0.422 0.457 0.377 - 1T2009 OH1 33 0.084 0.000 0.583 - 1T2009 OH2 34 0.348 0.457 0.583 - 1T2009 OH4 35 0.257 0.000 0.377 - 1T2009 OH3 36 0.521 0.457 0.377 - 1T2009 AO4 37 0.171 0.152 0.480 - 1T2009 FEO2 38 0.434 0.609 0.480 - 1T2009 FEO1 39 0.171 0.762 0.480 - 1T2009 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2009.itp b/package/ClayCode/data/data/UCS/TD21/T2009.itp deleted file mode 100644 index c4928daa..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2009.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2009 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2009 OB33 1 -1.050000 16.000000 - 2 ob 1 T2009 OB11 2 -1.050000 16.000000 - 3 ob 1 T2009 OB22 3 -1.050000 16.000000 - 4 ob 1 T2009 OB44 4 -1.050000 16.000000 - 5 ob 1 T2009 OB23 5 -1.050000 16.000000 - 6 ob 1 T2009 OB41 6 -1.050000 16.000000 - 7 ob 1 T2009 OB21 7 -1.050000 16.000000 - 8 ob 1 T2009 OB34 8 -1.050000 16.000000 - 9 ob 1 T2009 OB43 9 -1.050000 16.000000 - 10 ob 1 T2009 OB12 10 -1.050000 16.000000 - 11 st 1 T2009 ST3 11 2.100000 28.090000 - 12 st 1 T2009 ST1 12 2.100000 28.090000 - 13 st 1 T2009 ST2 13 2.100000 28.090000 - 14 st 1 T2009 ST4 14 2.100000 28.090000 - 15 ob 1 T2009 OB77 15 -1.050000 16.000000 - 16 ob 1 T2009 OB55 16 -1.050000 16.000000 - 17 ob 1 T2009 OB66 17 -1.050000 16.000000 - 18 ob 1 T2009 OB88 18 -1.050000 16.000000 - 19 ob 1 T2009 OB67 19 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0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2010.gro b/package/ClayCode/data/data/UCS/TD21/T2010.gro deleted file mode 100644 index 38187670..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2010.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2010 - 40 - 1T2010OBO33 1 0.049 0.285 0.590 - 1T2010 OB11 2 0.312 0.742 0.590 - 1T2010 OB22 3 0.049 0.629 0.590 - 1T2010OBO44 4 0.312 0.172 0.590 - 1T2010 OB23 5 0.009 0.457 0.796 - 1T2010 OB41 6 0.272 0.000 0.796 - 1T2010 OB21 7 -0.127 0.686 0.814 - 1T2010 OB34 8 0.137 0.229 0.814 - 1T2010 OB43 9 0.401 0.229 0.814 - 1T2010 OB12 10 0.137 0.686 0.814 - 1T2010 ST3 11 0.017 0.301 0.753 - 1T2010 ST1 12 0.281 0.758 0.753 - 1T2010 ST2 13 0.017 0.613 0.753 - 1T2010 ST4 14 0.281 0.156 0.753 - 1T2010OBO77 15 0.292 0.285 0.370 - 1T2010 OB55 16 0.029 0.742 0.370 - 1T2010 OB66 17 0.292 0.629 0.370 - 1T2010OBO88 18 0.029 0.172 0.370 - 1T2010 OB67 19 0.333 0.457 0.164 - 1T2010 OB85 20 0.069 0.000 0.164 - 1T2010 OB65 21 0.468 0.686 0.146 - 1T2010 OB78 22 0.204 0.229 0.146 - 1T2010 OB87 23 -0.060 0.229 0.146 - 1T2010 OB56 24 0.204 0.686 0.146 - 1T2010 ST7 25 0.324 0.301 0.207 - 1T2010 ST5 26 0.060 0.758 0.207 - 1T2010 ST6 27 0.324 0.613 0.207 - 1T2010 ST8 28 0.060 0.156 0.207 - 1T2010 HO1 29 0.183 0.000 0.583 - 1T2010 HO2 30 0.447 0.457 0.583 - 1T2010 HO4 31 0.158 0.000 0.377 - 1T2010 HO3 32 0.422 0.457 0.377 - 1T2010 OHS1 33 0.084 0.000 0.583 - 1T2010 OH2 34 0.348 0.457 0.583 - 1T2010 OHS4 35 0.257 0.000 0.377 - 1T2010 OH3 36 0.521 0.457 0.377 - 1T2010 FE24 37 0.171 0.152 0.480 - 1T2010 FEO2 38 0.434 0.609 0.480 - 1T2010 FEO1 39 0.171 0.762 0.480 - 1T2010 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2010.itp b/package/ClayCode/data/data/UCS/TD21/T2010.itp deleted file mode 100644 index c043cc54..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2010.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2010 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2010 OBO33 1 -1.180808 16.000000 - 2 ob 1 T2010 OB11 2 -1.050008 16.000000 - 3 ob 1 T2010 OB22 3 -1.050008 16.000000 - 4 obos 1 T2010 OBO44 4 -1.180808 16.000000 - 5 ob 1 T2010 OB23 5 -1.050008 16.000000 - 6 ob 1 T2010 OB41 6 -1.050008 16.000000 - 7 ob 1 T2010 OB21 7 -1.050008 16.000000 - 8 ob 1 T2010 OB34 8 -1.050008 16.000000 - 9 ob 1 T2010 OB43 9 -1.050008 16.000000 - 10 ob 1 T2010 OB12 10 -1.050008 16.000000 - 11 st 1 T2010 ST3 11 2.100000 28.090000 - 12 st 1 T2010 ST1 12 2.100000 28.090000 - 13 st 1 T2010 ST2 13 2.100000 28.090000 - 14 st 1 T2010 ST4 14 2.100000 28.090000 - 15 obos 1 T2010 OBO77 15 -1.180808 16.000000 - 16 ob 1 T2010 OB55 16 -1.050008 16.000000 - 17 ob 1 T2010 OB66 17 -1.050008 16.000000 - 18 obos 1 T2010 OBO88 18 -1.180808 16.000000 - 19 ob 1 T2010 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- 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2011.gro b/package/ClayCode/data/data/UCS/TD21/T2011.gro deleted file mode 100644 index 4c512b3a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2011.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2011 - 40 - 1T2011OBO33 1 0.049 0.285 0.590 - 1T2011 OB11 2 0.312 0.742 0.590 - 1T2011 OB22 3 0.049 0.629 0.590 - 1T2011OBO44 4 0.312 0.172 0.590 - 1T2011 OB23 5 0.009 0.457 0.796 - 1T2011 OB41 6 0.272 0.000 0.796 - 1T2011 OB21 7 -0.127 0.686 0.814 - 1T2011 OB34 8 0.137 0.229 0.814 - 1T2011 OB43 9 0.401 0.229 0.814 - 1T2011 OB12 10 0.137 0.686 0.814 - 1T2011 ST3 11 0.017 0.301 0.753 - 1T2011 ST1 12 0.281 0.758 0.753 - 1T2011 ST2 13 0.017 0.613 0.753 - 1T2011 ST4 14 0.281 0.156 0.753 - 1T2011OBO77 15 0.292 0.285 0.370 - 1T2011 OB55 16 0.029 0.742 0.370 - 1T2011 OB66 17 0.292 0.629 0.370 - 1T2011OBO88 18 0.029 0.172 0.370 - 1T2011 OB67 19 0.333 0.457 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a/package/ClayCode/data/data/UCS/TD21/T2011.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2011 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2011 OBO33 1 -1.180808 16.000000 - 2 ob 1 T2011 OB11 2 -1.050008 16.000000 - 3 ob 1 T2011 OB22 3 -1.050008 16.000000 - 4 obos 1 T2011 OBO44 4 -1.180808 16.000000 - 5 ob 1 T2011 OB23 5 -1.050008 16.000000 - 6 ob 1 T2011 OB41 6 -1.050008 16.000000 - 7 ob 1 T2011 OB21 7 -1.050008 16.000000 - 8 ob 1 T2011 OB34 8 -1.050008 16.000000 - 9 ob 1 T2011 OB43 9 -1.050008 16.000000 - 10 ob 1 T2011 OB12 10 -1.050008 16.000000 - 11 st 1 T2011 ST3 11 2.100000 28.090000 - 12 st 1 T2011 ST1 12 2.100000 28.090000 - 13 st 1 T2011 ST2 13 2.100000 28.090000 - 14 st 1 T2011 ST4 14 2.100000 28.090000 - 15 obos 1 T2011 OBO77 15 -1.180808 16.000000 - 16 ob 1 T2011 OB55 16 -1.050008 16.000000 - 17 ob 1 T2011 OB66 17 -1.050008 16.000000 - 18 obos 1 T2011 OBO88 18 -1.180808 16.000000 - 19 ob 1 T2011 OB67 19 -1.050008 16.000000 - 20 ob 1 T2011 OB85 20 -1.050008 16.000000 - 21 ob 1 T2011 OB65 21 -1.050008 16.000000 - 22 ob 1 T2011 OB78 22 -1.050008 16.000000 - 23 ob 1 T2011 OB87 23 -1.050008 16.000000 - 24 ob 1 T2011 OB56 24 -1.050008 16.000000 - 25 st 1 T2011 ST7 25 2.100000 28.090000 - 26 st 1 T2011 ST5 26 2.100000 28.090000 - 27 st 1 T2011 ST6 27 2.100000 28.090000 - 28 st 1 T2011 ST8 28 2.100000 28.090000 - 29 ho 1 T2011 HO1 29 0.425000 1.008000 - 30 ho 1 T2011 HO2 30 0.425000 1.008000 - 31 ho 1 T2011 HO4 31 0.425000 1.008000 - 32 ho 1 T2011 HO3 32 0.425000 1.008000 - 33 ohs 1 T2011 OHS1 33 -1.080810 16.000000 - 34 oh 1 T2011 OH2 34 -0.950010 16.000000 - 35 ohs 1 T2011 OHS4 35 -1.080810 16.000000 - 36 oh 1 T2011 OH3 36 -0.950010 16.000000 - 37 mgo 1 T2011 MGO4 37 1.360000 24.310000 - 38 feo 1 T2011 FEO2 38 1.575000 55.850000 - 39 feo 1 T2011 FEO1 39 1.575000 55.850000 - 40 feo 1 T2011 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2012.gro b/package/ClayCode/data/data/UCS/TD21/T2012.gro deleted file mode 100644 index e34997d8..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2012.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2012 - 40 - 1T2012 OB33 1 0.049 0.285 0.590 - 1T2012 OB11 2 0.312 0.742 0.590 - 1T2012OBT22 3 0.049 0.629 0.590 - 1T2012OBT44 4 0.312 0.172 0.590 - 1T2012OBT23 5 0.009 0.457 0.796 - 1T2012OBT41 6 0.272 0.000 0.796 - 1T2012OBT21 7 -0.127 0.686 0.814 - 1T2012OBT34 8 0.137 0.229 0.814 - 1T2012OBT43 9 0.401 0.229 0.814 - 1T2012OBT12 10 0.137 0.686 0.814 - 1T2012 ST3 11 0.017 0.301 0.753 - 1T2012 ST1 12 0.281 0.758 0.753 - 1T2012 AT2 13 0.017 0.613 0.753 - 1T2012 AT4 14 0.281 0.156 0.753 - 1T2012 OB77 15 0.292 0.285 0.370 - 1T2012 OB55 16 0.029 0.742 0.370 - 1T2012 OB66 17 0.292 0.629 0.370 - 1T2012 OB88 18 0.029 0.172 0.370 - 1T2012 OB67 19 0.333 0.457 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a/package/ClayCode/data/data/UCS/TD21/T2012.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2012 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2012 OB33 1 -1.049983 16.000000 - 2 ob 1 T2012 OB11 2 -1.049983 16.000000 - 3 obts 1 T2012 OBT22 3 -1.168783 16.000000 - 4 obts 1 T2012 OBT44 4 -1.168783 16.000000 - 5 obts 1 T2012 OBT23 5 -1.168783 16.000000 - 6 obts 1 T2012 OBT41 6 -1.168783 16.000000 - 7 obts 1 T2012 OBT21 7 -1.168783 16.000000 - 8 obts 1 T2012 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2012 OBT43 9 -1.168783 16.000000 - 10 obts 1 T2012 OBT12 10 -1.168783 16.000000 - 11 st 1 T2012 ST3 11 2.100000 28.090000 - 12 st 1 T2012 ST1 12 2.100000 28.090000 - 13 at 1 T2012 AT2 13 1.575000 26.980000 - 14 at 1 T2012 AT4 14 1.575000 26.980000 - 15 ob 1 T2012 OB77 15 -1.049983 16.000000 - 16 ob 1 T2012 OB55 16 -1.049983 16.000000 - 17 ob 1 T2012 OB66 17 -1.049983 16.000000 - 18 ob 1 T2012 OB88 18 -1.049983 16.000000 - 19 ob 1 T2012 OB67 19 -1.049983 16.000000 - 20 ob 1 T2012 OB85 20 -1.049983 16.000000 - 21 ob 1 T2012 OB65 21 -1.049983 16.000000 - 22 ob 1 T2012 OB78 22 -1.049983 16.000000 - 23 ob 1 T2012 OB87 23 -1.049983 16.000000 - 24 ob 1 T2012 OB56 24 -1.049983 16.000000 - 25 st 1 T2012 ST7 25 2.100000 28.090000 - 26 st 1 T2012 ST5 26 2.100000 28.090000 - 27 st 1 T2012 ST6 27 2.100000 28.090000 - 28 st 1 T2012 ST8 28 2.100000 28.090000 - 29 ho 1 T2012 HO1 29 0.425000 1.008000 - 30 ho 1 T2012 HO2 30 0.425000 1.008000 - 31 ho 1 T2012 HO4 31 0.425000 1.008000 - 32 ho 1 T2012 HO3 32 0.425000 1.008000 - 33 oh 1 T2012 OH1 33 -0.949985 16.000000 - 34 oh 1 T2012 OH2 34 -0.949985 16.000000 - 35 oh 1 T2012 OH4 35 -0.949985 16.000000 - 36 oh 1 T2012 OH3 36 -0.949985 16.000000 - 37 feo 1 T2012 FEO4 37 1.575000 55.850000 - 38 feo 1 T2012 FEO2 38 1.575000 55.850000 - 39 feo 1 T2012 FEO1 39 1.575000 55.850000 - 40 feo 1 T2012 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2013.gro b/package/ClayCode/data/data/UCS/TD21/T2013.gro deleted file mode 100644 index da1037b1..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2013.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2013 - 40 - 1T2013 OB33 1 0.049 0.285 0.590 - 1T2013 OB11 2 0.312 0.742 0.590 - 1T2013OBT22 3 0.049 0.629 0.590 - 1T2013 OB44 4 0.312 0.172 0.590 - 1T2013OBT23 5 0.009 0.457 0.796 - 1T2013 OB41 6 0.272 0.000 0.796 - 1T2013OBT21 7 -0.127 0.686 0.814 - 1T2013 OB34 8 0.137 0.229 0.814 - 1T2013 OB43 9 0.401 0.229 0.814 - 1T2013OBT12 10 0.137 0.686 0.814 - 1T2013 ST3 11 0.017 0.301 0.753 - 1T2013 ST1 12 0.281 0.758 0.753 - 1T2013 AT2 13 0.017 0.613 0.753 - 1T2013 ST4 14 0.281 0.156 0.753 - 1T2013 OB77 15 0.292 0.285 0.370 - 1T2013 OB55 16 0.029 0.742 0.370 - 1T2013OBT66 17 0.292 0.629 0.370 - 1T2013 OB88 18 0.029 0.172 0.370 - 1T2013OBT67 19 0.333 0.457 0.164 - 1T2013 OB85 20 0.069 0.000 0.164 - 1T2013OBT65 21 0.468 0.686 0.146 - 1T2013 OB78 22 0.204 0.229 0.146 - 1T2013 OB87 23 -0.060 0.229 0.146 - 1T2013OBT56 24 0.204 0.686 0.146 - 1T2013 ST7 25 0.324 0.301 0.207 - 1T2013 ST5 26 0.060 0.758 0.207 - 1T2013 AT6 27 0.324 0.613 0.207 - 1T2013 ST8 28 0.060 0.156 0.207 - 1T2013 HO1 29 0.183 0.000 0.583 - 1T2013 HO2 30 0.447 0.457 0.583 - 1T2013 HO4 31 0.158 0.000 0.377 - 1T2013 HO3 32 0.422 0.457 0.377 - 1T2013 OH1 33 0.084 0.000 0.583 - 1T2013 OH2 34 0.348 0.457 0.583 - 1T2013 OH4 35 0.257 0.000 0.377 - 1T2013 OH3 36 0.521 0.457 0.377 - 1T2013 FEO4 37 0.171 0.152 0.480 - 1T2013 FEO2 38 0.434 0.609 0.480 - 1T2013 FEO1 39 0.171 0.762 0.480 - 1T2013 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2013.itp b/package/ClayCode/data/data/UCS/TD21/T2013.itp deleted file mode 100644 index be4ac54f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2013.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2013 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2013 OB33 1 -1.049983 16.000000 - 2 ob 1 T2013 OB11 2 -1.049983 16.000000 - 3 obts 1 T2013 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2013 OB44 4 -1.049983 16.000000 - 5 obts 1 T2013 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2013 OB41 6 -1.049983 16.000000 - 7 obts 1 T2013 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2013 OB34 8 -1.049983 16.000000 - 9 ob 1 T2013 OB43 9 -1.049983 16.000000 - 10 obts 1 T2013 OBT12 10 -1.168783 16.000000 - 11 st 1 T2013 ST3 11 2.100000 28.090000 - 12 st 1 T2013 ST1 12 2.100000 28.090000 - 13 at 1 T2013 AT2 13 1.575000 26.980000 - 14 st 1 T2013 ST4 14 2.100000 28.090000 - 15 ob 1 T2013 OB77 15 -1.049983 16.000000 - 16 ob 1 T2013 OB55 16 -1.049983 16.000000 - 17 obts 1 T2013 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2013 OB88 18 -1.049983 16.000000 - 19 obts 1 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463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2014.gro b/package/ClayCode/data/data/UCS/TD21/T2014.gro deleted file mode 100644 index 858f9fd5..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2014.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2014 - 40 - 1T2014 OB33 1 0.049 0.285 0.590 - 1T2014 OB11 2 0.312 0.742 0.590 - 1T2014OBT22 3 0.049 0.629 0.590 - 1T2014 OB44 4 0.312 0.172 0.590 - 1T2014OBT23 5 0.009 0.457 0.796 - 1T2014 OB41 6 0.272 0.000 0.796 - 1T2014OBT21 7 -0.127 0.686 0.814 - 1T2014 OB34 8 0.137 0.229 0.814 - 1T2014 OB43 9 0.401 0.229 0.814 - 1T2014OBT12 10 0.137 0.686 0.814 - 1T2014 ST3 11 0.017 0.301 0.753 - 1T2014 ST1 12 0.281 0.758 0.753 - 1T2014 AT2 13 0.017 0.613 0.753 - 1T2014 ST4 14 0.281 0.156 0.753 - 1T2014 OB77 15 0.292 0.285 0.370 - 1T2014 OB55 16 0.029 0.742 0.370 - 1T2014 OB66 17 0.292 0.629 0.370 - 1T2014OBT88 18 0.029 0.172 0.370 - 1T2014 OB67 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a/package/ClayCode/data/data/UCS/TD21/T2014.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2014 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2014 OB33 1 -1.049983 16.000000 - 2 ob 1 T2014 OB11 2 -1.049983 16.000000 - 3 obts 1 T2014 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2014 OB44 4 -1.049983 16.000000 - 5 obts 1 T2014 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2014 OB41 6 -1.049983 16.000000 - 7 obts 1 T2014 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2014 OB34 8 -1.049983 16.000000 - 9 ob 1 T2014 OB43 9 -1.049983 16.000000 - 10 obts 1 T2014 OBT12 10 -1.168783 16.000000 - 11 st 1 T2014 ST3 11 2.100000 28.090000 - 12 st 1 T2014 ST1 12 2.100000 28.090000 - 13 at 1 T2014 AT2 13 1.575000 26.980000 - 14 st 1 T2014 ST4 14 2.100000 28.090000 - 15 ob 1 T2014 OB77 15 -1.049983 16.000000 - 16 ob 1 T2014 OB55 16 -1.049983 16.000000 - 17 ob 1 T2014 OB66 17 -1.049983 16.000000 - 18 obts 1 T2014 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2014 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a/package/ClayCode/data/data/UCS/TD21/T2017.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2017 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2017 OB33 1 -1.049983 16.000000 - 2 ob 1 T2017 OB11 2 -1.049983 16.000000 - 3 obts 1 T2017 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2017 OB44 4 -1.049983 16.000000 - 5 obts 1 T2017 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2017 OB41 6 -1.049983 16.000000 - 7 obts 1 T2017 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2017 OB34 8 -1.049983 16.000000 - 9 ob 1 T2017 OB43 9 -1.049983 16.000000 - 10 obts 1 T2017 OBT12 10 -1.168783 16.000000 - 11 st 1 T2017 ST3 11 2.100000 28.090000 - 12 st 1 T2017 ST1 12 2.100000 28.090000 - 13 at 1 T2017 AT2 13 1.575000 26.980000 - 14 st 1 T2017 ST4 14 2.100000 28.090000 - 15 ob 1 T2017 OB77 15 -1.049983 16.000000 - 16 ob 1 T2017 OB55 16 -1.049983 16.000000 - 17 ob 1 T2017 OB66 17 -1.049983 16.000000 - 18 obts 1 T2017 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2017 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a/package/ClayCode/data/data/UCS/TD21/T2018.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2018 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2018 OB33 1 -1.049992 16.000000 - 2 ob 1 T2018 OB11 2 -1.049992 16.000000 - 3 obts 1 T2018 OBT22 3 -1.168792 16.000000 - 4 ob 1 T2018 OB44 4 -1.049992 16.000000 - 5 obts 1 T2018 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2018 OB41 6 -1.049992 16.000000 - 7 obts 1 T2018 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2018 OB34 8 -1.049992 16.000000 - 9 ob 1 T2018 OB43 9 -1.049992 16.000000 - 10 obts 1 T2018 OBT12 10 -1.168792 16.000000 - 11 st 1 T2018 ST3 11 2.100000 28.090000 - 12 st 1 T2018 ST1 12 2.100000 28.090000 - 13 at 1 T2018 AT2 13 1.575000 26.980000 - 14 st 1 T2018 ST4 14 2.100000 28.090000 - 15 ob 1 T2018 OB77 15 -1.049992 16.000000 - 16 ob 1 T2018 OB55 16 -1.049992 16.000000 - 17 ob 1 T2018 OB66 17 -1.049992 16.000000 - 18 ob 1 T2018 OB88 18 -1.049992 16.000000 - 19 ob 1 T2018 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30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2019.gro b/package/ClayCode/data/data/UCS/TD21/T2019.gro deleted file mode 100644 index 99a3d6bb..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2019.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2019 - 40 - 1T2019OBO33 1 0.049 0.285 0.590 - 1T2019 OB11 2 0.312 0.742 0.590 - 1T2019OBT22 3 0.049 0.629 0.590 - 1T2019OBO44 4 0.312 0.172 0.590 - 1T2019OBT23 5 0.009 0.457 0.796 - 1T2019 OB41 6 0.272 0.000 0.796 - 1T2019OBT21 7 -0.127 0.686 0.814 - 1T2019 OB34 8 0.137 0.229 0.814 - 1T2019 OB43 9 0.401 0.229 0.814 - 1T2019OBT12 10 0.137 0.686 0.814 - 1T2019 ST3 11 0.017 0.301 0.753 - 1T2019 ST1 12 0.281 0.758 0.753 - 1T2019 AT2 13 0.017 0.613 0.753 - 1T2019 ST4 14 0.281 0.156 0.753 - 1T2019OBO77 15 0.292 0.285 0.370 - 1T2019 OB55 16 0.029 0.742 0.370 - 1T2019 OB66 17 0.292 0.629 0.370 - 1T2019OBO88 18 0.029 0.172 0.370 - 1T2019 OB67 19 0.333 0.457 0.164 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a/package/ClayCode/data/data/UCS/TD21/T2019.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2019 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2019 OBO33 1 -1.180800 16.000000 - 2 ob 1 T2019 OB11 2 -1.050000 16.000000 - 3 obts 1 T2019 OBT22 3 -1.168800 16.000000 - 4 obos 1 T2019 OBO44 4 -1.180800 16.000000 - 5 obts 1 T2019 OBT23 5 -1.168800 16.000000 - 6 ob 1 T2019 OB41 6 -1.050000 16.000000 - 7 obts 1 T2019 OBT21 7 -1.168800 16.000000 - 8 ob 1 T2019 OB34 8 -1.050000 16.000000 - 9 ob 1 T2019 OB43 9 -1.050000 16.000000 - 10 obts 1 T2019 OBT12 10 -1.168800 16.000000 - 11 st 1 T2019 ST3 11 2.100000 28.090000 - 12 st 1 T2019 ST1 12 2.100000 28.090000 - 13 at 1 T2019 AT2 13 1.575000 26.980000 - 14 st 1 T2019 ST4 14 2.100000 28.090000 - 15 obos 1 T2019 OBO77 15 -1.180800 16.000000 - 16 ob 1 T2019 OB55 16 -1.050000 16.000000 - 17 ob 1 T2019 OB66 17 -1.050000 16.000000 - 18 obos 1 T2019 OBO88 18 -1.180800 16.000000 - 19 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a/package/ClayCode/data/data/UCS/TD21/T2020.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2020 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2020 OBO33 1 -1.180800 16.000000 - 2 ob 1 T2020 OB11 2 -1.050000 16.000000 - 3 obts 1 T2020 OBT22 3 -1.168800 16.000000 - 4 obos 1 T2020 OBO44 4 -1.180800 16.000000 - 5 obts 1 T2020 OBT23 5 -1.168800 16.000000 - 6 ob 1 T2020 OB41 6 -1.050000 16.000000 - 7 obts 1 T2020 OBT21 7 -1.168800 16.000000 - 8 ob 1 T2020 OB34 8 -1.050000 16.000000 - 9 ob 1 T2020 OB43 9 -1.050000 16.000000 - 10 obts 1 T2020 OBT12 10 -1.168800 16.000000 - 11 st 1 T2020 ST3 11 2.100000 28.090000 - 12 st 1 T2020 ST1 12 2.100000 28.090000 - 13 at 1 T2020 AT2 13 1.575000 26.980000 - 14 st 1 T2020 ST4 14 2.100000 28.090000 - 15 obos 1 T2020 OBO77 15 -1.180800 16.000000 - 16 ob 1 T2020 OB55 16 -1.050000 16.000000 - 17 ob 1 T2020 OB66 17 -1.050000 16.000000 - 18 obos 1 T2020 OBO88 18 -1.180800 16.000000 - 19 ob 1 T2020 OB67 19 -1.050000 16.000000 - 20 ob 1 T2020 OB85 20 -1.050000 16.000000 - 21 ob 1 T2020 OB65 21 -1.050000 16.000000 - 22 ob 1 T2020 OB78 22 -1.050000 16.000000 - 23 ob 1 T2020 OB87 23 -1.050000 16.000000 - 24 ob 1 T2020 OB56 24 -1.050000 16.000000 - 25 st 1 T2020 ST7 25 2.100000 28.090000 - 26 st 1 T2020 ST5 26 2.100000 28.090000 - 27 st 1 T2020 ST6 27 2.100000 28.090000 - 28 st 1 T2020 ST8 28 2.100000 28.090000 - 29 ho 1 T2020 HO1 29 0.425000 1.008000 - 30 ho 1 T2020 HO2 30 0.425000 1.008000 - 31 ho 1 T2020 HO4 31 0.425000 1.008000 - 32 ho 1 T2020 HO3 32 0.425000 1.008000 - 33 ohs 1 T2020 OHS1 33 -1.080800 16.000000 - 34 oh 1 T2020 OH2 34 -0.950000 16.000000 - 35 ohs 1 T2020 OHS4 35 -1.080800 16.000000 - 36 oh 1 T2020 OH3 36 -0.950000 16.000000 - 37 mgo 1 T2020 MGO4 37 1.360000 24.310000 - 38 feo 1 T2020 FEO2 38 1.575000 55.850000 - 39 feo 1 T2020 FEO1 39 1.575000 55.850000 - 40 feo 1 T2020 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2021.gro b/package/ClayCode/data/data/UCS/TD21/T2021.gro deleted file mode 100644 index b98c19c2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2021.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2021 - 40 - 1T2021 OB33 1 0.049 0.285 0.590 - 1T2021 OB11 2 0.312 0.742 0.590 - 1T2021 OB22 3 0.049 0.629 0.590 - 1T2021OBT44 4 0.312 0.172 0.590 - 1T2021 OB23 5 0.009 0.457 0.796 - 1T2021OBT41 6 0.272 0.000 0.796 - 1T2021 OB21 7 -0.127 0.686 0.814 - 1T2021OBT34 8 0.137 0.229 0.814 - 1T2021OBT43 9 0.401 0.229 0.814 - 1T2021 OB12 10 0.137 0.686 0.814 - 1T2021 ST3 11 0.017 0.301 0.753 - 1T2021 ST1 12 0.281 0.758 0.753 - 1T2021 ST2 13 0.017 0.613 0.753 - 1T2021 AT4 14 0.281 0.156 0.753 - 1T2021 OB77 15 0.292 0.285 0.370 - 1T2021 OB55 16 0.029 0.742 0.370 - 1T2021OBT66 17 0.292 0.629 0.370 - 1T2021 OB88 18 0.029 0.172 0.370 - 1T2021OBT67 19 0.333 0.457 0.164 - 1T2021 OB85 20 0.069 0.000 0.164 - 1T2021OBT65 21 0.468 0.686 0.146 - 1T2021 OB78 22 0.204 0.229 0.146 - 1T2021 OB87 23 -0.060 0.229 0.146 - 1T2021OBT56 24 0.204 0.686 0.146 - 1T2021 ST7 25 0.324 0.301 0.207 - 1T2021 ST5 26 0.060 0.758 0.207 - 1T2021 AT6 27 0.324 0.613 0.207 - 1T2021 ST8 28 0.060 0.156 0.207 - 1T2021 HO1 29 0.183 0.000 0.583 - 1T2021 HO2 30 0.447 0.457 0.583 - 1T2021 HO4 31 0.158 0.000 0.377 - 1T2021 HO3 32 0.422 0.457 0.377 - 1T2021 OH1 33 0.084 0.000 0.583 - 1T2021 OH2 34 0.348 0.457 0.583 - 1T2021 OH4 35 0.257 0.000 0.377 - 1T2021 OH3 36 0.521 0.457 0.377 - 1T2021 FEO4 37 0.171 0.152 0.480 - 1T2021 FEO2 38 0.434 0.609 0.480 - 1T2021 FEO1 39 0.171 0.762 0.480 - 1T2021 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2021.itp b/package/ClayCode/data/data/UCS/TD21/T2021.itp deleted file mode 100644 index a79a87c5..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2021.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2021 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2021 OB33 1 -1.049983 16.000000 - 2 ob 1 T2021 OB11 2 -1.049983 16.000000 - 3 ob 1 T2021 OB22 3 -1.049983 16.000000 - 4 obts 1 T2021 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2021 OB23 5 -1.049983 16.000000 - 6 obts 1 T2021 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2021 OB21 7 -1.049983 16.000000 - 8 obts 1 T2021 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2021 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2021 OB12 10 -1.049983 16.000000 - 11 st 1 T2021 ST3 11 2.100000 28.090000 - 12 st 1 T2021 ST1 12 2.100000 28.090000 - 13 st 1 T2021 ST2 13 2.100000 28.090000 - 14 at 1 T2021 AT4 14 1.575000 26.980000 - 15 ob 1 T2021 OB77 15 -1.049983 16.000000 - 16 ob 1 T2021 OB55 16 -1.049983 16.000000 - 17 obts 1 T2021 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2021 OB88 18 -1.049983 16.000000 - 19 obts 1 T2021 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2021 OB85 20 -1.049983 16.000000 - 21 obts 1 T2021 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2021 OB78 22 -1.049983 16.000000 - 23 ob 1 T2021 OB87 23 -1.049983 16.000000 - 24 obts 1 T2021 OBT56 24 -1.168783 16.000000 - 25 st 1 T2021 ST7 25 2.100000 28.090000 - 26 st 1 T2021 ST5 26 2.100000 28.090000 - 27 at 1 T2021 AT6 27 1.575000 26.980000 - 28 st 1 T2021 ST8 28 2.100000 28.090000 - 29 ho 1 T2021 HO1 29 0.425000 1.008000 - 30 ho 1 T2021 HO2 30 0.425000 1.008000 - 31 ho 1 T2021 HO4 31 0.425000 1.008000 - 32 ho 1 T2021 HO3 32 0.425000 1.008000 - 33 oh 1 T2021 OH1 33 -0.949985 16.000000 - 34 oh 1 T2021 OH2 34 -0.949985 16.000000 - 35 oh 1 T2021 OH4 35 -0.949985 16.000000 - 36 oh 1 T2021 OH3 36 -0.949985 16.000000 - 37 feo 1 T2021 FEO4 37 1.575000 55.850000 - 38 feo 1 T2021 FEO2 38 1.575000 55.850000 - 39 feo 1 T2021 FEO1 39 1.575000 55.850000 - 40 feo 1 T2021 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2022.gro b/package/ClayCode/data/data/UCS/TD21/T2022.gro deleted file mode 100644 index a3866f14..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2022.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2022 - 40 - 1T2022 OB33 1 0.049 0.285 0.590 - 1T2022 OB11 2 0.312 0.742 0.590 - 1T2022 OB22 3 0.049 0.629 0.590 - 1T2022OBT44 4 0.312 0.172 0.590 - 1T2022 OB23 5 0.009 0.457 0.796 - 1T2022OBT41 6 0.272 0.000 0.796 - 1T2022 OB21 7 -0.127 0.686 0.814 - 1T2022OBT34 8 0.137 0.229 0.814 - 1T2022OBT43 9 0.401 0.229 0.814 - 1T2022 OB12 10 0.137 0.686 0.814 - 1T2022 ST3 11 0.017 0.301 0.753 - 1T2022 ST1 12 0.281 0.758 0.753 - 1T2022 ST2 13 0.017 0.613 0.753 - 1T2022 AT4 14 0.281 0.156 0.753 - 1T2022 OB77 15 0.292 0.285 0.370 - 1T2022 OB55 16 0.029 0.742 0.370 - 1T2022 OB66 17 0.292 0.629 0.370 - 1T2022OBT88 18 0.029 0.172 0.370 - 1T2022 OB67 19 0.333 0.457 0.164 - 1T2022OBT85 20 0.069 0.000 0.164 - 1T2022 OB65 21 0.468 0.686 0.146 - 1T2022OBT78 22 0.204 0.229 0.146 - 1T2022OBT87 23 -0.060 0.229 0.146 - 1T2022 OB56 24 0.204 0.686 0.146 - 1T2022 ST7 25 0.324 0.301 0.207 - 1T2022 ST5 26 0.060 0.758 0.207 - 1T2022 ST6 27 0.324 0.613 0.207 - 1T2022 AT8 28 0.060 0.156 0.207 - 1T2022 HO1 29 0.183 0.000 0.583 - 1T2022 HO2 30 0.447 0.457 0.583 - 1T2022 HO4 31 0.158 0.000 0.377 - 1T2022 HO3 32 0.422 0.457 0.377 - 1T2022 OH1 33 0.084 0.000 0.583 - 1T2022 OH2 34 0.348 0.457 0.583 - 1T2022 OH4 35 0.257 0.000 0.377 - 1T2022 OH3 36 0.521 0.457 0.377 - 1T2022 FEO4 37 0.171 0.152 0.480 - 1T2022 FEO2 38 0.434 0.609 0.480 - 1T2022 FEO1 39 0.171 0.762 0.480 - 1T2022 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2022.itp b/package/ClayCode/data/data/UCS/TD21/T2022.itp deleted file mode 100644 index e6f5393c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2022.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2022 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2022 OB33 1 -1.049983 16.000000 - 2 ob 1 T2022 OB11 2 -1.049983 16.000000 - 3 ob 1 T2022 OB22 3 -1.049983 16.000000 - 4 obts 1 T2022 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2022 OB23 5 -1.049983 16.000000 - 6 obts 1 T2022 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2022 OB21 7 -1.049983 16.000000 - 8 obts 1 T2022 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2022 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2022 OB12 10 -1.049983 16.000000 - 11 st 1 T2022 ST3 11 2.100000 28.090000 - 12 st 1 T2022 ST1 12 2.100000 28.090000 - 13 st 1 T2022 ST2 13 2.100000 28.090000 - 14 at 1 T2022 AT4 14 1.575000 26.980000 - 15 ob 1 T2022 OB77 15 -1.049983 16.000000 - 16 ob 1 T2022 OB55 16 -1.049983 16.000000 - 17 ob 1 T2022 OB66 17 -1.049983 16.000000 - 18 obts 1 T2022 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2022 OB67 19 -1.049983 16.000000 - 20 obts 1 T2022 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2022 OB65 21 -1.049983 16.000000 - 22 obts 1 T2022 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2022 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2022 OB56 24 -1.049983 16.000000 - 25 st 1 T2022 ST7 25 2.100000 28.090000 - 26 st 1 T2022 ST5 26 2.100000 28.090000 - 27 st 1 T2022 ST6 27 2.100000 28.090000 - 28 at 1 T2022 AT8 28 1.575000 26.980000 - 29 ho 1 T2022 HO1 29 0.425000 1.008000 - 30 ho 1 T2022 HO2 30 0.425000 1.008000 - 31 ho 1 T2022 HO4 31 0.425000 1.008000 - 32 ho 1 T2022 HO3 32 0.425000 1.008000 - 33 oh 1 T2022 OH1 33 -0.949985 16.000000 - 34 oh 1 T2022 OH2 34 -0.949985 16.000000 - 35 oh 1 T2022 OH4 35 -0.949985 16.000000 - 36 oh 1 T2022 OH3 36 -0.949985 16.000000 - 37 feo 1 T2022 FEO4 37 1.575000 55.850000 - 38 feo 1 T2022 FEO2 38 1.575000 55.850000 - 39 feo 1 T2022 FEO1 39 1.575000 55.850000 - 40 feo 1 T2022 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2023.gro b/package/ClayCode/data/data/UCS/TD21/T2023.gro deleted file mode 100644 index 68a3c1bd..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2023.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2023 - 40 - 1T2023 OB33 1 0.049 0.285 0.590 - 1T2023 OB11 2 0.312 0.742 0.590 - 1T2023OBT22 3 0.049 0.629 0.590 - 1T2023OBT44 4 0.312 0.172 0.590 - 1T2023OBT23 5 0.009 0.457 0.796 - 1T2023OBT41 6 0.272 0.000 0.796 - 1T2023OBT21 7 -0.127 0.686 0.814 - 1T2023OBT34 8 0.137 0.229 0.814 - 1T2023OBT43 9 0.401 0.229 0.814 - 1T2023OBT12 10 0.137 0.686 0.814 - 1T2023 ST3 11 0.017 0.301 0.753 - 1T2023 ST1 12 0.281 0.758 0.753 - 1T2023 FET2 13 0.017 0.613 0.753 - 1T2023 AT4 14 0.281 0.156 0.753 - 1T2023 OB77 15 0.292 0.285 0.370 - 1T2023 OB55 16 0.029 0.742 0.370 - 1T2023 OB66 17 0.292 0.629 0.370 - 1T2023 OB88 18 0.029 0.172 0.370 - 1T2023 OB67 19 0.333 0.457 0.164 - 1T2023 OB85 20 0.069 0.000 0.164 - 1T2023 OB65 21 0.468 0.686 0.146 - 1T2023 OB78 22 0.204 0.229 0.146 - 1T2023 OB87 23 -0.060 0.229 0.146 - 1T2023 OB56 24 0.204 0.686 0.146 - 1T2023 ST7 25 0.324 0.301 0.207 - 1T2023 ST5 26 0.060 0.758 0.207 - 1T2023 ST6 27 0.324 0.613 0.207 - 1T2023 ST8 28 0.060 0.156 0.207 - 1T2023 HO1 29 0.183 0.000 0.583 - 1T2023 HO2 30 0.447 0.457 0.583 - 1T2023 HO4 31 0.158 0.000 0.377 - 1T2023 HO3 32 0.422 0.457 0.377 - 1T2023 OH1 33 0.084 0.000 0.583 - 1T2023 OH2 34 0.348 0.457 0.583 - 1T2023 OH4 35 0.257 0.000 0.377 - 1T2023 OH3 36 0.521 0.457 0.377 - 1T2023 FEO4 37 0.171 0.152 0.480 - 1T2023 FEO2 38 0.434 0.609 0.480 - 1T2023 FEO1 39 0.171 0.762 0.480 - 1T2023 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2023.itp b/package/ClayCode/data/data/UCS/TD21/T2023.itp deleted file mode 100644 index a0edeb47..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2023.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2023 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2023 OB33 1 -1.049983 16.000000 - 2 ob 1 T2023 OB11 2 -1.049983 16.000000 - 3 obts 1 T2023 OBT22 3 -1.168783 16.000000 - 4 obts 1 T2023 OBT44 4 -1.168783 16.000000 - 5 obts 1 T2023 OBT23 5 -1.168783 16.000000 - 6 obts 1 T2023 OBT41 6 -1.168783 16.000000 - 7 obts 1 T2023 OBT21 7 -1.168783 16.000000 - 8 obts 1 T2023 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2023 OBT43 9 -1.168783 16.000000 - 10 obts 1 T2023 OBT12 10 -1.168783 16.000000 - 11 st 1 T2023 ST3 11 2.100000 28.090000 - 12 st 1 T2023 ST1 12 2.100000 28.090000 - 13 fet 1 T2023 FET2 13 1.575000 55.850000 - 14 at 1 T2023 AT4 14 1.575000 26.980000 - 15 ob 1 T2023 OB77 15 -1.049983 16.000000 - 16 ob 1 T2023 OB55 16 -1.049983 16.000000 - 17 ob 1 T2023 OB66 17 -1.049983 16.000000 - 18 ob 1 T2023 OB88 18 -1.049983 16.000000 - 19 ob 1 T2023 OB67 19 -1.049983 16.000000 - 20 ob 1 T2023 OB85 20 -1.049983 16.000000 - 21 ob 1 T2023 OB65 21 -1.049983 16.000000 - 22 ob 1 T2023 OB78 22 -1.049983 16.000000 - 23 ob 1 T2023 OB87 23 -1.049983 16.000000 - 24 ob 1 T2023 OB56 24 -1.049983 16.000000 - 25 st 1 T2023 ST7 25 2.100000 28.090000 - 26 st 1 T2023 ST5 26 2.100000 28.090000 - 27 st 1 T2023 ST6 27 2.100000 28.090000 - 28 st 1 T2023 ST8 28 2.100000 28.090000 - 29 ho 1 T2023 HO1 29 0.425000 1.008000 - 30 ho 1 T2023 HO2 30 0.425000 1.008000 - 31 ho 1 T2023 HO4 31 0.425000 1.008000 - 32 ho 1 T2023 HO3 32 0.425000 1.008000 - 33 oh 1 T2023 OH1 33 -0.949985 16.000000 - 34 oh 1 T2023 OH2 34 -0.949985 16.000000 - 35 oh 1 T2023 OH4 35 -0.949985 16.000000 - 36 oh 1 T2023 OH3 36 -0.949985 16.000000 - 37 feo 1 T2023 FEO4 37 1.575000 55.850000 - 38 feo 1 T2023 FEO2 38 1.575000 55.850000 - 39 feo 1 T2023 FEO1 39 1.575000 55.850000 - 40 feo 1 T2023 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2024.gro b/package/ClayCode/data/data/UCS/TD21/T2024.gro deleted file mode 100644 index 79e71c75..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2024.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2024 - 40 - 1T2024 OB33 1 0.049 0.285 0.590 - 1T2024 OB11 2 0.312 0.742 0.590 - 1T2024 OB22 3 0.049 0.629 0.590 - 1T2024OBT44 4 0.312 0.172 0.590 - 1T2024 OB23 5 0.009 0.457 0.796 - 1T2024OBT41 6 0.272 0.000 0.796 - 1T2024 OB21 7 -0.127 0.686 0.814 - 1T2024OBT34 8 0.137 0.229 0.814 - 1T2024OBT43 9 0.401 0.229 0.814 - 1T2024 OB12 10 0.137 0.686 0.814 - 1T2024 ST3 11 0.017 0.301 0.753 - 1T2024 ST1 12 0.281 0.758 0.753 - 1T2024 ST2 13 0.017 0.613 0.753 - 1T2024 AT4 14 0.281 0.156 0.753 - 1T2024 OB77 15 0.292 0.285 0.370 - 1T2024 OB55 16 0.029 0.742 0.370 - 1T2024OBT66 17 0.292 0.629 0.370 - 1T2024 OB88 18 0.029 0.172 0.370 - 1T2024OBT67 19 0.333 0.457 0.164 - 1T2024 OB85 20 0.069 0.000 0.164 - 1T2024OBT65 21 0.468 0.686 0.146 - 1T2024 OB78 22 0.204 0.229 0.146 - 1T2024 OB87 23 -0.060 0.229 0.146 - 1T2024OBT56 24 0.204 0.686 0.146 - 1T2024 ST7 25 0.324 0.301 0.207 - 1T2024 ST5 26 0.060 0.758 0.207 - 1T2024 FET6 27 0.324 0.613 0.207 - 1T2024 ST8 28 0.060 0.156 0.207 - 1T2024 HO1 29 0.183 0.000 0.583 - 1T2024 HO2 30 0.447 0.457 0.583 - 1T2024 HO4 31 0.158 0.000 0.377 - 1T2024 HO3 32 0.422 0.457 0.377 - 1T2024 OH1 33 0.084 0.000 0.583 - 1T2024 OH2 34 0.348 0.457 0.583 - 1T2024 OH4 35 0.257 0.000 0.377 - 1T2024 OH3 36 0.521 0.457 0.377 - 1T2024 FEO4 37 0.171 0.152 0.480 - 1T2024 FEO2 38 0.434 0.609 0.480 - 1T2024 FEO1 39 0.171 0.762 0.480 - 1T2024 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2024.itp b/package/ClayCode/data/data/UCS/TD21/T2024.itp deleted file mode 100644 index b7b33048..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2024.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2024 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2024 OB33 1 -1.049983 16.000000 - 2 ob 1 T2024 OB11 2 -1.049983 16.000000 - 3 ob 1 T2024 OB22 3 -1.049983 16.000000 - 4 obts 1 T2024 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2024 OB23 5 -1.049983 16.000000 - 6 obts 1 T2024 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2024 OB21 7 -1.049983 16.000000 - 8 obts 1 T2024 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2024 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2024 OB12 10 -1.049983 16.000000 - 11 st 1 T2024 ST3 11 2.100000 28.090000 - 12 st 1 T2024 ST1 12 2.100000 28.090000 - 13 st 1 T2024 ST2 13 2.100000 28.090000 - 14 at 1 T2024 AT4 14 1.575000 26.980000 - 15 ob 1 T2024 OB77 15 -1.049983 16.000000 - 16 ob 1 T2024 OB55 16 -1.049983 16.000000 - 17 obts 1 T2024 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2024 OB88 18 -1.049983 16.000000 - 19 obts 1 T2024 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2024 OB85 20 -1.049983 16.000000 - 21 obts 1 T2024 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2024 OB78 22 -1.049983 16.000000 - 23 ob 1 T2024 OB87 23 -1.049983 16.000000 - 24 obts 1 T2024 OBT56 24 -1.168783 16.000000 - 25 st 1 T2024 ST7 25 2.100000 28.090000 - 26 st 1 T2024 ST5 26 2.100000 28.090000 - 27 fet 1 T2024 FET6 27 1.575000 55.850000 - 28 st 1 T2024 ST8 28 2.100000 28.090000 - 29 ho 1 T2024 HO1 29 0.425000 1.008000 - 30 ho 1 T2024 HO2 30 0.425000 1.008000 - 31 ho 1 T2024 HO4 31 0.425000 1.008000 - 32 ho 1 T2024 HO3 32 0.425000 1.008000 - 33 oh 1 T2024 OH1 33 -0.949985 16.000000 - 34 oh 1 T2024 OH2 34 -0.949985 16.000000 - 35 oh 1 T2024 OH4 35 -0.949985 16.000000 - 36 oh 1 T2024 OH3 36 -0.949985 16.000000 - 37 feo 1 T2024 FEO4 37 1.575000 55.850000 - 38 feo 1 T2024 FEO2 38 1.575000 55.850000 - 39 feo 1 T2024 FEO1 39 1.575000 55.850000 - 40 feo 1 T2024 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2025.gro b/package/ClayCode/data/data/UCS/TD21/T2025.gro deleted file mode 100644 index a9812d9a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2025.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2025 - 40 - 1T2025 OB33 1 0.049 0.285 0.590 - 1T2025 OB11 2 0.312 0.742 0.590 - 1T2025 OB22 3 0.049 0.629 0.590 - 1T2025OBT44 4 0.312 0.172 0.590 - 1T2025 OB23 5 0.009 0.457 0.796 - 1T2025OBT41 6 0.272 0.000 0.796 - 1T2025 OB21 7 -0.127 0.686 0.814 - 1T2025OBT34 8 0.137 0.229 0.814 - 1T2025OBT43 9 0.401 0.229 0.814 - 1T2025 OB12 10 0.137 0.686 0.814 - 1T2025 ST3 11 0.017 0.301 0.753 - 1T2025 ST1 12 0.281 0.758 0.753 - 1T2025 ST2 13 0.017 0.613 0.753 - 1T2025 AT4 14 0.281 0.156 0.753 - 1T2025 OB77 15 0.292 0.285 0.370 - 1T2025 OB55 16 0.029 0.742 0.370 - 1T2025 OB66 17 0.292 0.629 0.370 - 1T2025OBT88 18 0.029 0.172 0.370 - 1T2025 OB67 19 0.333 0.457 0.164 - 1T2025OBT85 20 0.069 0.000 0.164 - 1T2025 OB65 21 0.468 0.686 0.146 - 1T2025OBT78 22 0.204 0.229 0.146 - 1T2025OBT87 23 -0.060 0.229 0.146 - 1T2025 OB56 24 0.204 0.686 0.146 - 1T2025 ST7 25 0.324 0.301 0.207 - 1T2025 ST5 26 0.060 0.758 0.207 - 1T2025 ST6 27 0.324 0.613 0.207 - 1T2025 FET8 28 0.060 0.156 0.207 - 1T2025 HO1 29 0.183 0.000 0.583 - 1T2025 HO2 30 0.447 0.457 0.583 - 1T2025 HO4 31 0.158 0.000 0.377 - 1T2025 HO3 32 0.422 0.457 0.377 - 1T2025 OH1 33 0.084 0.000 0.583 - 1T2025 OH2 34 0.348 0.457 0.583 - 1T2025 OH4 35 0.257 0.000 0.377 - 1T2025 OH3 36 0.521 0.457 0.377 - 1T2025 FEO4 37 0.171 0.152 0.480 - 1T2025 FEO2 38 0.434 0.609 0.480 - 1T2025 FEO1 39 0.171 0.762 0.480 - 1T2025 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2025.itp b/package/ClayCode/data/data/UCS/TD21/T2025.itp deleted file mode 100644 index 0bea95cd..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2025.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2025 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2025 OB33 1 -1.049983 16.000000 - 2 ob 1 T2025 OB11 2 -1.049983 16.000000 - 3 ob 1 T2025 OB22 3 -1.049983 16.000000 - 4 obts 1 T2025 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2025 OB23 5 -1.049983 16.000000 - 6 obts 1 T2025 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2025 OB21 7 -1.049983 16.000000 - 8 obts 1 T2025 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2025 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2025 OB12 10 -1.049983 16.000000 - 11 st 1 T2025 ST3 11 2.100000 28.090000 - 12 st 1 T2025 ST1 12 2.100000 28.090000 - 13 st 1 T2025 ST2 13 2.100000 28.090000 - 14 at 1 T2025 AT4 14 1.575000 26.980000 - 15 ob 1 T2025 OB77 15 -1.049983 16.000000 - 16 ob 1 T2025 OB55 16 -1.049983 16.000000 - 17 ob 1 T2025 OB66 17 -1.049983 16.000000 - 18 obts 1 T2025 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2025 OB67 19 -1.049983 16.000000 - 20 obts 1 T2025 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2025 OB65 21 -1.049983 16.000000 - 22 obts 1 T2025 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2025 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2025 OB56 24 -1.049983 16.000000 - 25 st 1 T2025 ST7 25 2.100000 28.090000 - 26 st 1 T2025 ST5 26 2.100000 28.090000 - 27 st 1 T2025 ST6 27 2.100000 28.090000 - 28 fet 1 T2025 FET8 28 1.575000 55.850000 - 29 ho 1 T2025 HO1 29 0.425000 1.008000 - 30 ho 1 T2025 HO2 30 0.425000 1.008000 - 31 ho 1 T2025 HO4 31 0.425000 1.008000 - 32 ho 1 T2025 HO3 32 0.425000 1.008000 - 33 oh 1 T2025 OH1 33 -0.949985 16.000000 - 34 oh 1 T2025 OH2 34 -0.949985 16.000000 - 35 oh 1 T2025 OH4 35 -0.949985 16.000000 - 36 oh 1 T2025 OH3 36 -0.949985 16.000000 - 37 feo 1 T2025 FEO4 37 1.575000 55.850000 - 38 feo 1 T2025 FEO2 38 1.575000 55.850000 - 39 feo 1 T2025 FEO1 39 1.575000 55.850000 - 40 feo 1 T2025 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2026.gro b/package/ClayCode/data/data/UCS/TD21/T2026.gro deleted file mode 100644 index dd7bc148..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2026.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2026 - 40 - 1T2026 OB33 1 0.049 0.285 0.590 - 1T2026 OB11 2 0.312 0.742 0.590 - 1T2026 OB22 3 0.049 0.629 0.590 - 1T2026OBT44 4 0.312 0.172 0.590 - 1T2026 OB23 5 0.009 0.457 0.796 - 1T2026OBT41 6 0.272 0.000 0.796 - 1T2026 OB21 7 -0.127 0.686 0.814 - 1T2026OBT34 8 0.137 0.229 0.814 - 1T2026OBT43 9 0.401 0.229 0.814 - 1T2026 OB12 10 0.137 0.686 0.814 - 1T2026 ST3 11 0.017 0.301 0.753 - 1T2026 ST1 12 0.281 0.758 0.753 - 1T2026 ST2 13 0.017 0.613 0.753 - 1T2026 AT4 14 0.281 0.156 0.753 - 1T2026 OB77 15 0.292 0.285 0.370 - 1T2026 OB55 16 0.029 0.742 0.370 - 1T2026 OB66 17 0.292 0.629 0.370 - 1T2026 OB88 18 0.029 0.172 0.370 - 1T2026 OB67 19 0.333 0.457 0.164 - 1T2026 OB85 20 0.069 0.000 0.164 - 1T2026 OB65 21 0.468 0.686 0.146 - 1T2026 OB78 22 0.204 0.229 0.146 - 1T2026 OB87 23 -0.060 0.229 0.146 - 1T2026 OB56 24 0.204 0.686 0.146 - 1T2026 ST7 25 0.324 0.301 0.207 - 1T2026 ST5 26 0.060 0.758 0.207 - 1T2026 ST6 27 0.324 0.613 0.207 - 1T2026 ST8 28 0.060 0.156 0.207 - 1T2026 HO1 29 0.183 0.000 0.583 - 1T2026 HO2 30 0.447 0.457 0.583 - 1T2026 HO4 31 0.158 0.000 0.377 - 1T2026 HO3 32 0.422 0.457 0.377 - 1T2026 OH1 33 0.084 0.000 0.583 - 1T2026 OH2 34 0.348 0.457 0.583 - 1T2026 OH4 35 0.257 0.000 0.377 - 1T2026 OH3 36 0.521 0.457 0.377 - 1T2026 AO4 37 0.171 0.152 0.480 - 1T2026 FEO2 38 0.434 0.609 0.480 - 1T2026 FEO1 39 0.171 0.762 0.480 - 1T2026 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2026.itp b/package/ClayCode/data/data/UCS/TD21/T2026.itp deleted file mode 100644 index aa8f43ef..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2026.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2026 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2026 OB33 1 -1.049992 16.000000 - 2 ob 1 T2026 OB11 2 -1.049992 16.000000 - 3 ob 1 T2026 OB22 3 -1.049992 16.000000 - 4 obts 1 T2026 OBT44 4 -1.168792 16.000000 - 5 ob 1 T2026 OB23 5 -1.049992 16.000000 - 6 obts 1 T2026 OBT41 6 -1.168792 16.000000 - 7 ob 1 T2026 OB21 7 -1.049992 16.000000 - 8 obts 1 T2026 OBT34 8 -1.168792 16.000000 - 9 obts 1 T2026 OBT43 9 -1.168792 16.000000 - 10 ob 1 T2026 OB12 10 -1.049992 16.000000 - 11 st 1 T2026 ST3 11 2.100000 28.090000 - 12 st 1 T2026 ST1 12 2.100000 28.090000 - 13 st 1 T2026 ST2 13 2.100000 28.090000 - 14 at 1 T2026 AT4 14 1.575000 26.980000 - 15 ob 1 T2026 OB77 15 -1.049992 16.000000 - 16 ob 1 T2026 OB55 16 -1.049992 16.000000 - 17 ob 1 T2026 OB66 17 -1.049992 16.000000 - 18 ob 1 T2026 OB88 18 -1.049992 16.000000 - 19 ob 1 T2026 OB67 19 -1.049992 16.000000 - 20 ob 1 T2026 OB85 20 -1.049992 16.000000 - 21 ob 1 T2026 OB65 21 -1.049992 16.000000 - 22 ob 1 T2026 OB78 22 -1.049992 16.000000 - 23 ob 1 T2026 OB87 23 -1.049992 16.000000 - 24 ob 1 T2026 OB56 24 -1.049992 16.000000 - 25 st 1 T2026 ST7 25 2.100000 28.090000 - 26 st 1 T2026 ST5 26 2.100000 28.090000 - 27 st 1 T2026 ST6 27 2.100000 28.090000 - 28 st 1 T2026 ST8 28 2.100000 28.090000 - 29 ho 1 T2026 HO1 29 0.425000 1.008000 - 30 ho 1 T2026 HO2 30 0.425000 1.008000 - 31 ho 1 T2026 HO4 31 0.425000 1.008000 - 32 ho 1 T2026 HO3 32 0.425000 1.008000 - 33 oh 1 T2026 OH1 33 -0.949990 16.000000 - 34 oh 1 T2026 OH2 34 -0.949990 16.000000 - 35 oh 1 T2026 OH4 35 -0.949990 16.000000 - 36 oh 1 T2026 OH3 36 -0.949990 16.000000 - 37 ao 1 T2026 AO4 37 1.575000 26.980000 - 38 feo 1 T2026 FEO2 38 1.575000 55.850000 - 39 feo 1 T2026 FEO1 39 1.575000 55.850000 - 40 feo 1 T2026 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2027.gro b/package/ClayCode/data/data/UCS/TD21/T2027.gro deleted file mode 100644 index e488158f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2027.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2027 - 40 - 1T2027OBO33 1 0.049 0.285 0.590 - 1T2027 OB11 2 0.312 0.742 0.590 - 1T2027 OB22 3 0.049 0.629 0.590 - 1T2027OBT44 4 0.312 0.172 0.590 - 1T2027 OB23 5 0.009 0.457 0.796 - 1T2027OBT41 6 0.272 0.000 0.796 - 1T2027 OB21 7 -0.127 0.686 0.814 - 1T2027OBT34 8 0.137 0.229 0.814 - 1T2027OBT43 9 0.401 0.229 0.814 - 1T2027 OB12 10 0.137 0.686 0.814 - 1T2027 ST3 11 0.017 0.301 0.753 - 1T2027 ST1 12 0.281 0.758 0.753 - 1T2027 ST2 13 0.017 0.613 0.753 - 1T2027 AT4 14 0.281 0.156 0.753 - 1T2027OBO77 15 0.292 0.285 0.370 - 1T2027 OB55 16 0.029 0.742 0.370 - 1T2027 OB66 17 0.292 0.629 0.370 - 1T2027OBO88 18 0.029 0.172 0.370 - 1T2027 OB67 19 0.333 0.457 0.164 - 1T2027 OB85 20 0.069 0.000 0.164 - 1T2027 OB65 21 0.468 0.686 0.146 - 1T2027 OB78 22 0.204 0.229 0.146 - 1T2027 OB87 23 -0.060 0.229 0.146 - 1T2027 OB56 24 0.204 0.686 0.146 - 1T2027 ST7 25 0.324 0.301 0.207 - 1T2027 ST5 26 0.060 0.758 0.207 - 1T2027 ST6 27 0.324 0.613 0.207 - 1T2027 ST8 28 0.060 0.156 0.207 - 1T2027 HO1 29 0.183 0.000 0.583 - 1T2027 HO2 30 0.447 0.457 0.583 - 1T2027 HO4 31 0.158 0.000 0.377 - 1T2027 HO3 32 0.422 0.457 0.377 - 1T2027 OHS1 33 0.084 0.000 0.583 - 1T2027 OH2 34 0.348 0.457 0.583 - 1T2027 OHS4 35 0.257 0.000 0.377 - 1T2027 OH3 36 0.521 0.457 0.377 - 1T2027 FE24 37 0.171 0.152 0.480 - 1T2027 FEO2 38 0.434 0.609 0.480 - 1T2027 FEO1 39 0.171 0.762 0.480 - 1T2027 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2027.itp b/package/ClayCode/data/data/UCS/TD21/T2027.itp deleted file mode 100644 index 4968142c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2027.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2027 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2027 OBO33 1 -1.186250 16.000000 - 2 ob 1 T2027 OB11 2 -1.055450 16.000000 - 3 ob 1 T2027 OB22 3 -1.055450 16.000000 - 4 obts 1 T2027 OBT44 4 -1.174250 16.000000 - 5 ob 1 T2027 OB23 5 -1.055450 16.000000 - 6 obts 1 T2027 OBT41 6 -1.174250 16.000000 - 7 ob 1 T2027 OB21 7 -1.055450 16.000000 - 8 obts 1 T2027 OBT34 8 -1.174250 16.000000 - 9 obts 1 T2027 OBT43 9 -1.174250 16.000000 - 10 ob 1 T2027 OB12 10 -1.055450 16.000000 - 11 st 1 T2027 ST3 11 2.100000 28.090000 - 12 st 1 T2027 ST1 12 2.100000 28.090000 - 13 st 1 T2027 ST2 13 2.100000 28.090000 - 14 at 1 T2027 AT4 14 1.575000 26.980000 - 15 obos 1 T2027 OBO77 15 -1.186250 16.000000 - 16 ob 1 T2027 OB55 16 -1.055450 16.000000 - 17 ob 1 T2027 OB66 17 -1.055450 16.000000 - 18 obos 1 T2027 OBO88 18 -1.186250 16.000000 - 19 ob 1 T2027 OB67 19 -1.055450 16.000000 - 20 ob 1 T2027 OB85 20 -1.055450 16.000000 - 21 ob 1 T2027 OB65 21 -1.055450 16.000000 - 22 ob 1 T2027 OB78 22 -1.055450 16.000000 - 23 ob 1 T2027 OB87 23 -1.055450 16.000000 - 24 ob 1 T2027 OB56 24 -1.055450 16.000000 - 25 st 1 T2027 ST7 25 2.100000 28.090000 - 26 st 1 T2027 ST5 26 2.100000 28.090000 - 27 st 1 T2027 ST6 27 2.100000 28.090000 - 28 st 1 T2027 ST8 28 2.100000 28.090000 - 29 ho 1 T2027 HO1 29 0.425000 1.008000 - 30 ho 1 T2027 HO2 30 0.425000 1.008000 - 31 ho 1 T2027 HO4 31 0.425000 1.008000 - 32 ho 1 T2027 HO3 32 0.425000 1.008000 - 33 ohs 1 T2027 OHS1 33 -1.086250 16.000000 - 34 oh 1 T2027 OH2 34 -0.955450 16.000000 - 35 ohs 1 T2027 OHS4 35 -1.086250 16.000000 - 36 oh 1 T2027 OH3 36 -0.955450 16.000000 - 37 fe2 1 T2027 FE24 37 1.360000 55.850000 - 38 feo 1 T2027 FEO2 38 1.575000 55.850000 - 39 feo 1 T2027 FEO1 39 1.575000 55.850000 - 40 feo 1 T2027 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2028.gro b/package/ClayCode/data/data/UCS/TD21/T2028.gro deleted file mode 100644 index 26ef03ff..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2028.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2028 - 40 - 1T2028OBO33 1 0.049 0.285 0.590 - 1T2028 OB11 2 0.312 0.742 0.590 - 1T2028 OB22 3 0.049 0.629 0.590 - 1T2028OBT44 4 0.312 0.172 0.590 - 1T2028 OB23 5 0.009 0.457 0.796 - 1T2028OBT41 6 0.272 0.000 0.796 - 1T2028 OB21 7 -0.127 0.686 0.814 - 1T2028OBT34 8 0.137 0.229 0.814 - 1T2028OBT43 9 0.401 0.229 0.814 - 1T2028 OB12 10 0.137 0.686 0.814 - 1T2028 ST3 11 0.017 0.301 0.753 - 1T2028 ST1 12 0.281 0.758 0.753 - 1T2028 ST2 13 0.017 0.613 0.753 - 1T2028 AT4 14 0.281 0.156 0.753 - 1T2028OBO77 15 0.292 0.285 0.370 - 1T2028 OB55 16 0.029 0.742 0.370 - 1T2028 OB66 17 0.292 0.629 0.370 - 1T2028OBO88 18 0.029 0.172 0.370 - 1T2028 OB67 19 0.333 0.457 0.164 - 1T2028 OB85 20 0.069 0.000 0.164 - 1T2028 OB65 21 0.468 0.686 0.146 - 1T2028 OB78 22 0.204 0.229 0.146 - 1T2028 OB87 23 -0.060 0.229 0.146 - 1T2028 OB56 24 0.204 0.686 0.146 - 1T2028 ST7 25 0.324 0.301 0.207 - 1T2028 ST5 26 0.060 0.758 0.207 - 1T2028 ST6 27 0.324 0.613 0.207 - 1T2028 ST8 28 0.060 0.156 0.207 - 1T2028 HO1 29 0.183 0.000 0.583 - 1T2028 HO2 30 0.447 0.457 0.583 - 1T2028 HO4 31 0.158 0.000 0.377 - 1T2028 HO3 32 0.422 0.457 0.377 - 1T2028 OHS1 33 0.084 0.000 0.583 - 1T2028 OH2 34 0.348 0.457 0.583 - 1T2028 OHS4 35 0.257 0.000 0.377 - 1T2028 OH3 36 0.521 0.457 0.377 - 1T2028 MGO4 37 0.171 0.152 0.480 - 1T2028 FEO2 38 0.434 0.609 0.480 - 1T2028 FEO1 39 0.171 0.762 0.480 - 1T2028 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2028.itp b/package/ClayCode/data/data/UCS/TD21/T2028.itp deleted file mode 100644 index 43a7a279..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2028.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2028 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2028 OBO33 1 -1.186250 16.000000 - 2 ob 1 T2028 OB11 2 -1.055450 16.000000 - 3 ob 1 T2028 OB22 3 -1.055450 16.000000 - 4 obts 1 T2028 OBT44 4 -1.174250 16.000000 - 5 ob 1 T2028 OB23 5 -1.055450 16.000000 - 6 obts 1 T2028 OBT41 6 -1.174250 16.000000 - 7 ob 1 T2028 OB21 7 -1.055450 16.000000 - 8 obts 1 T2028 OBT34 8 -1.174250 16.000000 - 9 obts 1 T2028 OBT43 9 -1.174250 16.000000 - 10 ob 1 T2028 OB12 10 -1.055450 16.000000 - 11 st 1 T2028 ST3 11 2.100000 28.090000 - 12 st 1 T2028 ST1 12 2.100000 28.090000 - 13 st 1 T2028 ST2 13 2.100000 28.090000 - 14 at 1 T2028 AT4 14 1.575000 26.980000 - 15 obos 1 T2028 OBO77 15 -1.186250 16.000000 - 16 ob 1 T2028 OB55 16 -1.055450 16.000000 - 17 ob 1 T2028 OB66 17 -1.055450 16.000000 - 18 obos 1 T2028 OBO88 18 -1.186250 16.000000 - 19 ob 1 T2028 OB67 19 -1.055450 16.000000 - 20 ob 1 T2028 OB85 20 -1.055450 16.000000 - 21 ob 1 T2028 OB65 21 -1.055450 16.000000 - 22 ob 1 T2028 OB78 22 -1.055450 16.000000 - 23 ob 1 T2028 OB87 23 -1.055450 16.000000 - 24 ob 1 T2028 OB56 24 -1.055450 16.000000 - 25 st 1 T2028 ST7 25 2.100000 28.090000 - 26 st 1 T2028 ST5 26 2.100000 28.090000 - 27 st 1 T2028 ST6 27 2.100000 28.090000 - 28 st 1 T2028 ST8 28 2.100000 28.090000 - 29 ho 1 T2028 HO1 29 0.425000 1.008000 - 30 ho 1 T2028 HO2 30 0.425000 1.008000 - 31 ho 1 T2028 HO4 31 0.425000 1.008000 - 32 ho 1 T2028 HO3 32 0.425000 1.008000 - 33 ohs 1 T2028 OHS1 33 -1.086250 16.000000 - 34 oh 1 T2028 OH2 34 -0.955450 16.000000 - 35 ohs 1 T2028 OHS4 35 -1.086250 16.000000 - 36 oh 1 T2028 OH3 36 -0.955450 16.000000 - 37 mgo 1 T2028 MGO4 37 1.360000 24.310000 - 38 feo 1 T2028 FEO2 38 1.575000 55.850000 - 39 feo 1 T2028 FEO1 39 1.575000 55.850000 - 40 feo 1 T2028 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2029.gro b/package/ClayCode/data/data/UCS/TD21/T2029.gro deleted file mode 100644 index fcbb1909..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2029.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2029 - 40 - 1T2029 OB33 1 0.049 0.285 0.590 - 1T2029 OB11 2 0.312 0.742 0.590 - 1T2029 OB22 3 0.049 0.629 0.590 - 1T2029 OB44 4 0.312 0.172 0.590 - 1T2029 OB23 5 0.009 0.457 0.796 - 1T2029 OB41 6 0.272 0.000 0.796 - 1T2029 OB21 7 -0.127 0.686 0.814 - 1T2029 OB34 8 0.137 0.229 0.814 - 1T2029 OB43 9 0.401 0.229 0.814 - 1T2029 OB12 10 0.137 0.686 0.814 - 1T2029 ST3 11 0.017 0.301 0.753 - 1T2029 ST1 12 0.281 0.758 0.753 - 1T2029 ST2 13 0.017 0.613 0.753 - 1T2029 ST4 14 0.281 0.156 0.753 - 1T2029 OB77 15 0.292 0.285 0.370 - 1T2029 OB55 16 0.029 0.742 0.370 - 1T2029OBT66 17 0.292 0.629 0.370 - 1T2029OBT88 18 0.029 0.172 0.370 - 1T2029OBT67 19 0.333 0.457 0.164 - 1T2029OBT85 20 0.069 0.000 0.164 - 1T2029OBT65 21 0.468 0.686 0.146 - 1T2029OBT78 22 0.204 0.229 0.146 - 1T2029OBT87 23 -0.060 0.229 0.146 - 1T2029OBT56 24 0.204 0.686 0.146 - 1T2029 ST7 25 0.324 0.301 0.207 - 1T2029 ST5 26 0.060 0.758 0.207 - 1T2029 AT6 27 0.324 0.613 0.207 - 1T2029 AT8 28 0.060 0.156 0.207 - 1T2029 HO1 29 0.183 0.000 0.583 - 1T2029 HO2 30 0.447 0.457 0.583 - 1T2029 HO4 31 0.158 0.000 0.377 - 1T2029 HO3 32 0.422 0.457 0.377 - 1T2029 OH1 33 0.084 0.000 0.583 - 1T2029 OH2 34 0.348 0.457 0.583 - 1T2029 OH4 35 0.257 0.000 0.377 - 1T2029 OH3 36 0.521 0.457 0.377 - 1T2029 FEO4 37 0.171 0.152 0.480 - 1T2029 FEO2 38 0.434 0.609 0.480 - 1T2029 FEO1 39 0.171 0.762 0.480 - 1T2029 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2029.itp b/package/ClayCode/data/data/UCS/TD21/T2029.itp deleted file mode 100644 index f6bc8d7c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2029.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2029 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2029 OB33 1 -1.049983 16.000000 - 2 ob 1 T2029 OB11 2 -1.049983 16.000000 - 3 ob 1 T2029 OB22 3 -1.049983 16.000000 - 4 ob 1 T2029 OB44 4 -1.049983 16.000000 - 5 ob 1 T2029 OB23 5 -1.049983 16.000000 - 6 ob 1 T2029 OB41 6 -1.049983 16.000000 - 7 ob 1 T2029 OB21 7 -1.049983 16.000000 - 8 ob 1 T2029 OB34 8 -1.049983 16.000000 - 9 ob 1 T2029 OB43 9 -1.049983 16.000000 - 10 ob 1 T2029 OB12 10 -1.049983 16.000000 - 11 st 1 T2029 ST3 11 2.100000 28.090000 - 12 st 1 T2029 ST1 12 2.100000 28.090000 - 13 st 1 T2029 ST2 13 2.100000 28.090000 - 14 st 1 T2029 ST4 14 2.100000 28.090000 - 15 ob 1 T2029 OB77 15 -1.049983 16.000000 - 16 ob 1 T2029 OB55 16 -1.049983 16.000000 - 17 obts 1 T2029 OBT66 17 -1.168783 16.000000 - 18 obts 1 T2029 OBT88 18 -1.168783 16.000000 - 19 obts 1 T2029 OBT67 19 -1.168783 16.000000 - 20 obts 1 T2029 OBT85 20 -1.168783 16.000000 - 21 obts 1 T2029 OBT65 21 -1.168783 16.000000 - 22 obts 1 T2029 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2029 OBT87 23 -1.168783 16.000000 - 24 obts 1 T2029 OBT56 24 -1.168783 16.000000 - 25 st 1 T2029 ST7 25 2.100000 28.090000 - 26 st 1 T2029 ST5 26 2.100000 28.090000 - 27 at 1 T2029 AT6 27 1.575000 26.980000 - 28 at 1 T2029 AT8 28 1.575000 26.980000 - 29 ho 1 T2029 HO1 29 0.425000 1.008000 - 30 ho 1 T2029 HO2 30 0.425000 1.008000 - 31 ho 1 T2029 HO4 31 0.425000 1.008000 - 32 ho 1 T2029 HO3 32 0.425000 1.008000 - 33 oh 1 T2029 OH1 33 -0.949985 16.000000 - 34 oh 1 T2029 OH2 34 -0.949985 16.000000 - 35 oh 1 T2029 OH4 35 -0.949985 16.000000 - 36 oh 1 T2029 OH3 36 -0.949985 16.000000 - 37 feo 1 T2029 FEO4 37 1.575000 55.850000 - 38 feo 1 T2029 FEO2 38 1.575000 55.850000 - 39 feo 1 T2029 FEO1 39 1.575000 55.850000 - 40 feo 1 T2029 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2030.gro b/package/ClayCode/data/data/UCS/TD21/T2030.gro deleted file mode 100644 index 9c2b9608..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2030.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2030 - 40 - 1T2030 OB33 1 0.049 0.285 0.590 - 1T2030 OB11 2 0.312 0.742 0.590 - 1T2030OBT22 3 0.049 0.629 0.590 - 1T2030 OB44 4 0.312 0.172 0.590 - 1T2030OBT23 5 0.009 0.457 0.796 - 1T2030 OB41 6 0.272 0.000 0.796 - 1T2030OBT21 7 -0.127 0.686 0.814 - 1T2030 OB34 8 0.137 0.229 0.814 - 1T2030 OB43 9 0.401 0.229 0.814 - 1T2030OBT12 10 0.137 0.686 0.814 - 1T2030 ST3 11 0.017 0.301 0.753 - 1T2030 ST1 12 0.281 0.758 0.753 - 1T2030 FET2 13 0.017 0.613 0.753 - 1T2030 ST4 14 0.281 0.156 0.753 - 1T2030 OB77 15 0.292 0.285 0.370 - 1T2030 OB55 16 0.029 0.742 0.370 - 1T2030OBT66 17 0.292 0.629 0.370 - 1T2030 OB88 18 0.029 0.172 0.370 - 1T2030OBT67 19 0.333 0.457 0.164 - 1T2030 OB85 20 0.069 0.000 0.164 - 1T2030OBT65 21 0.468 0.686 0.146 - 1T2030 OB78 22 0.204 0.229 0.146 - 1T2030 OB87 23 -0.060 0.229 0.146 - 1T2030OBT56 24 0.204 0.686 0.146 - 1T2030 ST7 25 0.324 0.301 0.207 - 1T2030 ST5 26 0.060 0.758 0.207 - 1T2030 AT6 27 0.324 0.613 0.207 - 1T2030 ST8 28 0.060 0.156 0.207 - 1T2030 HO1 29 0.183 0.000 0.583 - 1T2030 HO2 30 0.447 0.457 0.583 - 1T2030 HO4 31 0.158 0.000 0.377 - 1T2030 HO3 32 0.422 0.457 0.377 - 1T2030 OH1 33 0.084 0.000 0.583 - 1T2030 OH2 34 0.348 0.457 0.583 - 1T2030 OH4 35 0.257 0.000 0.377 - 1T2030 OH3 36 0.521 0.457 0.377 - 1T2030 FEO4 37 0.171 0.152 0.480 - 1T2030 FEO2 38 0.434 0.609 0.480 - 1T2030 FEO1 39 0.171 0.762 0.480 - 1T2030 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2030.itp b/package/ClayCode/data/data/UCS/TD21/T2030.itp deleted file mode 100644 index f127836c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2030.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2030 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2030 OB33 1 -1.049983 16.000000 - 2 ob 1 T2030 OB11 2 -1.049983 16.000000 - 3 obts 1 T2030 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2030 OB44 4 -1.049983 16.000000 - 5 obts 1 T2030 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2030 OB41 6 -1.049983 16.000000 - 7 obts 1 T2030 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2030 OB34 8 -1.049983 16.000000 - 9 ob 1 T2030 OB43 9 -1.049983 16.000000 - 10 obts 1 T2030 OBT12 10 -1.168783 16.000000 - 11 st 1 T2030 ST3 11 2.100000 28.090000 - 12 st 1 T2030 ST1 12 2.100000 28.090000 - 13 fet 1 T2030 FET2 13 1.575000 55.850000 - 14 st 1 T2030 ST4 14 2.100000 28.090000 - 15 ob 1 T2030 OB77 15 -1.049983 16.000000 - 16 ob 1 T2030 OB55 16 -1.049983 16.000000 - 17 obts 1 T2030 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2030 OB88 18 -1.049983 16.000000 - 19 obts 1 T2030 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2030 OB85 20 -1.049983 16.000000 - 21 obts 1 T2030 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2030 OB78 22 -1.049983 16.000000 - 23 ob 1 T2030 OB87 23 -1.049983 16.000000 - 24 obts 1 T2030 OBT56 24 -1.168783 16.000000 - 25 st 1 T2030 ST7 25 2.100000 28.090000 - 26 st 1 T2030 ST5 26 2.100000 28.090000 - 27 at 1 T2030 AT6 27 1.575000 26.980000 - 28 st 1 T2030 ST8 28 2.100000 28.090000 - 29 ho 1 T2030 HO1 29 0.425000 1.008000 - 30 ho 1 T2030 HO2 30 0.425000 1.008000 - 31 ho 1 T2030 HO4 31 0.425000 1.008000 - 32 ho 1 T2030 HO3 32 0.425000 1.008000 - 33 oh 1 T2030 OH1 33 -0.949985 16.000000 - 34 oh 1 T2030 OH2 34 -0.949985 16.000000 - 35 oh 1 T2030 OH4 35 -0.949985 16.000000 - 36 oh 1 T2030 OH3 36 -0.949985 16.000000 - 37 feo 1 T2030 FEO4 37 1.575000 55.850000 - 38 feo 1 T2030 FEO2 38 1.575000 55.850000 - 39 feo 1 T2030 FEO1 39 1.575000 55.850000 - 40 feo 1 T2030 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2031.gro b/package/ClayCode/data/data/UCS/TD21/T2031.gro deleted file mode 100644 index be0f2788..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2031.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2031 - 40 - 1T2031 OB33 1 0.049 0.285 0.590 - 1T2031 OB11 2 0.312 0.742 0.590 - 1T2031 OB22 3 0.049 0.629 0.590 - 1T2031OBT44 4 0.312 0.172 0.590 - 1T2031 OB23 5 0.009 0.457 0.796 - 1T2031OBT41 6 0.272 0.000 0.796 - 1T2031 OB21 7 -0.127 0.686 0.814 - 1T2031OBT34 8 0.137 0.229 0.814 - 1T2031OBT43 9 0.401 0.229 0.814 - 1T2031 OB12 10 0.137 0.686 0.814 - 1T2031 ST3 11 0.017 0.301 0.753 - 1T2031 ST1 12 0.281 0.758 0.753 - 1T2031 ST2 13 0.017 0.613 0.753 - 1T2031 FET4 14 0.281 0.156 0.753 - 1T2031 OB77 15 0.292 0.285 0.370 - 1T2031 OB55 16 0.029 0.742 0.370 - 1T2031OBT66 17 0.292 0.629 0.370 - 1T2031 OB88 18 0.029 0.172 0.370 - 1T2031OBT67 19 0.333 0.457 0.164 - 1T2031 OB85 20 0.069 0.000 0.164 - 1T2031OBT65 21 0.468 0.686 0.146 - 1T2031 OB78 22 0.204 0.229 0.146 - 1T2031 OB87 23 -0.060 0.229 0.146 - 1T2031OBT56 24 0.204 0.686 0.146 - 1T2031 ST7 25 0.324 0.301 0.207 - 1T2031 ST5 26 0.060 0.758 0.207 - 1T2031 AT6 27 0.324 0.613 0.207 - 1T2031 ST8 28 0.060 0.156 0.207 - 1T2031 HO1 29 0.183 0.000 0.583 - 1T2031 HO2 30 0.447 0.457 0.583 - 1T2031 HO4 31 0.158 0.000 0.377 - 1T2031 HO3 32 0.422 0.457 0.377 - 1T2031 OH1 33 0.084 0.000 0.583 - 1T2031 OH2 34 0.348 0.457 0.583 - 1T2031 OH4 35 0.257 0.000 0.377 - 1T2031 OH3 36 0.521 0.457 0.377 - 1T2031 FEO4 37 0.171 0.152 0.480 - 1T2031 FEO2 38 0.434 0.609 0.480 - 1T2031 FEO1 39 0.171 0.762 0.480 - 1T2031 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2031.itp b/package/ClayCode/data/data/UCS/TD21/T2031.itp deleted file mode 100644 index fd47843c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2031.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2031 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2031 OB33 1 -1.049983 16.000000 - 2 ob 1 T2031 OB11 2 -1.049983 16.000000 - 3 ob 1 T2031 OB22 3 -1.049983 16.000000 - 4 obts 1 T2031 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2031 OB23 5 -1.049983 16.000000 - 6 obts 1 T2031 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2031 OB21 7 -1.049983 16.000000 - 8 obts 1 T2031 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2031 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2031 OB12 10 -1.049983 16.000000 - 11 st 1 T2031 ST3 11 2.100000 28.090000 - 12 st 1 T2031 ST1 12 2.100000 28.090000 - 13 st 1 T2031 ST2 13 2.100000 28.090000 - 14 fet 1 T2031 FET4 14 1.575000 55.850000 - 15 ob 1 T2031 OB77 15 -1.049983 16.000000 - 16 ob 1 T2031 OB55 16 -1.049983 16.000000 - 17 obts 1 T2031 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2031 OB88 18 -1.049983 16.000000 - 19 obts 1 T2031 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2031 OB85 20 -1.049983 16.000000 - 21 obts 1 T2031 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2031 OB78 22 -1.049983 16.000000 - 23 ob 1 T2031 OB87 23 -1.049983 16.000000 - 24 obts 1 T2031 OBT56 24 -1.168783 16.000000 - 25 st 1 T2031 ST7 25 2.100000 28.090000 - 26 st 1 T2031 ST5 26 2.100000 28.090000 - 27 at 1 T2031 AT6 27 1.575000 26.980000 - 28 st 1 T2031 ST8 28 2.100000 28.090000 - 29 ho 1 T2031 HO1 29 0.425000 1.008000 - 30 ho 1 T2031 HO2 30 0.425000 1.008000 - 31 ho 1 T2031 HO4 31 0.425000 1.008000 - 32 ho 1 T2031 HO3 32 0.425000 1.008000 - 33 oh 1 T2031 OH1 33 -0.949985 16.000000 - 34 oh 1 T2031 OH2 34 -0.949985 16.000000 - 35 oh 1 T2031 OH4 35 -0.949985 16.000000 - 36 oh 1 T2031 OH3 36 -0.949985 16.000000 - 37 feo 1 T2031 FEO4 37 1.575000 55.850000 - 38 feo 1 T2031 FEO2 38 1.575000 55.850000 - 39 feo 1 T2031 FEO1 39 1.575000 55.850000 - 40 feo 1 T2031 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2032.gro b/package/ClayCode/data/data/UCS/TD21/T2032.gro deleted file mode 100644 index 502cf3e5..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2032.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2032 - 40 - 1T2032 OB33 1 0.049 0.285 0.590 - 1T2032 OB11 2 0.312 0.742 0.590 - 1T2032 OB22 3 0.049 0.629 0.590 - 1T2032 OB44 4 0.312 0.172 0.590 - 1T2032 OB23 5 0.009 0.457 0.796 - 1T2032 OB41 6 0.272 0.000 0.796 - 1T2032 OB21 7 -0.127 0.686 0.814 - 1T2032 OB34 8 0.137 0.229 0.814 - 1T2032 OB43 9 0.401 0.229 0.814 - 1T2032 OB12 10 0.137 0.686 0.814 - 1T2032 ST3 11 0.017 0.301 0.753 - 1T2032 ST1 12 0.281 0.758 0.753 - 1T2032 ST2 13 0.017 0.613 0.753 - 1T2032 ST4 14 0.281 0.156 0.753 - 1T2032 OB77 15 0.292 0.285 0.370 - 1T2032 OB55 16 0.029 0.742 0.370 - 1T2032OBT66 17 0.292 0.629 0.370 - 1T2032OBT88 18 0.029 0.172 0.370 - 1T2032OBT67 19 0.333 0.457 0.164 - 1T2032OBT85 20 0.069 0.000 0.164 - 1T2032OBT65 21 0.468 0.686 0.146 - 1T2032OBT78 22 0.204 0.229 0.146 - 1T2032OBT87 23 -0.060 0.229 0.146 - 1T2032OBT56 24 0.204 0.686 0.146 - 1T2032 ST7 25 0.324 0.301 0.207 - 1T2032 ST5 26 0.060 0.758 0.207 - 1T2032 AT6 27 0.324 0.613 0.207 - 1T2032 FET8 28 0.060 0.156 0.207 - 1T2032 HO1 29 0.183 0.000 0.583 - 1T2032 HO2 30 0.447 0.457 0.583 - 1T2032 HO4 31 0.158 0.000 0.377 - 1T2032 HO3 32 0.422 0.457 0.377 - 1T2032 OH1 33 0.084 0.000 0.583 - 1T2032 OH2 34 0.348 0.457 0.583 - 1T2032 OH4 35 0.257 0.000 0.377 - 1T2032 OH3 36 0.521 0.457 0.377 - 1T2032 FEO4 37 0.171 0.152 0.480 - 1T2032 FEO2 38 0.434 0.609 0.480 - 1T2032 FEO1 39 0.171 0.762 0.480 - 1T2032 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2032.itp b/package/ClayCode/data/data/UCS/TD21/T2032.itp deleted file mode 100644 index 01492737..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2032.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2032 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2032 OB33 1 -1.049983 16.000000 - 2 ob 1 T2032 OB11 2 -1.049983 16.000000 - 3 ob 1 T2032 OB22 3 -1.049983 16.000000 - 4 ob 1 T2032 OB44 4 -1.049983 16.000000 - 5 ob 1 T2032 OB23 5 -1.049983 16.000000 - 6 ob 1 T2032 OB41 6 -1.049983 16.000000 - 7 ob 1 T2032 OB21 7 -1.049983 16.000000 - 8 ob 1 T2032 OB34 8 -1.049983 16.000000 - 9 ob 1 T2032 OB43 9 -1.049983 16.000000 - 10 ob 1 T2032 OB12 10 -1.049983 16.000000 - 11 st 1 T2032 ST3 11 2.100000 28.090000 - 12 st 1 T2032 ST1 12 2.100000 28.090000 - 13 st 1 T2032 ST2 13 2.100000 28.090000 - 14 st 1 T2032 ST4 14 2.100000 28.090000 - 15 ob 1 T2032 OB77 15 -1.049983 16.000000 - 16 ob 1 T2032 OB55 16 -1.049983 16.000000 - 17 obts 1 T2032 OBT66 17 -1.168783 16.000000 - 18 obts 1 T2032 OBT88 18 -1.168783 16.000000 - 19 obts 1 T2032 OBT67 19 -1.168783 16.000000 - 20 obts 1 T2032 OBT85 20 -1.168783 16.000000 - 21 obts 1 T2032 OBT65 21 -1.168783 16.000000 - 22 obts 1 T2032 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2032 OBT87 23 -1.168783 16.000000 - 24 obts 1 T2032 OBT56 24 -1.168783 16.000000 - 25 st 1 T2032 ST7 25 2.100000 28.090000 - 26 st 1 T2032 ST5 26 2.100000 28.090000 - 27 at 1 T2032 AT6 27 1.575000 26.980000 - 28 fet 1 T2032 FET8 28 1.575000 55.850000 - 29 ho 1 T2032 HO1 29 0.425000 1.008000 - 30 ho 1 T2032 HO2 30 0.425000 1.008000 - 31 ho 1 T2032 HO4 31 0.425000 1.008000 - 32 ho 1 T2032 HO3 32 0.425000 1.008000 - 33 oh 1 T2032 OH1 33 -0.949985 16.000000 - 34 oh 1 T2032 OH2 34 -0.949985 16.000000 - 35 oh 1 T2032 OH4 35 -0.949985 16.000000 - 36 oh 1 T2032 OH3 36 -0.949985 16.000000 - 37 feo 1 T2032 FEO4 37 1.575000 55.850000 - 38 feo 1 T2032 FEO2 38 1.575000 55.850000 - 39 feo 1 T2032 FEO1 39 1.575000 55.850000 - 40 feo 1 T2032 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2033.gro b/package/ClayCode/data/data/UCS/TD21/T2033.gro deleted file mode 100644 index b7538ab5..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2033.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2033 - 40 - 1T2033 OB33 1 0.049 0.285 0.590 - 1T2033 OB11 2 0.312 0.742 0.590 - 1T2033 OB22 3 0.049 0.629 0.590 - 1T2033 OB44 4 0.312 0.172 0.590 - 1T2033 OB23 5 0.009 0.457 0.796 - 1T2033 OB41 6 0.272 0.000 0.796 - 1T2033 OB21 7 -0.127 0.686 0.814 - 1T2033 OB34 8 0.137 0.229 0.814 - 1T2033 OB43 9 0.401 0.229 0.814 - 1T2033 OB12 10 0.137 0.686 0.814 - 1T2033 ST3 11 0.017 0.301 0.753 - 1T2033 ST1 12 0.281 0.758 0.753 - 1T2033 ST2 13 0.017 0.613 0.753 - 1T2033 ST4 14 0.281 0.156 0.753 - 1T2033 OB77 15 0.292 0.285 0.370 - 1T2033 OB55 16 0.029 0.742 0.370 - 1T2033OBT66 17 0.292 0.629 0.370 - 1T2033 OB88 18 0.029 0.172 0.370 - 1T2033OBT67 19 0.333 0.457 0.164 - 1T2033 OB85 20 0.069 0.000 0.164 - 1T2033OBT65 21 0.468 0.686 0.146 - 1T2033 OB78 22 0.204 0.229 0.146 - 1T2033 OB87 23 -0.060 0.229 0.146 - 1T2033OBT56 24 0.204 0.686 0.146 - 1T2033 ST7 25 0.324 0.301 0.207 - 1T2033 ST5 26 0.060 0.758 0.207 - 1T2033 AT6 27 0.324 0.613 0.207 - 1T2033 ST8 28 0.060 0.156 0.207 - 1T2033 HO1 29 0.183 0.000 0.583 - 1T2033 HO2 30 0.447 0.457 0.583 - 1T2033 HO4 31 0.158 0.000 0.377 - 1T2033 HO3 32 0.422 0.457 0.377 - 1T2033 OH1 33 0.084 0.000 0.583 - 1T2033 OH2 34 0.348 0.457 0.583 - 1T2033 OH4 35 0.257 0.000 0.377 - 1T2033 OH3 36 0.521 0.457 0.377 - 1T2033 AO4 37 0.171 0.152 0.480 - 1T2033 FEO2 38 0.434 0.609 0.480 - 1T2033 FEO1 39 0.171 0.762 0.480 - 1T2033 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2033.itp b/package/ClayCode/data/data/UCS/TD21/T2033.itp deleted file mode 100644 index 7b415864..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2033.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2033 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2033 OB33 1 -1.049992 16.000000 - 2 ob 1 T2033 OB11 2 -1.049992 16.000000 - 3 ob 1 T2033 OB22 3 -1.049992 16.000000 - 4 ob 1 T2033 OB44 4 -1.049992 16.000000 - 5 ob 1 T2033 OB23 5 -1.049992 16.000000 - 6 ob 1 T2033 OB41 6 -1.049992 16.000000 - 7 ob 1 T2033 OB21 7 -1.049992 16.000000 - 8 ob 1 T2033 OB34 8 -1.049992 16.000000 - 9 ob 1 T2033 OB43 9 -1.049992 16.000000 - 10 ob 1 T2033 OB12 10 -1.049992 16.000000 - 11 st 1 T2033 ST3 11 2.100000 28.090000 - 12 st 1 T2033 ST1 12 2.100000 28.090000 - 13 st 1 T2033 ST2 13 2.100000 28.090000 - 14 st 1 T2033 ST4 14 2.100000 28.090000 - 15 ob 1 T2033 OB77 15 -1.049992 16.000000 - 16 ob 1 T2033 OB55 16 -1.049992 16.000000 - 17 obts 1 T2033 OBT66 17 -1.168792 16.000000 - 18 ob 1 T2033 OB88 18 -1.049992 16.000000 - 19 obts 1 T2033 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2033 OB85 20 -1.049992 16.000000 - 21 obts 1 T2033 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2033 OB78 22 -1.049992 16.000000 - 23 ob 1 T2033 OB87 23 -1.049992 16.000000 - 24 obts 1 T2033 OBT56 24 -1.168792 16.000000 - 25 st 1 T2033 ST7 25 2.100000 28.090000 - 26 st 1 T2033 ST5 26 2.100000 28.090000 - 27 at 1 T2033 AT6 27 1.575000 26.980000 - 28 st 1 T2033 ST8 28 2.100000 28.090000 - 29 ho 1 T2033 HO1 29 0.425000 1.008000 - 30 ho 1 T2033 HO2 30 0.425000 1.008000 - 31 ho 1 T2033 HO4 31 0.425000 1.008000 - 32 ho 1 T2033 HO3 32 0.425000 1.008000 - 33 oh 1 T2033 OH1 33 -0.949990 16.000000 - 34 oh 1 T2033 OH2 34 -0.949990 16.000000 - 35 oh 1 T2033 OH4 35 -0.949990 16.000000 - 36 oh 1 T2033 OH3 36 -0.949990 16.000000 - 37 ao 1 T2033 AO4 37 1.575000 26.980000 - 38 feo 1 T2033 FEO2 38 1.575000 55.850000 - 39 feo 1 T2033 FEO1 39 1.575000 55.850000 - 40 feo 1 T2033 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2034.gro b/package/ClayCode/data/data/UCS/TD21/T2034.gro deleted file mode 100644 index 6ce8a896..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2034.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2034 - 40 - 1T2034OBO33 1 0.049 0.285 0.590 - 1T2034 OB11 2 0.312 0.742 0.590 - 1T2034 OB22 3 0.049 0.629 0.590 - 1T2034OBO44 4 0.312 0.172 0.590 - 1T2034 OB23 5 0.009 0.457 0.796 - 1T2034 OB41 6 0.272 0.000 0.796 - 1T2034 OB21 7 -0.127 0.686 0.814 - 1T2034 OB34 8 0.137 0.229 0.814 - 1T2034 OB43 9 0.401 0.229 0.814 - 1T2034 OB12 10 0.137 0.686 0.814 - 1T2034 ST3 11 0.017 0.301 0.753 - 1T2034 ST1 12 0.281 0.758 0.753 - 1T2034 ST2 13 0.017 0.613 0.753 - 1T2034 ST4 14 0.281 0.156 0.753 - 1T2034OBO77 15 0.292 0.285 0.370 - 1T2034 OB55 16 0.029 0.742 0.370 - 1T2034OBT66 17 0.292 0.629 0.370 - 1T2034OBO88 18 0.029 0.172 0.370 - 1T2034OBT67 19 0.333 0.457 0.164 - 1T2034 OB85 20 0.069 0.000 0.164 - 1T2034OBT65 21 0.468 0.686 0.146 - 1T2034 OB78 22 0.204 0.229 0.146 - 1T2034 OB87 23 -0.060 0.229 0.146 - 1T2034OBT56 24 0.204 0.686 0.146 - 1T2034 ST7 25 0.324 0.301 0.207 - 1T2034 ST5 26 0.060 0.758 0.207 - 1T2034 AT6 27 0.324 0.613 0.207 - 1T2034 ST8 28 0.060 0.156 0.207 - 1T2034 HO1 29 0.183 0.000 0.583 - 1T2034 HO2 30 0.447 0.457 0.583 - 1T2034 HO4 31 0.158 0.000 0.377 - 1T2034 HO3 32 0.422 0.457 0.377 - 1T2034 OHS1 33 0.084 0.000 0.583 - 1T2034 OH2 34 0.348 0.457 0.583 - 1T2034 OHS4 35 0.257 0.000 0.377 - 1T2034 OH3 36 0.521 0.457 0.377 - 1T2034 FE24 37 0.171 0.152 0.480 - 1T2034 FEO2 38 0.434 0.609 0.480 - 1T2034 FEO1 39 0.171 0.762 0.480 - 1T2034 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2034.itp b/package/ClayCode/data/data/UCS/TD21/T2034.itp deleted file mode 100644 index af31a210..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2034.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2034 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2034 OBO33 1 -1.180800 16.000000 - 2 ob 1 T2034 OB11 2 -1.050000 16.000000 - 3 ob 1 T2034 OB22 3 -1.050000 16.000000 - 4 obos 1 T2034 OBO44 4 -1.180800 16.000000 - 5 ob 1 T2034 OB23 5 -1.050000 16.000000 - 6 ob 1 T2034 OB41 6 -1.050000 16.000000 - 7 ob 1 T2034 OB21 7 -1.050000 16.000000 - 8 ob 1 T2034 OB34 8 -1.050000 16.000000 - 9 ob 1 T2034 OB43 9 -1.050000 16.000000 - 10 ob 1 T2034 OB12 10 -1.050000 16.000000 - 11 st 1 T2034 ST3 11 2.100000 28.090000 - 12 st 1 T2034 ST1 12 2.100000 28.090000 - 13 st 1 T2034 ST2 13 2.100000 28.090000 - 14 st 1 T2034 ST4 14 2.100000 28.090000 - 15 obos 1 T2034 OBO77 15 -1.180800 16.000000 - 16 ob 1 T2034 OB55 16 -1.050000 16.000000 - 17 obts 1 T2034 OBT66 17 -1.168800 16.000000 - 18 obos 1 T2034 OBO88 18 -1.180800 16.000000 - 19 obts 1 T2034 OBT67 19 -1.168800 16.000000 - 20 ob 1 T2034 OB85 20 -1.050000 16.000000 - 21 obts 1 T2034 OBT65 21 -1.168800 16.000000 - 22 ob 1 T2034 OB78 22 -1.050000 16.000000 - 23 ob 1 T2034 OB87 23 -1.050000 16.000000 - 24 obts 1 T2034 OBT56 24 -1.168800 16.000000 - 25 st 1 T2034 ST7 25 2.100000 28.090000 - 26 st 1 T2034 ST5 26 2.100000 28.090000 - 27 at 1 T2034 AT6 27 1.575000 26.980000 - 28 st 1 T2034 ST8 28 2.100000 28.090000 - 29 ho 1 T2034 HO1 29 0.425000 1.008000 - 30 ho 1 T2034 HO2 30 0.425000 1.008000 - 31 ho 1 T2034 HO4 31 0.425000 1.008000 - 32 ho 1 T2034 HO3 32 0.425000 1.008000 - 33 ohs 1 T2034 OHS1 33 -1.080800 16.000000 - 34 oh 1 T2034 OH2 34 -0.950000 16.000000 - 35 ohs 1 T2034 OHS4 35 -1.080800 16.000000 - 36 oh 1 T2034 OH3 36 -0.950000 16.000000 - 37 fe2 1 T2034 FE24 37 1.360000 55.850000 - 38 feo 1 T2034 FEO2 38 1.575000 55.850000 - 39 feo 1 T2034 FEO1 39 1.575000 55.850000 - 40 feo 1 T2034 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2035.gro b/package/ClayCode/data/data/UCS/TD21/T2035.gro deleted file mode 100644 index 16b555b6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2035.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2035 - 40 - 1T2035OBO33 1 0.049 0.285 0.590 - 1T2035 OB11 2 0.312 0.742 0.590 - 1T2035 OB22 3 0.049 0.629 0.590 - 1T2035OBO44 4 0.312 0.172 0.590 - 1T2035 OB23 5 0.009 0.457 0.796 - 1T2035 OB41 6 0.272 0.000 0.796 - 1T2035 OB21 7 -0.127 0.686 0.814 - 1T2035 OB34 8 0.137 0.229 0.814 - 1T2035 OB43 9 0.401 0.229 0.814 - 1T2035 OB12 10 0.137 0.686 0.814 - 1T2035 ST3 11 0.017 0.301 0.753 - 1T2035 ST1 12 0.281 0.758 0.753 - 1T2035 ST2 13 0.017 0.613 0.753 - 1T2035 ST4 14 0.281 0.156 0.753 - 1T2035OBO77 15 0.292 0.285 0.370 - 1T2035 OB55 16 0.029 0.742 0.370 - 1T2035OBT66 17 0.292 0.629 0.370 - 1T2035OBO88 18 0.029 0.172 0.370 - 1T2035OBT67 19 0.333 0.457 0.164 - 1T2035 OB85 20 0.069 0.000 0.164 - 1T2035OBT65 21 0.468 0.686 0.146 - 1T2035 OB78 22 0.204 0.229 0.146 - 1T2035 OB87 23 -0.060 0.229 0.146 - 1T2035OBT56 24 0.204 0.686 0.146 - 1T2035 ST7 25 0.324 0.301 0.207 - 1T2035 ST5 26 0.060 0.758 0.207 - 1T2035 AT6 27 0.324 0.613 0.207 - 1T2035 ST8 28 0.060 0.156 0.207 - 1T2035 HO1 29 0.183 0.000 0.583 - 1T2035 HO2 30 0.447 0.457 0.583 - 1T2035 HO4 31 0.158 0.000 0.377 - 1T2035 HO3 32 0.422 0.457 0.377 - 1T2035 OHS1 33 0.084 0.000 0.583 - 1T2035 OH2 34 0.348 0.457 0.583 - 1T2035 OHS4 35 0.257 0.000 0.377 - 1T2035 OH3 36 0.521 0.457 0.377 - 1T2035 MGO4 37 0.171 0.152 0.480 - 1T2035 FEO2 38 0.434 0.609 0.480 - 1T2035 FEO1 39 0.171 0.762 0.480 - 1T2035 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2035.itp b/package/ClayCode/data/data/UCS/TD21/T2035.itp deleted file mode 100644 index 6a011238..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2035.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2035 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2035 OBO33 1 -1.180800 16.000000 - 2 ob 1 T2035 OB11 2 -1.050000 16.000000 - 3 ob 1 T2035 OB22 3 -1.050000 16.000000 - 4 obos 1 T2035 OBO44 4 -1.180800 16.000000 - 5 ob 1 T2035 OB23 5 -1.050000 16.000000 - 6 ob 1 T2035 OB41 6 -1.050000 16.000000 - 7 ob 1 T2035 OB21 7 -1.050000 16.000000 - 8 ob 1 T2035 OB34 8 -1.050000 16.000000 - 9 ob 1 T2035 OB43 9 -1.050000 16.000000 - 10 ob 1 T2035 OB12 10 -1.050000 16.000000 - 11 st 1 T2035 ST3 11 2.100000 28.090000 - 12 st 1 T2035 ST1 12 2.100000 28.090000 - 13 st 1 T2035 ST2 13 2.100000 28.090000 - 14 st 1 T2035 ST4 14 2.100000 28.090000 - 15 obos 1 T2035 OBO77 15 -1.180800 16.000000 - 16 ob 1 T2035 OB55 16 -1.050000 16.000000 - 17 obts 1 T2035 OBT66 17 -1.168800 16.000000 - 18 obos 1 T2035 OBO88 18 -1.180800 16.000000 - 19 obts 1 T2035 OBT67 19 -1.168800 16.000000 - 20 ob 1 T2035 OB85 20 -1.050000 16.000000 - 21 obts 1 T2035 OBT65 21 -1.168800 16.000000 - 22 ob 1 T2035 OB78 22 -1.050000 16.000000 - 23 ob 1 T2035 OB87 23 -1.050000 16.000000 - 24 obts 1 T2035 OBT56 24 -1.168800 16.000000 - 25 st 1 T2035 ST7 25 2.100000 28.090000 - 26 st 1 T2035 ST5 26 2.100000 28.090000 - 27 at 1 T2035 AT6 27 1.575000 26.980000 - 28 st 1 T2035 ST8 28 2.100000 28.090000 - 29 ho 1 T2035 HO1 29 0.425000 1.008000 - 30 ho 1 T2035 HO2 30 0.425000 1.008000 - 31 ho 1 T2035 HO4 31 0.425000 1.008000 - 32 ho 1 T2035 HO3 32 0.425000 1.008000 - 33 ohs 1 T2035 OHS1 33 -1.080800 16.000000 - 34 oh 1 T2035 OH2 34 -0.950000 16.000000 - 35 ohs 1 T2035 OHS4 35 -1.080800 16.000000 - 36 oh 1 T2035 OH3 36 -0.950000 16.000000 - 37 mgo 1 T2035 MGO4 37 1.360000 24.310000 - 38 feo 1 T2035 FEO2 38 1.575000 55.850000 - 39 feo 1 T2035 FEO1 39 1.575000 55.850000 - 40 feo 1 T2035 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2036.gro b/package/ClayCode/data/data/UCS/TD21/T2036.gro deleted file mode 100644 index 34ceb7ec..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2036.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2036 - 40 - 1T2036 OB33 1 0.049 0.285 0.590 - 1T2036 OB11 2 0.312 0.742 0.590 - 1T2036OBT22 3 0.049 0.629 0.590 - 1T2036 OB44 4 0.312 0.172 0.590 - 1T2036OBT23 5 0.009 0.457 0.796 - 1T2036 OB41 6 0.272 0.000 0.796 - 1T2036OBT21 7 -0.127 0.686 0.814 - 1T2036 OB34 8 0.137 0.229 0.814 - 1T2036 OB43 9 0.401 0.229 0.814 - 1T2036OBT12 10 0.137 0.686 0.814 - 1T2036 ST3 11 0.017 0.301 0.753 - 1T2036 ST1 12 0.281 0.758 0.753 - 1T2036 FET2 13 0.017 0.613 0.753 - 1T2036 ST4 14 0.281 0.156 0.753 - 1T2036 OB77 15 0.292 0.285 0.370 - 1T2036 OB55 16 0.029 0.742 0.370 - 1T2036 OB66 17 0.292 0.629 0.370 - 1T2036OBT88 18 0.029 0.172 0.370 - 1T2036 OB67 19 0.333 0.457 0.164 - 1T2036OBT85 20 0.069 0.000 0.164 - 1T2036 OB65 21 0.468 0.686 0.146 - 1T2036OBT78 22 0.204 0.229 0.146 - 1T2036OBT87 23 -0.060 0.229 0.146 - 1T2036 OB56 24 0.204 0.686 0.146 - 1T2036 ST7 25 0.324 0.301 0.207 - 1T2036 ST5 26 0.060 0.758 0.207 - 1T2036 ST6 27 0.324 0.613 0.207 - 1T2036 AT8 28 0.060 0.156 0.207 - 1T2036 HO1 29 0.183 0.000 0.583 - 1T2036 HO2 30 0.447 0.457 0.583 - 1T2036 HO4 31 0.158 0.000 0.377 - 1T2036 HO3 32 0.422 0.457 0.377 - 1T2036 OH1 33 0.084 0.000 0.583 - 1T2036 OH2 34 0.348 0.457 0.583 - 1T2036 OH4 35 0.257 0.000 0.377 - 1T2036 OH3 36 0.521 0.457 0.377 - 1T2036 FEO4 37 0.171 0.152 0.480 - 1T2036 FEO2 38 0.434 0.609 0.480 - 1T2036 FEO1 39 0.171 0.762 0.480 - 1T2036 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2036.itp b/package/ClayCode/data/data/UCS/TD21/T2036.itp deleted file mode 100644 index 52c5a663..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2036.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2036 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2036 OB33 1 -1.049983 16.000000 - 2 ob 1 T2036 OB11 2 -1.049983 16.000000 - 3 obts 1 T2036 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2036 OB44 4 -1.049983 16.000000 - 5 obts 1 T2036 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2036 OB41 6 -1.049983 16.000000 - 7 obts 1 T2036 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2036 OB34 8 -1.049983 16.000000 - 9 ob 1 T2036 OB43 9 -1.049983 16.000000 - 10 obts 1 T2036 OBT12 10 -1.168783 16.000000 - 11 st 1 T2036 ST3 11 2.100000 28.090000 - 12 st 1 T2036 ST1 12 2.100000 28.090000 - 13 fet 1 T2036 FET2 13 1.575000 55.850000 - 14 st 1 T2036 ST4 14 2.100000 28.090000 - 15 ob 1 T2036 OB77 15 -1.049983 16.000000 - 16 ob 1 T2036 OB55 16 -1.049983 16.000000 - 17 ob 1 T2036 OB66 17 -1.049983 16.000000 - 18 obts 1 T2036 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2036 OB67 19 -1.049983 16.000000 - 20 obts 1 T2036 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2036 OB65 21 -1.049983 16.000000 - 22 obts 1 T2036 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2036 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2036 OB56 24 -1.049983 16.000000 - 25 st 1 T2036 ST7 25 2.100000 28.090000 - 26 st 1 T2036 ST5 26 2.100000 28.090000 - 27 st 1 T2036 ST6 27 2.100000 28.090000 - 28 at 1 T2036 AT8 28 1.575000 26.980000 - 29 ho 1 T2036 HO1 29 0.425000 1.008000 - 30 ho 1 T2036 HO2 30 0.425000 1.008000 - 31 ho 1 T2036 HO4 31 0.425000 1.008000 - 32 ho 1 T2036 HO3 32 0.425000 1.008000 - 33 oh 1 T2036 OH1 33 -0.949985 16.000000 - 34 oh 1 T2036 OH2 34 -0.949985 16.000000 - 35 oh 1 T2036 OH4 35 -0.949985 16.000000 - 36 oh 1 T2036 OH3 36 -0.949985 16.000000 - 37 feo 1 T2036 FEO4 37 1.575000 55.850000 - 38 feo 1 T2036 FEO2 38 1.575000 55.850000 - 39 feo 1 T2036 FEO1 39 1.575000 55.850000 - 40 feo 1 T2036 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2037.gro b/package/ClayCode/data/data/UCS/TD21/T2037.gro deleted file mode 100644 index cf500623..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2037.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2037 - 40 - 1T2037 OB33 1 0.049 0.285 0.590 - 1T2037 OB11 2 0.312 0.742 0.590 - 1T2037 OB22 3 0.049 0.629 0.590 - 1T2037OBT44 4 0.312 0.172 0.590 - 1T2037 OB23 5 0.009 0.457 0.796 - 1T2037OBT41 6 0.272 0.000 0.796 - 1T2037 OB21 7 -0.127 0.686 0.814 - 1T2037OBT34 8 0.137 0.229 0.814 - 1T2037OBT43 9 0.401 0.229 0.814 - 1T2037 OB12 10 0.137 0.686 0.814 - 1T2037 ST3 11 0.017 0.301 0.753 - 1T2037 ST1 12 0.281 0.758 0.753 - 1T2037 ST2 13 0.017 0.613 0.753 - 1T2037 FET4 14 0.281 0.156 0.753 - 1T2037 OB77 15 0.292 0.285 0.370 - 1T2037 OB55 16 0.029 0.742 0.370 - 1T2037 OB66 17 0.292 0.629 0.370 - 1T2037OBT88 18 0.029 0.172 0.370 - 1T2037 OB67 19 0.333 0.457 0.164 - 1T2037OBT85 20 0.069 0.000 0.164 - 1T2037 OB65 21 0.468 0.686 0.146 - 1T2037OBT78 22 0.204 0.229 0.146 - 1T2037OBT87 23 -0.060 0.229 0.146 - 1T2037 OB56 24 0.204 0.686 0.146 - 1T2037 ST7 25 0.324 0.301 0.207 - 1T2037 ST5 26 0.060 0.758 0.207 - 1T2037 ST6 27 0.324 0.613 0.207 - 1T2037 AT8 28 0.060 0.156 0.207 - 1T2037 HO1 29 0.183 0.000 0.583 - 1T2037 HO2 30 0.447 0.457 0.583 - 1T2037 HO4 31 0.158 0.000 0.377 - 1T2037 HO3 32 0.422 0.457 0.377 - 1T2037 OH1 33 0.084 0.000 0.583 - 1T2037 OH2 34 0.348 0.457 0.583 - 1T2037 OH4 35 0.257 0.000 0.377 - 1T2037 OH3 36 0.521 0.457 0.377 - 1T2037 FEO4 37 0.171 0.152 0.480 - 1T2037 FEO2 38 0.434 0.609 0.480 - 1T2037 FEO1 39 0.171 0.762 0.480 - 1T2037 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2037.itp b/package/ClayCode/data/data/UCS/TD21/T2037.itp deleted file mode 100644 index 816c7bf1..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2037.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2037 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2037 OB33 1 -1.049983 16.000000 - 2 ob 1 T2037 OB11 2 -1.049983 16.000000 - 3 ob 1 T2037 OB22 3 -1.049983 16.000000 - 4 obts 1 T2037 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2037 OB23 5 -1.049983 16.000000 - 6 obts 1 T2037 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2037 OB21 7 -1.049983 16.000000 - 8 obts 1 T2037 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2037 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2037 OB12 10 -1.049983 16.000000 - 11 st 1 T2037 ST3 11 2.100000 28.090000 - 12 st 1 T2037 ST1 12 2.100000 28.090000 - 13 st 1 T2037 ST2 13 2.100000 28.090000 - 14 fet 1 T2037 FET4 14 1.575000 55.850000 - 15 ob 1 T2037 OB77 15 -1.049983 16.000000 - 16 ob 1 T2037 OB55 16 -1.049983 16.000000 - 17 ob 1 T2037 OB66 17 -1.049983 16.000000 - 18 obts 1 T2037 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2037 OB67 19 -1.049983 16.000000 - 20 obts 1 T2037 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2037 OB65 21 -1.049983 16.000000 - 22 obts 1 T2037 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2037 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2037 OB56 24 -1.049983 16.000000 - 25 st 1 T2037 ST7 25 2.100000 28.090000 - 26 st 1 T2037 ST5 26 2.100000 28.090000 - 27 st 1 T2037 ST6 27 2.100000 28.090000 - 28 at 1 T2037 AT8 28 1.575000 26.980000 - 29 ho 1 T2037 HO1 29 0.425000 1.008000 - 30 ho 1 T2037 HO2 30 0.425000 1.008000 - 31 ho 1 T2037 HO4 31 0.425000 1.008000 - 32 ho 1 T2037 HO3 32 0.425000 1.008000 - 33 oh 1 T2037 OH1 33 -0.949985 16.000000 - 34 oh 1 T2037 OH2 34 -0.949985 16.000000 - 35 oh 1 T2037 OH4 35 -0.949985 16.000000 - 36 oh 1 T2037 OH3 36 -0.949985 16.000000 - 37 feo 1 T2037 FEO4 37 1.575000 55.850000 - 38 feo 1 T2037 FEO2 38 1.575000 55.850000 - 39 feo 1 T2037 FEO1 39 1.575000 55.850000 - 40 feo 1 T2037 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2038.gro b/package/ClayCode/data/data/UCS/TD21/T2038.gro deleted file mode 100644 index 062eff9d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2038.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2038 - 40 - 1T2038 OB33 1 0.049 0.285 0.590 - 1T2038 OB11 2 0.312 0.742 0.590 - 1T2038 OB22 3 0.049 0.629 0.590 - 1T2038 OB44 4 0.312 0.172 0.590 - 1T2038 OB23 5 0.009 0.457 0.796 - 1T2038 OB41 6 0.272 0.000 0.796 - 1T2038 OB21 7 -0.127 0.686 0.814 - 1T2038 OB34 8 0.137 0.229 0.814 - 1T2038 OB43 9 0.401 0.229 0.814 - 1T2038 OB12 10 0.137 0.686 0.814 - 1T2038 ST3 11 0.017 0.301 0.753 - 1T2038 ST1 12 0.281 0.758 0.753 - 1T2038 ST2 13 0.017 0.613 0.753 - 1T2038 ST4 14 0.281 0.156 0.753 - 1T2038 OB77 15 0.292 0.285 0.370 - 1T2038 OB55 16 0.029 0.742 0.370 - 1T2038OBT66 17 0.292 0.629 0.370 - 1T2038OBT88 18 0.029 0.172 0.370 - 1T2038OBT67 19 0.333 0.457 0.164 - 1T2038OBT85 20 0.069 0.000 0.164 - 1T2038OBT65 21 0.468 0.686 0.146 - 1T2038OBT78 22 0.204 0.229 0.146 - 1T2038OBT87 23 -0.060 0.229 0.146 - 1T2038OBT56 24 0.204 0.686 0.146 - 1T2038 ST7 25 0.324 0.301 0.207 - 1T2038 ST5 26 0.060 0.758 0.207 - 1T2038 FET6 27 0.324 0.613 0.207 - 1T2038 AT8 28 0.060 0.156 0.207 - 1T2038 HO1 29 0.183 0.000 0.583 - 1T2038 HO2 30 0.447 0.457 0.583 - 1T2038 HO4 31 0.158 0.000 0.377 - 1T2038 HO3 32 0.422 0.457 0.377 - 1T2038 OH1 33 0.084 0.000 0.583 - 1T2038 OH2 34 0.348 0.457 0.583 - 1T2038 OH4 35 0.257 0.000 0.377 - 1T2038 OH3 36 0.521 0.457 0.377 - 1T2038 FEO4 37 0.171 0.152 0.480 - 1T2038 FEO2 38 0.434 0.609 0.480 - 1T2038 FEO1 39 0.171 0.762 0.480 - 1T2038 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2038.itp b/package/ClayCode/data/data/UCS/TD21/T2038.itp deleted file mode 100644 index 232b00d4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2038.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2038 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2038 OB33 1 -1.049983 16.000000 - 2 ob 1 T2038 OB11 2 -1.049983 16.000000 - 3 ob 1 T2038 OB22 3 -1.049983 16.000000 - 4 ob 1 T2038 OB44 4 -1.049983 16.000000 - 5 ob 1 T2038 OB23 5 -1.049983 16.000000 - 6 ob 1 T2038 OB41 6 -1.049983 16.000000 - 7 ob 1 T2038 OB21 7 -1.049983 16.000000 - 8 ob 1 T2038 OB34 8 -1.049983 16.000000 - 9 ob 1 T2038 OB43 9 -1.049983 16.000000 - 10 ob 1 T2038 OB12 10 -1.049983 16.000000 - 11 st 1 T2038 ST3 11 2.100000 28.090000 - 12 st 1 T2038 ST1 12 2.100000 28.090000 - 13 st 1 T2038 ST2 13 2.100000 28.090000 - 14 st 1 T2038 ST4 14 2.100000 28.090000 - 15 ob 1 T2038 OB77 15 -1.049983 16.000000 - 16 ob 1 T2038 OB55 16 -1.049983 16.000000 - 17 obts 1 T2038 OBT66 17 -1.168783 16.000000 - 18 obts 1 T2038 OBT88 18 -1.168783 16.000000 - 19 obts 1 T2038 OBT67 19 -1.168783 16.000000 - 20 obts 1 T2038 OBT85 20 -1.168783 16.000000 - 21 obts 1 T2038 OBT65 21 -1.168783 16.000000 - 22 obts 1 T2038 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2038 OBT87 23 -1.168783 16.000000 - 24 obts 1 T2038 OBT56 24 -1.168783 16.000000 - 25 st 1 T2038 ST7 25 2.100000 28.090000 - 26 st 1 T2038 ST5 26 2.100000 28.090000 - 27 fet 1 T2038 FET6 27 1.575000 55.850000 - 28 at 1 T2038 AT8 28 1.575000 26.980000 - 29 ho 1 T2038 HO1 29 0.425000 1.008000 - 30 ho 1 T2038 HO2 30 0.425000 1.008000 - 31 ho 1 T2038 HO4 31 0.425000 1.008000 - 32 ho 1 T2038 HO3 32 0.425000 1.008000 - 33 oh 1 T2038 OH1 33 -0.949985 16.000000 - 34 oh 1 T2038 OH2 34 -0.949985 16.000000 - 35 oh 1 T2038 OH4 35 -0.949985 16.000000 - 36 oh 1 T2038 OH3 36 -0.949985 16.000000 - 37 feo 1 T2038 FEO4 37 1.575000 55.850000 - 38 feo 1 T2038 FEO2 38 1.575000 55.850000 - 39 feo 1 T2038 FEO1 39 1.575000 55.850000 - 40 feo 1 T2038 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2039.gro b/package/ClayCode/data/data/UCS/TD21/T2039.gro deleted file mode 100644 index 552ce5d4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2039.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2039 - 40 - 1T2039 OB33 1 0.049 0.285 0.590 - 1T2039 OB11 2 0.312 0.742 0.590 - 1T2039 OB22 3 0.049 0.629 0.590 - 1T2039 OB44 4 0.312 0.172 0.590 - 1T2039 OB23 5 0.009 0.457 0.796 - 1T2039 OB41 6 0.272 0.000 0.796 - 1T2039 OB21 7 -0.127 0.686 0.814 - 1T2039 OB34 8 0.137 0.229 0.814 - 1T2039 OB43 9 0.401 0.229 0.814 - 1T2039 OB12 10 0.137 0.686 0.814 - 1T2039 ST3 11 0.017 0.301 0.753 - 1T2039 ST1 12 0.281 0.758 0.753 - 1T2039 ST2 13 0.017 0.613 0.753 - 1T2039 ST4 14 0.281 0.156 0.753 - 1T2039 OB77 15 0.292 0.285 0.370 - 1T2039 OB55 16 0.029 0.742 0.370 - 1T2039 OB66 17 0.292 0.629 0.370 - 1T2039OBT88 18 0.029 0.172 0.370 - 1T2039 OB67 19 0.333 0.457 0.164 - 1T2039OBT85 20 0.069 0.000 0.164 - 1T2039 OB65 21 0.468 0.686 0.146 - 1T2039OBT78 22 0.204 0.229 0.146 - 1T2039OBT87 23 -0.060 0.229 0.146 - 1T2039 OB56 24 0.204 0.686 0.146 - 1T2039 ST7 25 0.324 0.301 0.207 - 1T2039 ST5 26 0.060 0.758 0.207 - 1T2039 ST6 27 0.324 0.613 0.207 - 1T2039 AT8 28 0.060 0.156 0.207 - 1T2039 HO1 29 0.183 0.000 0.583 - 1T2039 HO2 30 0.447 0.457 0.583 - 1T2039 HO4 31 0.158 0.000 0.377 - 1T2039 HO3 32 0.422 0.457 0.377 - 1T2039 OH1 33 0.084 0.000 0.583 - 1T2039 OH2 34 0.348 0.457 0.583 - 1T2039 OH4 35 0.257 0.000 0.377 - 1T2039 OH3 36 0.521 0.457 0.377 - 1T2039 AO4 37 0.171 0.152 0.480 - 1T2039 FEO2 38 0.434 0.609 0.480 - 1T2039 FEO1 39 0.171 0.762 0.480 - 1T2039 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2039.itp b/package/ClayCode/data/data/UCS/TD21/T2039.itp deleted file mode 100644 index 88ee9945..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2039.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2039 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2039 OB33 1 -1.049992 16.000000 - 2 ob 1 T2039 OB11 2 -1.049992 16.000000 - 3 ob 1 T2039 OB22 3 -1.049992 16.000000 - 4 ob 1 T2039 OB44 4 -1.049992 16.000000 - 5 ob 1 T2039 OB23 5 -1.049992 16.000000 - 6 ob 1 T2039 OB41 6 -1.049992 16.000000 - 7 ob 1 T2039 OB21 7 -1.049992 16.000000 - 8 ob 1 T2039 OB34 8 -1.049992 16.000000 - 9 ob 1 T2039 OB43 9 -1.049992 16.000000 - 10 ob 1 T2039 OB12 10 -1.049992 16.000000 - 11 st 1 T2039 ST3 11 2.100000 28.090000 - 12 st 1 T2039 ST1 12 2.100000 28.090000 - 13 st 1 T2039 ST2 13 2.100000 28.090000 - 14 st 1 T2039 ST4 14 2.100000 28.090000 - 15 ob 1 T2039 OB77 15 -1.049992 16.000000 - 16 ob 1 T2039 OB55 16 -1.049992 16.000000 - 17 ob 1 T2039 OB66 17 -1.049992 16.000000 - 18 obts 1 T2039 OBT88 18 -1.168792 16.000000 - 19 ob 1 T2039 OB67 19 -1.049992 16.000000 - 20 obts 1 T2039 OBT85 20 -1.168792 16.000000 - 21 ob 1 T2039 OB65 21 -1.049992 16.000000 - 22 obts 1 T2039 OBT78 22 -1.168792 16.000000 - 23 obts 1 T2039 OBT87 23 -1.168792 16.000000 - 24 ob 1 T2039 OB56 24 -1.049992 16.000000 - 25 st 1 T2039 ST7 25 2.100000 28.090000 - 26 st 1 T2039 ST5 26 2.100000 28.090000 - 27 st 1 T2039 ST6 27 2.100000 28.090000 - 28 at 1 T2039 AT8 28 1.575000 26.980000 - 29 ho 1 T2039 HO1 29 0.425000 1.008000 - 30 ho 1 T2039 HO2 30 0.425000 1.008000 - 31 ho 1 T2039 HO4 31 0.425000 1.008000 - 32 ho 1 T2039 HO3 32 0.425000 1.008000 - 33 oh 1 T2039 OH1 33 -0.949990 16.000000 - 34 oh 1 T2039 OH2 34 -0.949990 16.000000 - 35 oh 1 T2039 OH4 35 -0.949990 16.000000 - 36 oh 1 T2039 OH3 36 -0.949990 16.000000 - 37 ao 1 T2039 AO4 37 1.575000 26.980000 - 38 feo 1 T2039 FEO2 38 1.575000 55.850000 - 39 feo 1 T2039 FEO1 39 1.575000 55.850000 - 40 feo 1 T2039 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2040.gro b/package/ClayCode/data/data/UCS/TD21/T2040.gro deleted file mode 100644 index f1238993..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2040.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2040 - 40 - 1T2040OBO33 1 0.049 0.285 0.590 - 1T2040 OB11 2 0.312 0.742 0.590 - 1T2040 OB22 3 0.049 0.629 0.590 - 1T2040OBO44 4 0.312 0.172 0.590 - 1T2040 OB23 5 0.009 0.457 0.796 - 1T2040 OB41 6 0.272 0.000 0.796 - 1T2040 OB21 7 -0.127 0.686 0.814 - 1T2040 OB34 8 0.137 0.229 0.814 - 1T2040 OB43 9 0.401 0.229 0.814 - 1T2040 OB12 10 0.137 0.686 0.814 - 1T2040 ST3 11 0.017 0.301 0.753 - 1T2040 ST1 12 0.281 0.758 0.753 - 1T2040 ST2 13 0.017 0.613 0.753 - 1T2040 ST4 14 0.281 0.156 0.753 - 1T2040OBO77 15 0.292 0.285 0.370 - 1T2040 OB55 16 0.029 0.742 0.370 - 1T2040 OB66 17 0.292 0.629 0.370 - 1T2040OBT88 18 0.029 0.172 0.370 - 1T2040 OB67 19 0.333 0.457 0.164 - 1T2040OBT85 20 0.069 0.000 0.164 - 1T2040 OB65 21 0.468 0.686 0.146 - 1T2040OBT78 22 0.204 0.229 0.146 - 1T2040OBT87 23 -0.060 0.229 0.146 - 1T2040 OB56 24 0.204 0.686 0.146 - 1T2040 ST7 25 0.324 0.301 0.207 - 1T2040 ST5 26 0.060 0.758 0.207 - 1T2040 ST6 27 0.324 0.613 0.207 - 1T2040 AT8 28 0.060 0.156 0.207 - 1T2040 HO1 29 0.183 0.000 0.583 - 1T2040 HO2 30 0.447 0.457 0.583 - 1T2040 HO4 31 0.158 0.000 0.377 - 1T2040 HO3 32 0.422 0.457 0.377 - 1T2040 OHS1 33 0.084 0.000 0.583 - 1T2040 OH2 34 0.348 0.457 0.583 - 1T2040 OHS4 35 0.257 0.000 0.377 - 1T2040 OH3 36 0.521 0.457 0.377 - 1T2040 FE24 37 0.171 0.152 0.480 - 1T2040 FEO2 38 0.434 0.609 0.480 - 1T2040 FEO1 39 0.171 0.762 0.480 - 1T2040 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2040.itp b/package/ClayCode/data/data/UCS/TD21/T2040.itp deleted file mode 100644 index aee1bf48..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2040.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2040 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2040 OBO33 1 -1.186250 16.000000 - 2 ob 1 T2040 OB11 2 -1.055450 16.000000 - 3 ob 1 T2040 OB22 3 -1.055450 16.000000 - 4 obos 1 T2040 OBO44 4 -1.186250 16.000000 - 5 ob 1 T2040 OB23 5 -1.055450 16.000000 - 6 ob 1 T2040 OB41 6 -1.055450 16.000000 - 7 ob 1 T2040 OB21 7 -1.055450 16.000000 - 8 ob 1 T2040 OB34 8 -1.055450 16.000000 - 9 ob 1 T2040 OB43 9 -1.055450 16.000000 - 10 ob 1 T2040 OB12 10 -1.055450 16.000000 - 11 st 1 T2040 ST3 11 2.100000 28.090000 - 12 st 1 T2040 ST1 12 2.100000 28.090000 - 13 st 1 T2040 ST2 13 2.100000 28.090000 - 14 st 1 T2040 ST4 14 2.100000 28.090000 - 15 obos 1 T2040 OBO77 15 -1.186250 16.000000 - 16 ob 1 T2040 OB55 16 -1.055450 16.000000 - 17 ob 1 T2040 OB66 17 -1.055450 16.000000 - 18 obts 1 T2040 OBT88 18 -1.174250 16.000000 - 19 ob 1 T2040 OB67 19 -1.055450 16.000000 - 20 obts 1 T2040 OBT85 20 -1.174250 16.000000 - 21 ob 1 T2040 OB65 21 -1.055450 16.000000 - 22 obts 1 T2040 OBT78 22 -1.174250 16.000000 - 23 obts 1 T2040 OBT87 23 -1.174250 16.000000 - 24 ob 1 T2040 OB56 24 -1.055450 16.000000 - 25 st 1 T2040 ST7 25 2.100000 28.090000 - 26 st 1 T2040 ST5 26 2.100000 28.090000 - 27 st 1 T2040 ST6 27 2.100000 28.090000 - 28 at 1 T2040 AT8 28 1.575000 26.980000 - 29 ho 1 T2040 HO1 29 0.425000 1.008000 - 30 ho 1 T2040 HO2 30 0.425000 1.008000 - 31 ho 1 T2040 HO4 31 0.425000 1.008000 - 32 ho 1 T2040 HO3 32 0.425000 1.008000 - 33 ohs 1 T2040 OHS1 33 -1.086250 16.000000 - 34 oh 1 T2040 OH2 34 -0.955450 16.000000 - 35 ohs 1 T2040 OHS4 35 -1.086250 16.000000 - 36 oh 1 T2040 OH3 36 -0.955450 16.000000 - 37 fe2 1 T2040 FE24 37 1.360000 55.850000 - 38 feo 1 T2040 FEO2 38 1.575000 55.850000 - 39 feo 1 T2040 FEO1 39 1.575000 55.850000 - 40 feo 1 T2040 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2041.gro b/package/ClayCode/data/data/UCS/TD21/T2041.gro deleted file mode 100644 index 4ec597fe..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2041.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2041 - 40 - 1T2041OBO33 1 0.049 0.285 0.590 - 1T2041 OB11 2 0.312 0.742 0.590 - 1T2041 OB22 3 0.049 0.629 0.590 - 1T2041OBO44 4 0.312 0.172 0.590 - 1T2041 OB23 5 0.009 0.457 0.796 - 1T2041 OB41 6 0.272 0.000 0.796 - 1T2041 OB21 7 -0.127 0.686 0.814 - 1T2041 OB34 8 0.137 0.229 0.814 - 1T2041 OB43 9 0.401 0.229 0.814 - 1T2041 OB12 10 0.137 0.686 0.814 - 1T2041 ST3 11 0.017 0.301 0.753 - 1T2041 ST1 12 0.281 0.758 0.753 - 1T2041 ST2 13 0.017 0.613 0.753 - 1T2041 ST4 14 0.281 0.156 0.753 - 1T2041OBO77 15 0.292 0.285 0.370 - 1T2041 OB55 16 0.029 0.742 0.370 - 1T2041 OB66 17 0.292 0.629 0.370 - 1T2041OBT88 18 0.029 0.172 0.370 - 1T2041 OB67 19 0.333 0.457 0.164 - 1T2041OBT85 20 0.069 0.000 0.164 - 1T2041 OB65 21 0.468 0.686 0.146 - 1T2041OBT78 22 0.204 0.229 0.146 - 1T2041OBT87 23 -0.060 0.229 0.146 - 1T2041 OB56 24 0.204 0.686 0.146 - 1T2041 ST7 25 0.324 0.301 0.207 - 1T2041 ST5 26 0.060 0.758 0.207 - 1T2041 ST6 27 0.324 0.613 0.207 - 1T2041 AT8 28 0.060 0.156 0.207 - 1T2041 HO1 29 0.183 0.000 0.583 - 1T2041 HO2 30 0.447 0.457 0.583 - 1T2041 HO4 31 0.158 0.000 0.377 - 1T2041 HO3 32 0.422 0.457 0.377 - 1T2041 OHS1 33 0.084 0.000 0.583 - 1T2041 OH2 34 0.348 0.457 0.583 - 1T2041 OHS4 35 0.257 0.000 0.377 - 1T2041 OH3 36 0.521 0.457 0.377 - 1T2041 MGO4 37 0.171 0.152 0.480 - 1T2041 FEO2 38 0.434 0.609 0.480 - 1T2041 FEO1 39 0.171 0.762 0.480 - 1T2041 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2041.itp b/package/ClayCode/data/data/UCS/TD21/T2041.itp deleted file mode 100644 index a3e3893f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2041.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2041 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2041 OBO33 1 -1.186250 16.000000 - 2 ob 1 T2041 OB11 2 -1.055450 16.000000 - 3 ob 1 T2041 OB22 3 -1.055450 16.000000 - 4 obos 1 T2041 OBO44 4 -1.186250 16.000000 - 5 ob 1 T2041 OB23 5 -1.055450 16.000000 - 6 ob 1 T2041 OB41 6 -1.055450 16.000000 - 7 ob 1 T2041 OB21 7 -1.055450 16.000000 - 8 ob 1 T2041 OB34 8 -1.055450 16.000000 - 9 ob 1 T2041 OB43 9 -1.055450 16.000000 - 10 ob 1 T2041 OB12 10 -1.055450 16.000000 - 11 st 1 T2041 ST3 11 2.100000 28.090000 - 12 st 1 T2041 ST1 12 2.100000 28.090000 - 13 st 1 T2041 ST2 13 2.100000 28.090000 - 14 st 1 T2041 ST4 14 2.100000 28.090000 - 15 obos 1 T2041 OBO77 15 -1.186250 16.000000 - 16 ob 1 T2041 OB55 16 -1.055450 16.000000 - 17 ob 1 T2041 OB66 17 -1.055450 16.000000 - 18 obts 1 T2041 OBT88 18 -1.174250 16.000000 - 19 ob 1 T2041 OB67 19 -1.055450 16.000000 - 20 obts 1 T2041 OBT85 20 -1.174250 16.000000 - 21 ob 1 T2041 OB65 21 -1.055450 16.000000 - 22 obts 1 T2041 OBT78 22 -1.174250 16.000000 - 23 obts 1 T2041 OBT87 23 -1.174250 16.000000 - 24 ob 1 T2041 OB56 24 -1.055450 16.000000 - 25 st 1 T2041 ST7 25 2.100000 28.090000 - 26 st 1 T2041 ST5 26 2.100000 28.090000 - 27 st 1 T2041 ST6 27 2.100000 28.090000 - 28 at 1 T2041 AT8 28 1.575000 26.980000 - 29 ho 1 T2041 HO1 29 0.425000 1.008000 - 30 ho 1 T2041 HO2 30 0.425000 1.008000 - 31 ho 1 T2041 HO4 31 0.425000 1.008000 - 32 ho 1 T2041 HO3 32 0.425000 1.008000 - 33 ohs 1 T2041 OHS1 33 -1.086250 16.000000 - 34 oh 1 T2041 OH2 34 -0.955450 16.000000 - 35 ohs 1 T2041 OHS4 35 -1.086250 16.000000 - 36 oh 1 T2041 OH3 36 -0.955450 16.000000 - 37 mgo 1 T2041 MGO4 37 1.360000 24.310000 - 38 feo 1 T2041 FEO2 38 1.575000 55.850000 - 39 feo 1 T2041 FEO1 39 1.575000 55.850000 - 40 feo 1 T2041 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2042.gro b/package/ClayCode/data/data/UCS/TD21/T2042.gro deleted file mode 100644 index 57236344..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2042.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2042 - 40 - 1T2042 OB33 1 0.049 0.285 0.590 - 1T2042 OB11 2 0.312 0.742 0.590 - 1T2042OBT22 3 0.049 0.629 0.590 - 1T2042OBT44 4 0.312 0.172 0.590 - 1T2042OBT23 5 0.009 0.457 0.796 - 1T2042OBT41 6 0.272 0.000 0.796 - 1T2042OBT21 7 -0.127 0.686 0.814 - 1T2042OBT34 8 0.137 0.229 0.814 - 1T2042OBT43 9 0.401 0.229 0.814 - 1T2042OBT12 10 0.137 0.686 0.814 - 1T2042 ST3 11 0.017 0.301 0.753 - 1T2042 ST1 12 0.281 0.758 0.753 - 1T2042 FET2 13 0.017 0.613 0.753 - 1T2042 FET4 14 0.281 0.156 0.753 - 1T2042 OB77 15 0.292 0.285 0.370 - 1T2042 OB55 16 0.029 0.742 0.370 - 1T2042 OB66 17 0.292 0.629 0.370 - 1T2042 OB88 18 0.029 0.172 0.370 - 1T2042 OB67 19 0.333 0.457 0.164 - 1T2042 OB85 20 0.069 0.000 0.164 - 1T2042 OB65 21 0.468 0.686 0.146 - 1T2042 OB78 22 0.204 0.229 0.146 - 1T2042 OB87 23 -0.060 0.229 0.146 - 1T2042 OB56 24 0.204 0.686 0.146 - 1T2042 ST7 25 0.324 0.301 0.207 - 1T2042 ST5 26 0.060 0.758 0.207 - 1T2042 ST6 27 0.324 0.613 0.207 - 1T2042 ST8 28 0.060 0.156 0.207 - 1T2042 HO1 29 0.183 0.000 0.583 - 1T2042 HO2 30 0.447 0.457 0.583 - 1T2042 HO4 31 0.158 0.000 0.377 - 1T2042 HO3 32 0.422 0.457 0.377 - 1T2042 OH1 33 0.084 0.000 0.583 - 1T2042 OH2 34 0.348 0.457 0.583 - 1T2042 OH4 35 0.257 0.000 0.377 - 1T2042 OH3 36 0.521 0.457 0.377 - 1T2042 FEO4 37 0.171 0.152 0.480 - 1T2042 FEO2 38 0.434 0.609 0.480 - 1T2042 FEO1 39 0.171 0.762 0.480 - 1T2042 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2042.itp b/package/ClayCode/data/data/UCS/TD21/T2042.itp deleted file mode 100644 index 40052cd9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2042.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2042 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2042 OB33 1 -1.049983 16.000000 - 2 ob 1 T2042 OB11 2 -1.049983 16.000000 - 3 obts 1 T2042 OBT22 3 -1.168783 16.000000 - 4 obts 1 T2042 OBT44 4 -1.168783 16.000000 - 5 obts 1 T2042 OBT23 5 -1.168783 16.000000 - 6 obts 1 T2042 OBT41 6 -1.168783 16.000000 - 7 obts 1 T2042 OBT21 7 -1.168783 16.000000 - 8 obts 1 T2042 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2042 OBT43 9 -1.168783 16.000000 - 10 obts 1 T2042 OBT12 10 -1.168783 16.000000 - 11 st 1 T2042 ST3 11 2.100000 28.090000 - 12 st 1 T2042 ST1 12 2.100000 28.090000 - 13 fet 1 T2042 FET2 13 1.575000 55.850000 - 14 fet 1 T2042 FET4 14 1.575000 55.850000 - 15 ob 1 T2042 OB77 15 -1.049983 16.000000 - 16 ob 1 T2042 OB55 16 -1.049983 16.000000 - 17 ob 1 T2042 OB66 17 -1.049983 16.000000 - 18 ob 1 T2042 OB88 18 -1.049983 16.000000 - 19 ob 1 T2042 OB67 19 -1.049983 16.000000 - 20 ob 1 T2042 OB85 20 -1.049983 16.000000 - 21 ob 1 T2042 OB65 21 -1.049983 16.000000 - 22 ob 1 T2042 OB78 22 -1.049983 16.000000 - 23 ob 1 T2042 OB87 23 -1.049983 16.000000 - 24 ob 1 T2042 OB56 24 -1.049983 16.000000 - 25 st 1 T2042 ST7 25 2.100000 28.090000 - 26 st 1 T2042 ST5 26 2.100000 28.090000 - 27 st 1 T2042 ST6 27 2.100000 28.090000 - 28 st 1 T2042 ST8 28 2.100000 28.090000 - 29 ho 1 T2042 HO1 29 0.425000 1.008000 - 30 ho 1 T2042 HO2 30 0.425000 1.008000 - 31 ho 1 T2042 HO4 31 0.425000 1.008000 - 32 ho 1 T2042 HO3 32 0.425000 1.008000 - 33 oh 1 T2042 OH1 33 -0.949985 16.000000 - 34 oh 1 T2042 OH2 34 -0.949985 16.000000 - 35 oh 1 T2042 OH4 35 -0.949985 16.000000 - 36 oh 1 T2042 OH3 36 -0.949985 16.000000 - 37 feo 1 T2042 FEO4 37 1.575000 55.850000 - 38 feo 1 T2042 FEO2 38 1.575000 55.850000 - 39 feo 1 T2042 FEO1 39 1.575000 55.850000 - 40 feo 1 T2042 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2043.gro b/package/ClayCode/data/data/UCS/TD21/T2043.gro deleted file mode 100644 index aceafb17..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2043.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2043 - 40 - 1T2043 OB33 1 0.049 0.285 0.590 - 1T2043 OB11 2 0.312 0.742 0.590 - 1T2043OBT22 3 0.049 0.629 0.590 - 1T2043 OB44 4 0.312 0.172 0.590 - 1T2043OBT23 5 0.009 0.457 0.796 - 1T2043 OB41 6 0.272 0.000 0.796 - 1T2043OBT21 7 -0.127 0.686 0.814 - 1T2043 OB34 8 0.137 0.229 0.814 - 1T2043 OB43 9 0.401 0.229 0.814 - 1T2043OBT12 10 0.137 0.686 0.814 - 1T2043 ST3 11 0.017 0.301 0.753 - 1T2043 ST1 12 0.281 0.758 0.753 - 1T2043 FET2 13 0.017 0.613 0.753 - 1T2043 ST4 14 0.281 0.156 0.753 - 1T2043 OB77 15 0.292 0.285 0.370 - 1T2043 OB55 16 0.029 0.742 0.370 - 1T2043OBT66 17 0.292 0.629 0.370 - 1T2043 OB88 18 0.029 0.172 0.370 - 1T2043OBT67 19 0.333 0.457 0.164 - 1T2043 OB85 20 0.069 0.000 0.164 - 1T2043OBT65 21 0.468 0.686 0.146 - 1T2043 OB78 22 0.204 0.229 0.146 - 1T2043 OB87 23 -0.060 0.229 0.146 - 1T2043OBT56 24 0.204 0.686 0.146 - 1T2043 ST7 25 0.324 0.301 0.207 - 1T2043 ST5 26 0.060 0.758 0.207 - 1T2043 FET6 27 0.324 0.613 0.207 - 1T2043 ST8 28 0.060 0.156 0.207 - 1T2043 HO1 29 0.183 0.000 0.583 - 1T2043 HO2 30 0.447 0.457 0.583 - 1T2043 HO4 31 0.158 0.000 0.377 - 1T2043 HO3 32 0.422 0.457 0.377 - 1T2043 OH1 33 0.084 0.000 0.583 - 1T2043 OH2 34 0.348 0.457 0.583 - 1T2043 OH4 35 0.257 0.000 0.377 - 1T2043 OH3 36 0.521 0.457 0.377 - 1T2043 FEO4 37 0.171 0.152 0.480 - 1T2043 FEO2 38 0.434 0.609 0.480 - 1T2043 FEO1 39 0.171 0.762 0.480 - 1T2043 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2043.itp b/package/ClayCode/data/data/UCS/TD21/T2043.itp deleted file mode 100644 index ee61aed0..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2043.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2043 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2043 OB33 1 -1.049983 16.000000 - 2 ob 1 T2043 OB11 2 -1.049983 16.000000 - 3 obts 1 T2043 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2043 OB44 4 -1.049983 16.000000 - 5 obts 1 T2043 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2043 OB41 6 -1.049983 16.000000 - 7 obts 1 T2043 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2043 OB34 8 -1.049983 16.000000 - 9 ob 1 T2043 OB43 9 -1.049983 16.000000 - 10 obts 1 T2043 OBT12 10 -1.168783 16.000000 - 11 st 1 T2043 ST3 11 2.100000 28.090000 - 12 st 1 T2043 ST1 12 2.100000 28.090000 - 13 fet 1 T2043 FET2 13 1.575000 55.850000 - 14 st 1 T2043 ST4 14 2.100000 28.090000 - 15 ob 1 T2043 OB77 15 -1.049983 16.000000 - 16 ob 1 T2043 OB55 16 -1.049983 16.000000 - 17 obts 1 T2043 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2043 OB88 18 -1.049983 16.000000 - 19 obts 1 T2043 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2043 OB85 20 -1.049983 16.000000 - 21 obts 1 T2043 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2043 OB78 22 -1.049983 16.000000 - 23 ob 1 T2043 OB87 23 -1.049983 16.000000 - 24 obts 1 T2043 OBT56 24 -1.168783 16.000000 - 25 st 1 T2043 ST7 25 2.100000 28.090000 - 26 st 1 T2043 ST5 26 2.100000 28.090000 - 27 fet 1 T2043 FET6 27 1.575000 55.850000 - 28 st 1 T2043 ST8 28 2.100000 28.090000 - 29 ho 1 T2043 HO1 29 0.425000 1.008000 - 30 ho 1 T2043 HO2 30 0.425000 1.008000 - 31 ho 1 T2043 HO4 31 0.425000 1.008000 - 32 ho 1 T2043 HO3 32 0.425000 1.008000 - 33 oh 1 T2043 OH1 33 -0.949985 16.000000 - 34 oh 1 T2043 OH2 34 -0.949985 16.000000 - 35 oh 1 T2043 OH4 35 -0.949985 16.000000 - 36 oh 1 T2043 OH3 36 -0.949985 16.000000 - 37 feo 1 T2043 FEO4 37 1.575000 55.850000 - 38 feo 1 T2043 FEO2 38 1.575000 55.850000 - 39 feo 1 T2043 FEO1 39 1.575000 55.850000 - 40 feo 1 T2043 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2044.gro b/package/ClayCode/data/data/UCS/TD21/T2044.gro deleted file mode 100644 index 0d74caaf..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2044.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2044 - 40 - 1T2044 OB33 1 0.049 0.285 0.590 - 1T2044 OB11 2 0.312 0.742 0.590 - 1T2044OBT22 3 0.049 0.629 0.590 - 1T2044 OB44 4 0.312 0.172 0.590 - 1T2044OBT23 5 0.009 0.457 0.796 - 1T2044 OB41 6 0.272 0.000 0.796 - 1T2044OBT21 7 -0.127 0.686 0.814 - 1T2044 OB34 8 0.137 0.229 0.814 - 1T2044 OB43 9 0.401 0.229 0.814 - 1T2044OBT12 10 0.137 0.686 0.814 - 1T2044 ST3 11 0.017 0.301 0.753 - 1T2044 ST1 12 0.281 0.758 0.753 - 1T2044 FET2 13 0.017 0.613 0.753 - 1T2044 ST4 14 0.281 0.156 0.753 - 1T2044 OB77 15 0.292 0.285 0.370 - 1T2044 OB55 16 0.029 0.742 0.370 - 1T2044 OB66 17 0.292 0.629 0.370 - 1T2044OBT88 18 0.029 0.172 0.370 - 1T2044 OB67 19 0.333 0.457 0.164 - 1T2044OBT85 20 0.069 0.000 0.164 - 1T2044 OB65 21 0.468 0.686 0.146 - 1T2044OBT78 22 0.204 0.229 0.146 - 1T2044OBT87 23 -0.060 0.229 0.146 - 1T2044 OB56 24 0.204 0.686 0.146 - 1T2044 ST7 25 0.324 0.301 0.207 - 1T2044 ST5 26 0.060 0.758 0.207 - 1T2044 ST6 27 0.324 0.613 0.207 - 1T2044 FET8 28 0.060 0.156 0.207 - 1T2044 HO1 29 0.183 0.000 0.583 - 1T2044 HO2 30 0.447 0.457 0.583 - 1T2044 HO4 31 0.158 0.000 0.377 - 1T2044 HO3 32 0.422 0.457 0.377 - 1T2044 OH1 33 0.084 0.000 0.583 - 1T2044 OH2 34 0.348 0.457 0.583 - 1T2044 OH4 35 0.257 0.000 0.377 - 1T2044 OH3 36 0.521 0.457 0.377 - 1T2044 FEO4 37 0.171 0.152 0.480 - 1T2044 FEO2 38 0.434 0.609 0.480 - 1T2044 FEO1 39 0.171 0.762 0.480 - 1T2044 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2044.itp b/package/ClayCode/data/data/UCS/TD21/T2044.itp deleted file mode 100644 index a1bc75dc..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2044.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2044 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2044 OB33 1 -1.049983 16.000000 - 2 ob 1 T2044 OB11 2 -1.049983 16.000000 - 3 obts 1 T2044 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2044 OB44 4 -1.049983 16.000000 - 5 obts 1 T2044 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2044 OB41 6 -1.049983 16.000000 - 7 obts 1 T2044 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2044 OB34 8 -1.049983 16.000000 - 9 ob 1 T2044 OB43 9 -1.049983 16.000000 - 10 obts 1 T2044 OBT12 10 -1.168783 16.000000 - 11 st 1 T2044 ST3 11 2.100000 28.090000 - 12 st 1 T2044 ST1 12 2.100000 28.090000 - 13 fet 1 T2044 FET2 13 1.575000 55.850000 - 14 st 1 T2044 ST4 14 2.100000 28.090000 - 15 ob 1 T2044 OB77 15 -1.049983 16.000000 - 16 ob 1 T2044 OB55 16 -1.049983 16.000000 - 17 ob 1 T2044 OB66 17 -1.049983 16.000000 - 18 obts 1 T2044 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2044 OB67 19 -1.049983 16.000000 - 20 obts 1 T2044 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2044 OB65 21 -1.049983 16.000000 - 22 obts 1 T2044 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2044 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2044 OB56 24 -1.049983 16.000000 - 25 st 1 T2044 ST7 25 2.100000 28.090000 - 26 st 1 T2044 ST5 26 2.100000 28.090000 - 27 st 1 T2044 ST6 27 2.100000 28.090000 - 28 fet 1 T2044 FET8 28 1.575000 55.850000 - 29 ho 1 T2044 HO1 29 0.425000 1.008000 - 30 ho 1 T2044 HO2 30 0.425000 1.008000 - 31 ho 1 T2044 HO4 31 0.425000 1.008000 - 32 ho 1 T2044 HO3 32 0.425000 1.008000 - 33 oh 1 T2044 OH1 33 -0.949985 16.000000 - 34 oh 1 T2044 OH2 34 -0.949985 16.000000 - 35 oh 1 T2044 OH4 35 -0.949985 16.000000 - 36 oh 1 T2044 OH3 36 -0.949985 16.000000 - 37 feo 1 T2044 FEO4 37 1.575000 55.850000 - 38 feo 1 T2044 FEO2 38 1.575000 55.850000 - 39 feo 1 T2044 FEO1 39 1.575000 55.850000 - 40 feo 1 T2044 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2045.gro b/package/ClayCode/data/data/UCS/TD21/T2045.gro deleted file mode 100644 index ba13e6f9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2045.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2045 - 40 - 1T2045 OB33 1 0.049 0.285 0.590 - 1T2045 OB11 2 0.312 0.742 0.590 - 1T2045OBT22 3 0.049 0.629 0.590 - 1T2045 OB44 4 0.312 0.172 0.590 - 1T2045OBT23 5 0.009 0.457 0.796 - 1T2045 OB41 6 0.272 0.000 0.796 - 1T2045OBT21 7 -0.127 0.686 0.814 - 1T2045 OB34 8 0.137 0.229 0.814 - 1T2045 OB43 9 0.401 0.229 0.814 - 1T2045OBT12 10 0.137 0.686 0.814 - 1T2045 ST3 11 0.017 0.301 0.753 - 1T2045 ST1 12 0.281 0.758 0.753 - 1T2045 FET2 13 0.017 0.613 0.753 - 1T2045 ST4 14 0.281 0.156 0.753 - 1T2045 OB77 15 0.292 0.285 0.370 - 1T2045 OB55 16 0.029 0.742 0.370 - 1T2045 OB66 17 0.292 0.629 0.370 - 1T2045 OB88 18 0.029 0.172 0.370 - 1T2045 OB67 19 0.333 0.457 0.164 - 1T2045 OB85 20 0.069 0.000 0.164 - 1T2045 OB65 21 0.468 0.686 0.146 - 1T2045 OB78 22 0.204 0.229 0.146 - 1T2045 OB87 23 -0.060 0.229 0.146 - 1T2045 OB56 24 0.204 0.686 0.146 - 1T2045 ST7 25 0.324 0.301 0.207 - 1T2045 ST5 26 0.060 0.758 0.207 - 1T2045 ST6 27 0.324 0.613 0.207 - 1T2045 ST8 28 0.060 0.156 0.207 - 1T2045 HO1 29 0.183 0.000 0.583 - 1T2045 HO2 30 0.447 0.457 0.583 - 1T2045 HO4 31 0.158 0.000 0.377 - 1T2045 HO3 32 0.422 0.457 0.377 - 1T2045 OH1 33 0.084 0.000 0.583 - 1T2045 OH2 34 0.348 0.457 0.583 - 1T2045 OH4 35 0.257 0.000 0.377 - 1T2045 OH3 36 0.521 0.457 0.377 - 1T2045 AO4 37 0.171 0.152 0.480 - 1T2045 FEO2 38 0.434 0.609 0.480 - 1T2045 FEO1 39 0.171 0.762 0.480 - 1T2045 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2045.itp b/package/ClayCode/data/data/UCS/TD21/T2045.itp deleted file mode 100644 index 011f3256..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2045.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2045 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2045 OB33 1 -1.049992 16.000000 - 2 ob 1 T2045 OB11 2 -1.049992 16.000000 - 3 obts 1 T2045 OBT22 3 -1.168792 16.000000 - 4 ob 1 T2045 OB44 4 -1.049992 16.000000 - 5 obts 1 T2045 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2045 OB41 6 -1.049992 16.000000 - 7 obts 1 T2045 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2045 OB34 8 -1.049992 16.000000 - 9 ob 1 T2045 OB43 9 -1.049992 16.000000 - 10 obts 1 T2045 OBT12 10 -1.168792 16.000000 - 11 st 1 T2045 ST3 11 2.100000 28.090000 - 12 st 1 T2045 ST1 12 2.100000 28.090000 - 13 fet 1 T2045 FET2 13 1.575000 55.850000 - 14 st 1 T2045 ST4 14 2.100000 28.090000 - 15 ob 1 T2045 OB77 15 -1.049992 16.000000 - 16 ob 1 T2045 OB55 16 -1.049992 16.000000 - 17 ob 1 T2045 OB66 17 -1.049992 16.000000 - 18 ob 1 T2045 OB88 18 -1.049992 16.000000 - 19 ob 1 T2045 OB67 19 -1.049992 16.000000 - 20 ob 1 T2045 OB85 20 -1.049992 16.000000 - 21 ob 1 T2045 OB65 21 -1.049992 16.000000 - 22 ob 1 T2045 OB78 22 -1.049992 16.000000 - 23 ob 1 T2045 OB87 23 -1.049992 16.000000 - 24 ob 1 T2045 OB56 24 -1.049992 16.000000 - 25 st 1 T2045 ST7 25 2.100000 28.090000 - 26 st 1 T2045 ST5 26 2.100000 28.090000 - 27 st 1 T2045 ST6 27 2.100000 28.090000 - 28 st 1 T2045 ST8 28 2.100000 28.090000 - 29 ho 1 T2045 HO1 29 0.425000 1.008000 - 30 ho 1 T2045 HO2 30 0.425000 1.008000 - 31 ho 1 T2045 HO4 31 0.425000 1.008000 - 32 ho 1 T2045 HO3 32 0.425000 1.008000 - 33 oh 1 T2045 OH1 33 -0.949990 16.000000 - 34 oh 1 T2045 OH2 34 -0.949990 16.000000 - 35 oh 1 T2045 OH4 35 -0.949990 16.000000 - 36 oh 1 T2045 OH3 36 -0.949990 16.000000 - 37 ao 1 T2045 AO4 37 1.575000 26.980000 - 38 feo 1 T2045 FEO2 38 1.575000 55.850000 - 39 feo 1 T2045 FEO1 39 1.575000 55.850000 - 40 feo 1 T2045 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2046.gro b/package/ClayCode/data/data/UCS/TD21/T2046.gro deleted file mode 100644 index 4f120b27..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2046.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2046 - 40 - 1T2046OBO33 1 0.049 0.285 0.590 - 1T2046 OB11 2 0.312 0.742 0.590 - 1T2046OBT22 3 0.049 0.629 0.590 - 1T2046OBO44 4 0.312 0.172 0.590 - 1T2046OBT23 5 0.009 0.457 0.796 - 1T2046 OB41 6 0.272 0.000 0.796 - 1T2046OBT21 7 -0.127 0.686 0.814 - 1T2046 OB34 8 0.137 0.229 0.814 - 1T2046 OB43 9 0.401 0.229 0.814 - 1T2046OBT12 10 0.137 0.686 0.814 - 1T2046 ST3 11 0.017 0.301 0.753 - 1T2046 ST1 12 0.281 0.758 0.753 - 1T2046 FET2 13 0.017 0.613 0.753 - 1T2046 ST4 14 0.281 0.156 0.753 - 1T2046OBO77 15 0.292 0.285 0.370 - 1T2046 OB55 16 0.029 0.742 0.370 - 1T2046 OB66 17 0.292 0.629 0.370 - 1T2046OBO88 18 0.029 0.172 0.370 - 1T2046 OB67 19 0.333 0.457 0.164 - 1T2046 OB85 20 0.069 0.000 0.164 - 1T2046 OB65 21 0.468 0.686 0.146 - 1T2046 OB78 22 0.204 0.229 0.146 - 1T2046 OB87 23 -0.060 0.229 0.146 - 1T2046 OB56 24 0.204 0.686 0.146 - 1T2046 ST7 25 0.324 0.301 0.207 - 1T2046 ST5 26 0.060 0.758 0.207 - 1T2046 ST6 27 0.324 0.613 0.207 - 1T2046 ST8 28 0.060 0.156 0.207 - 1T2046 HO1 29 0.183 0.000 0.583 - 1T2046 HO2 30 0.447 0.457 0.583 - 1T2046 HO4 31 0.158 0.000 0.377 - 1T2046 HO3 32 0.422 0.457 0.377 - 1T2046 OHS1 33 0.084 0.000 0.583 - 1T2046 OH2 34 0.348 0.457 0.583 - 1T2046 OHS4 35 0.257 0.000 0.377 - 1T2046 OH3 36 0.521 0.457 0.377 - 1T2046 FE24 37 0.171 0.152 0.480 - 1T2046 FEO2 38 0.434 0.609 0.480 - 1T2046 FEO1 39 0.171 0.762 0.480 - 1T2046 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2046.itp b/package/ClayCode/data/data/UCS/TD21/T2046.itp deleted file mode 100644 index 028ee07b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2046.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2046 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2046 OBO33 1 -1.180800 16.000000 - 2 ob 1 T2046 OB11 2 -1.050000 16.000000 - 3 obts 1 T2046 OBT22 3 -1.168800 16.000000 - 4 obos 1 T2046 OBO44 4 -1.180800 16.000000 - 5 obts 1 T2046 OBT23 5 -1.168800 16.000000 - 6 ob 1 T2046 OB41 6 -1.050000 16.000000 - 7 obts 1 T2046 OBT21 7 -1.168800 16.000000 - 8 ob 1 T2046 OB34 8 -1.050000 16.000000 - 9 ob 1 T2046 OB43 9 -1.050000 16.000000 - 10 obts 1 T2046 OBT12 10 -1.168800 16.000000 - 11 st 1 T2046 ST3 11 2.100000 28.090000 - 12 st 1 T2046 ST1 12 2.100000 28.090000 - 13 fet 1 T2046 FET2 13 1.575000 55.850000 - 14 st 1 T2046 ST4 14 2.100000 28.090000 - 15 obos 1 T2046 OBO77 15 -1.180800 16.000000 - 16 ob 1 T2046 OB55 16 -1.050000 16.000000 - 17 ob 1 T2046 OB66 17 -1.050000 16.000000 - 18 obos 1 T2046 OBO88 18 -1.180800 16.000000 - 19 ob 1 T2046 OB67 19 -1.050000 16.000000 - 20 ob 1 T2046 OB85 20 -1.050000 16.000000 - 21 ob 1 T2046 OB65 21 -1.050000 16.000000 - 22 ob 1 T2046 OB78 22 -1.050000 16.000000 - 23 ob 1 T2046 OB87 23 -1.050000 16.000000 - 24 ob 1 T2046 OB56 24 -1.050000 16.000000 - 25 st 1 T2046 ST7 25 2.100000 28.090000 - 26 st 1 T2046 ST5 26 2.100000 28.090000 - 27 st 1 T2046 ST6 27 2.100000 28.090000 - 28 st 1 T2046 ST8 28 2.100000 28.090000 - 29 ho 1 T2046 HO1 29 0.425000 1.008000 - 30 ho 1 T2046 HO2 30 0.425000 1.008000 - 31 ho 1 T2046 HO4 31 0.425000 1.008000 - 32 ho 1 T2046 HO3 32 0.425000 1.008000 - 33 ohs 1 T2046 OHS1 33 -1.080800 16.000000 - 34 oh 1 T2046 OH2 34 -0.950000 16.000000 - 35 ohs 1 T2046 OHS4 35 -1.080800 16.000000 - 36 oh 1 T2046 OH3 36 -0.950000 16.000000 - 37 fe2 1 T2046 FE24 37 1.360000 55.850000 - 38 feo 1 T2046 FEO2 38 1.575000 55.850000 - 39 feo 1 T2046 FEO1 39 1.575000 55.850000 - 40 feo 1 T2046 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2047.gro b/package/ClayCode/data/data/UCS/TD21/T2047.gro deleted file mode 100644 index 42d17df7..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2047.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2047 - 40 - 1T2047OBO33 1 0.049 0.285 0.590 - 1T2047 OB11 2 0.312 0.742 0.590 - 1T2047OBT22 3 0.049 0.629 0.590 - 1T2047OBO44 4 0.312 0.172 0.590 - 1T2047OBT23 5 0.009 0.457 0.796 - 1T2047 OB41 6 0.272 0.000 0.796 - 1T2047OBT21 7 -0.127 0.686 0.814 - 1T2047 OB34 8 0.137 0.229 0.814 - 1T2047 OB43 9 0.401 0.229 0.814 - 1T2047OBT12 10 0.137 0.686 0.814 - 1T2047 ST3 11 0.017 0.301 0.753 - 1T2047 ST1 12 0.281 0.758 0.753 - 1T2047 FET2 13 0.017 0.613 0.753 - 1T2047 ST4 14 0.281 0.156 0.753 - 1T2047OBO77 15 0.292 0.285 0.370 - 1T2047 OB55 16 0.029 0.742 0.370 - 1T2047 OB66 17 0.292 0.629 0.370 - 1T2047OBO88 18 0.029 0.172 0.370 - 1T2047 OB67 19 0.333 0.457 0.164 - 1T2047 OB85 20 0.069 0.000 0.164 - 1T2047 OB65 21 0.468 0.686 0.146 - 1T2047 OB78 22 0.204 0.229 0.146 - 1T2047 OB87 23 -0.060 0.229 0.146 - 1T2047 OB56 24 0.204 0.686 0.146 - 1T2047 ST7 25 0.324 0.301 0.207 - 1T2047 ST5 26 0.060 0.758 0.207 - 1T2047 ST6 27 0.324 0.613 0.207 - 1T2047 ST8 28 0.060 0.156 0.207 - 1T2047 HO1 29 0.183 0.000 0.583 - 1T2047 HO2 30 0.447 0.457 0.583 - 1T2047 HO4 31 0.158 0.000 0.377 - 1T2047 HO3 32 0.422 0.457 0.377 - 1T2047 OHS1 33 0.084 0.000 0.583 - 1T2047 OH2 34 0.348 0.457 0.583 - 1T2047 OHS4 35 0.257 0.000 0.377 - 1T2047 OH3 36 0.521 0.457 0.377 - 1T2047 MGO4 37 0.171 0.152 0.480 - 1T2047 FEO2 38 0.434 0.609 0.480 - 1T2047 FEO1 39 0.171 0.762 0.480 - 1T2047 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2047.itp b/package/ClayCode/data/data/UCS/TD21/T2047.itp deleted file mode 100644 index 778a287a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2047.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2047 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2047 OBO33 1 -1.180800 16.000000 - 2 ob 1 T2047 OB11 2 -1.050000 16.000000 - 3 obts 1 T2047 OBT22 3 -1.168800 16.000000 - 4 obos 1 T2047 OBO44 4 -1.180800 16.000000 - 5 obts 1 T2047 OBT23 5 -1.168800 16.000000 - 6 ob 1 T2047 OB41 6 -1.050000 16.000000 - 7 obts 1 T2047 OBT21 7 -1.168800 16.000000 - 8 ob 1 T2047 OB34 8 -1.050000 16.000000 - 9 ob 1 T2047 OB43 9 -1.050000 16.000000 - 10 obts 1 T2047 OBT12 10 -1.168800 16.000000 - 11 st 1 T2047 ST3 11 2.100000 28.090000 - 12 st 1 T2047 ST1 12 2.100000 28.090000 - 13 fet 1 T2047 FET2 13 1.575000 55.850000 - 14 st 1 T2047 ST4 14 2.100000 28.090000 - 15 obos 1 T2047 OBO77 15 -1.180800 16.000000 - 16 ob 1 T2047 OB55 16 -1.050000 16.000000 - 17 ob 1 T2047 OB66 17 -1.050000 16.000000 - 18 obos 1 T2047 OBO88 18 -1.180800 16.000000 - 19 ob 1 T2047 OB67 19 -1.050000 16.000000 - 20 ob 1 T2047 OB85 20 -1.050000 16.000000 - 21 ob 1 T2047 OB65 21 -1.050000 16.000000 - 22 ob 1 T2047 OB78 22 -1.050000 16.000000 - 23 ob 1 T2047 OB87 23 -1.050000 16.000000 - 24 ob 1 T2047 OB56 24 -1.050000 16.000000 - 25 st 1 T2047 ST7 25 2.100000 28.090000 - 26 st 1 T2047 ST5 26 2.100000 28.090000 - 27 st 1 T2047 ST6 27 2.100000 28.090000 - 28 st 1 T2047 ST8 28 2.100000 28.090000 - 29 ho 1 T2047 HO1 29 0.425000 1.008000 - 30 ho 1 T2047 HO2 30 0.425000 1.008000 - 31 ho 1 T2047 HO4 31 0.425000 1.008000 - 32 ho 1 T2047 HO3 32 0.425000 1.008000 - 33 ohs 1 T2047 OHS1 33 -1.080800 16.000000 - 34 oh 1 T2047 OH2 34 -0.950000 16.000000 - 35 ohs 1 T2047 OHS4 35 -1.080800 16.000000 - 36 oh 1 T2047 OH3 36 -0.950000 16.000000 - 37 mgo 1 T2047 MGO4 37 1.360000 24.310000 - 38 feo 1 T2047 FEO2 38 1.575000 55.850000 - 39 feo 1 T2047 FEO1 39 1.575000 55.850000 - 40 feo 1 T2047 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2048.gro b/package/ClayCode/data/data/UCS/TD21/T2048.gro deleted file mode 100644 index 126ad1ac..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2048.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2048 - 40 - 1T2048 OB33 1 0.049 0.285 0.590 - 1T2048 OB11 2 0.312 0.742 0.590 - 1T2048 OB22 3 0.049 0.629 0.590 - 1T2048OBT44 4 0.312 0.172 0.590 - 1T2048 OB23 5 0.009 0.457 0.796 - 1T2048OBT41 6 0.272 0.000 0.796 - 1T2048 OB21 7 -0.127 0.686 0.814 - 1T2048OBT34 8 0.137 0.229 0.814 - 1T2048OBT43 9 0.401 0.229 0.814 - 1T2048 OB12 10 0.137 0.686 0.814 - 1T2048 ST3 11 0.017 0.301 0.753 - 1T2048 ST1 12 0.281 0.758 0.753 - 1T2048 ST2 13 0.017 0.613 0.753 - 1T2048 FET4 14 0.281 0.156 0.753 - 1T2048 OB77 15 0.292 0.285 0.370 - 1T2048 OB55 16 0.029 0.742 0.370 - 1T2048OBT66 17 0.292 0.629 0.370 - 1T2048 OB88 18 0.029 0.172 0.370 - 1T2048OBT67 19 0.333 0.457 0.164 - 1T2048 OB85 20 0.069 0.000 0.164 - 1T2048OBT65 21 0.468 0.686 0.146 - 1T2048 OB78 22 0.204 0.229 0.146 - 1T2048 OB87 23 -0.060 0.229 0.146 - 1T2048OBT56 24 0.204 0.686 0.146 - 1T2048 ST7 25 0.324 0.301 0.207 - 1T2048 ST5 26 0.060 0.758 0.207 - 1T2048 FET6 27 0.324 0.613 0.207 - 1T2048 ST8 28 0.060 0.156 0.207 - 1T2048 HO1 29 0.183 0.000 0.583 - 1T2048 HO2 30 0.447 0.457 0.583 - 1T2048 HO4 31 0.158 0.000 0.377 - 1T2048 HO3 32 0.422 0.457 0.377 - 1T2048 OH1 33 0.084 0.000 0.583 - 1T2048 OH2 34 0.348 0.457 0.583 - 1T2048 OH4 35 0.257 0.000 0.377 - 1T2048 OH3 36 0.521 0.457 0.377 - 1T2048 FEO4 37 0.171 0.152 0.480 - 1T2048 FEO2 38 0.434 0.609 0.480 - 1T2048 FEO1 39 0.171 0.762 0.480 - 1T2048 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2048.itp b/package/ClayCode/data/data/UCS/TD21/T2048.itp deleted file mode 100644 index 7cf9e644..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2048.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2048 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2048 OB33 1 -1.049983 16.000000 - 2 ob 1 T2048 OB11 2 -1.049983 16.000000 - 3 ob 1 T2048 OB22 3 -1.049983 16.000000 - 4 obts 1 T2048 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2048 OB23 5 -1.049983 16.000000 - 6 obts 1 T2048 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2048 OB21 7 -1.049983 16.000000 - 8 obts 1 T2048 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2048 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2048 OB12 10 -1.049983 16.000000 - 11 st 1 T2048 ST3 11 2.100000 28.090000 - 12 st 1 T2048 ST1 12 2.100000 28.090000 - 13 st 1 T2048 ST2 13 2.100000 28.090000 - 14 fet 1 T2048 FET4 14 1.575000 55.850000 - 15 ob 1 T2048 OB77 15 -1.049983 16.000000 - 16 ob 1 T2048 OB55 16 -1.049983 16.000000 - 17 obts 1 T2048 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2048 OB88 18 -1.049983 16.000000 - 19 obts 1 T2048 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2048 OB85 20 -1.049983 16.000000 - 21 obts 1 T2048 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2048 OB78 22 -1.049983 16.000000 - 23 ob 1 T2048 OB87 23 -1.049983 16.000000 - 24 obts 1 T2048 OBT56 24 -1.168783 16.000000 - 25 st 1 T2048 ST7 25 2.100000 28.090000 - 26 st 1 T2048 ST5 26 2.100000 28.090000 - 27 fet 1 T2048 FET6 27 1.575000 55.850000 - 28 st 1 T2048 ST8 28 2.100000 28.090000 - 29 ho 1 T2048 HO1 29 0.425000 1.008000 - 30 ho 1 T2048 HO2 30 0.425000 1.008000 - 31 ho 1 T2048 HO4 31 0.425000 1.008000 - 32 ho 1 T2048 HO3 32 0.425000 1.008000 - 33 oh 1 T2048 OH1 33 -0.949985 16.000000 - 34 oh 1 T2048 OH2 34 -0.949985 16.000000 - 35 oh 1 T2048 OH4 35 -0.949985 16.000000 - 36 oh 1 T2048 OH3 36 -0.949985 16.000000 - 37 feo 1 T2048 FEO4 37 1.575000 55.850000 - 38 feo 1 T2048 FEO2 38 1.575000 55.850000 - 39 feo 1 T2048 FEO1 39 1.575000 55.850000 - 40 feo 1 T2048 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2049.gro b/package/ClayCode/data/data/UCS/TD21/T2049.gro deleted file mode 100644 index 57450fa9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2049.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2049 - 40 - 1T2049 OB33 1 0.049 0.285 0.590 - 1T2049 OB11 2 0.312 0.742 0.590 - 1T2049 OB22 3 0.049 0.629 0.590 - 1T2049OBT44 4 0.312 0.172 0.590 - 1T2049 OB23 5 0.009 0.457 0.796 - 1T2049OBT41 6 0.272 0.000 0.796 - 1T2049 OB21 7 -0.127 0.686 0.814 - 1T2049OBT34 8 0.137 0.229 0.814 - 1T2049OBT43 9 0.401 0.229 0.814 - 1T2049 OB12 10 0.137 0.686 0.814 - 1T2049 ST3 11 0.017 0.301 0.753 - 1T2049 ST1 12 0.281 0.758 0.753 - 1T2049 ST2 13 0.017 0.613 0.753 - 1T2049 FET4 14 0.281 0.156 0.753 - 1T2049 OB77 15 0.292 0.285 0.370 - 1T2049 OB55 16 0.029 0.742 0.370 - 1T2049 OB66 17 0.292 0.629 0.370 - 1T2049OBT88 18 0.029 0.172 0.370 - 1T2049 OB67 19 0.333 0.457 0.164 - 1T2049OBT85 20 0.069 0.000 0.164 - 1T2049 OB65 21 0.468 0.686 0.146 - 1T2049OBT78 22 0.204 0.229 0.146 - 1T2049OBT87 23 -0.060 0.229 0.146 - 1T2049 OB56 24 0.204 0.686 0.146 - 1T2049 ST7 25 0.324 0.301 0.207 - 1T2049 ST5 26 0.060 0.758 0.207 - 1T2049 ST6 27 0.324 0.613 0.207 - 1T2049 FET8 28 0.060 0.156 0.207 - 1T2049 HO1 29 0.183 0.000 0.583 - 1T2049 HO2 30 0.447 0.457 0.583 - 1T2049 HO4 31 0.158 0.000 0.377 - 1T2049 HO3 32 0.422 0.457 0.377 - 1T2049 OH1 33 0.084 0.000 0.583 - 1T2049 OH2 34 0.348 0.457 0.583 - 1T2049 OH4 35 0.257 0.000 0.377 - 1T2049 OH3 36 0.521 0.457 0.377 - 1T2049 FEO4 37 0.171 0.152 0.480 - 1T2049 FEO2 38 0.434 0.609 0.480 - 1T2049 FEO1 39 0.171 0.762 0.480 - 1T2049 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2049.itp b/package/ClayCode/data/data/UCS/TD21/T2049.itp deleted file mode 100644 index 5770e70b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2049.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2049 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2049 OB33 1 -1.049983 16.000000 - 2 ob 1 T2049 OB11 2 -1.049983 16.000000 - 3 ob 1 T2049 OB22 3 -1.049983 16.000000 - 4 obts 1 T2049 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2049 OB23 5 -1.049983 16.000000 - 6 obts 1 T2049 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2049 OB21 7 -1.049983 16.000000 - 8 obts 1 T2049 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2049 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2049 OB12 10 -1.049983 16.000000 - 11 st 1 T2049 ST3 11 2.100000 28.090000 - 12 st 1 T2049 ST1 12 2.100000 28.090000 - 13 st 1 T2049 ST2 13 2.100000 28.090000 - 14 fet 1 T2049 FET4 14 1.575000 55.850000 - 15 ob 1 T2049 OB77 15 -1.049983 16.000000 - 16 ob 1 T2049 OB55 16 -1.049983 16.000000 - 17 ob 1 T2049 OB66 17 -1.049983 16.000000 - 18 obts 1 T2049 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2049 OB67 19 -1.049983 16.000000 - 20 obts 1 T2049 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2049 OB65 21 -1.049983 16.000000 - 22 obts 1 T2049 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2049 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2049 OB56 24 -1.049983 16.000000 - 25 st 1 T2049 ST7 25 2.100000 28.090000 - 26 st 1 T2049 ST5 26 2.100000 28.090000 - 27 st 1 T2049 ST6 27 2.100000 28.090000 - 28 fet 1 T2049 FET8 28 1.575000 55.850000 - 29 ho 1 T2049 HO1 29 0.425000 1.008000 - 30 ho 1 T2049 HO2 30 0.425000 1.008000 - 31 ho 1 T2049 HO4 31 0.425000 1.008000 - 32 ho 1 T2049 HO3 32 0.425000 1.008000 - 33 oh 1 T2049 OH1 33 -0.949985 16.000000 - 34 oh 1 T2049 OH2 34 -0.949985 16.000000 - 35 oh 1 T2049 OH4 35 -0.949985 16.000000 - 36 oh 1 T2049 OH3 36 -0.949985 16.000000 - 37 feo 1 T2049 FEO4 37 1.575000 55.850000 - 38 feo 1 T2049 FEO2 38 1.575000 55.850000 - 39 feo 1 T2049 FEO1 39 1.575000 55.850000 - 40 feo 1 T2049 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2050.gro b/package/ClayCode/data/data/UCS/TD21/T2050.gro deleted file mode 100644 index 16d24be9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2050.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2050 - 40 - 1T2050 OB33 1 0.049 0.285 0.590 - 1T2050 OB11 2 0.312 0.742 0.590 - 1T2050 OB22 3 0.049 0.629 0.590 - 1T2050OBT44 4 0.312 0.172 0.590 - 1T2050 OB23 5 0.009 0.457 0.796 - 1T2050OBT41 6 0.272 0.000 0.796 - 1T2050 OB21 7 -0.127 0.686 0.814 - 1T2050OBT34 8 0.137 0.229 0.814 - 1T2050OBT43 9 0.401 0.229 0.814 - 1T2050 OB12 10 0.137 0.686 0.814 - 1T2050 ST3 11 0.017 0.301 0.753 - 1T2050 ST1 12 0.281 0.758 0.753 - 1T2050 ST2 13 0.017 0.613 0.753 - 1T2050 FET4 14 0.281 0.156 0.753 - 1T2050 OB77 15 0.292 0.285 0.370 - 1T2050 OB55 16 0.029 0.742 0.370 - 1T2050 OB66 17 0.292 0.629 0.370 - 1T2050 OB88 18 0.029 0.172 0.370 - 1T2050 OB67 19 0.333 0.457 0.164 - 1T2050 OB85 20 0.069 0.000 0.164 - 1T2050 OB65 21 0.468 0.686 0.146 - 1T2050 OB78 22 0.204 0.229 0.146 - 1T2050 OB87 23 -0.060 0.229 0.146 - 1T2050 OB56 24 0.204 0.686 0.146 - 1T2050 ST7 25 0.324 0.301 0.207 - 1T2050 ST5 26 0.060 0.758 0.207 - 1T2050 ST6 27 0.324 0.613 0.207 - 1T2050 ST8 28 0.060 0.156 0.207 - 1T2050 HO1 29 0.183 0.000 0.583 - 1T2050 HO2 30 0.447 0.457 0.583 - 1T2050 HO4 31 0.158 0.000 0.377 - 1T2050 HO3 32 0.422 0.457 0.377 - 1T2050 OH1 33 0.084 0.000 0.583 - 1T2050 OH2 34 0.348 0.457 0.583 - 1T2050 OH4 35 0.257 0.000 0.377 - 1T2050 OH3 36 0.521 0.457 0.377 - 1T2050 AO4 37 0.171 0.152 0.480 - 1T2050 FEO2 38 0.434 0.609 0.480 - 1T2050 FEO1 39 0.171 0.762 0.480 - 1T2050 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2050.itp b/package/ClayCode/data/data/UCS/TD21/T2050.itp deleted file mode 100644 index 4b095dc5..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2050.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2050 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2050 OB33 1 -1.049992 16.000000 - 2 ob 1 T2050 OB11 2 -1.049992 16.000000 - 3 ob 1 T2050 OB22 3 -1.049992 16.000000 - 4 obts 1 T2050 OBT44 4 -1.168792 16.000000 - 5 ob 1 T2050 OB23 5 -1.049992 16.000000 - 6 obts 1 T2050 OBT41 6 -1.168792 16.000000 - 7 ob 1 T2050 OB21 7 -1.049992 16.000000 - 8 obts 1 T2050 OBT34 8 -1.168792 16.000000 - 9 obts 1 T2050 OBT43 9 -1.168792 16.000000 - 10 ob 1 T2050 OB12 10 -1.049992 16.000000 - 11 st 1 T2050 ST3 11 2.100000 28.090000 - 12 st 1 T2050 ST1 12 2.100000 28.090000 - 13 st 1 T2050 ST2 13 2.100000 28.090000 - 14 fet 1 T2050 FET4 14 1.575000 55.850000 - 15 ob 1 T2050 OB77 15 -1.049992 16.000000 - 16 ob 1 T2050 OB55 16 -1.049992 16.000000 - 17 ob 1 T2050 OB66 17 -1.049992 16.000000 - 18 ob 1 T2050 OB88 18 -1.049992 16.000000 - 19 ob 1 T2050 OB67 19 -1.049992 16.000000 - 20 ob 1 T2050 OB85 20 -1.049992 16.000000 - 21 ob 1 T2050 OB65 21 -1.049992 16.000000 - 22 ob 1 T2050 OB78 22 -1.049992 16.000000 - 23 ob 1 T2050 OB87 23 -1.049992 16.000000 - 24 ob 1 T2050 OB56 24 -1.049992 16.000000 - 25 st 1 T2050 ST7 25 2.100000 28.090000 - 26 st 1 T2050 ST5 26 2.100000 28.090000 - 27 st 1 T2050 ST6 27 2.100000 28.090000 - 28 st 1 T2050 ST8 28 2.100000 28.090000 - 29 ho 1 T2050 HO1 29 0.425000 1.008000 - 30 ho 1 T2050 HO2 30 0.425000 1.008000 - 31 ho 1 T2050 HO4 31 0.425000 1.008000 - 32 ho 1 T2050 HO3 32 0.425000 1.008000 - 33 oh 1 T2050 OH1 33 -0.949990 16.000000 - 34 oh 1 T2050 OH2 34 -0.949990 16.000000 - 35 oh 1 T2050 OH4 35 -0.949990 16.000000 - 36 oh 1 T2050 OH3 36 -0.949990 16.000000 - 37 ao 1 T2050 AO4 37 1.575000 26.980000 - 38 feo 1 T2050 FEO2 38 1.575000 55.850000 - 39 feo 1 T2050 FEO1 39 1.575000 55.850000 - 40 feo 1 T2050 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2051.gro b/package/ClayCode/data/data/UCS/TD21/T2051.gro deleted file mode 100644 index c87cee7d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2051.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2051 - 40 - 1T2051OBO33 1 0.049 0.285 0.590 - 1T2051 OB11 2 0.312 0.742 0.590 - 1T2051 OB22 3 0.049 0.629 0.590 - 1T2051OBT44 4 0.312 0.172 0.590 - 1T2051 OB23 5 0.009 0.457 0.796 - 1T2051OBT41 6 0.272 0.000 0.796 - 1T2051 OB21 7 -0.127 0.686 0.814 - 1T2051OBT34 8 0.137 0.229 0.814 - 1T2051OBT43 9 0.401 0.229 0.814 - 1T2051 OB12 10 0.137 0.686 0.814 - 1T2051 ST3 11 0.017 0.301 0.753 - 1T2051 ST1 12 0.281 0.758 0.753 - 1T2051 ST2 13 0.017 0.613 0.753 - 1T2051 FET4 14 0.281 0.156 0.753 - 1T2051OBO77 15 0.292 0.285 0.370 - 1T2051 OB55 16 0.029 0.742 0.370 - 1T2051 OB66 17 0.292 0.629 0.370 - 1T2051OBO88 18 0.029 0.172 0.370 - 1T2051 OB67 19 0.333 0.457 0.164 - 1T2051 OB85 20 0.069 0.000 0.164 - 1T2051 OB65 21 0.468 0.686 0.146 - 1T2051 OB78 22 0.204 0.229 0.146 - 1T2051 OB87 23 -0.060 0.229 0.146 - 1T2051 OB56 24 0.204 0.686 0.146 - 1T2051 ST7 25 0.324 0.301 0.207 - 1T2051 ST5 26 0.060 0.758 0.207 - 1T2051 ST6 27 0.324 0.613 0.207 - 1T2051 ST8 28 0.060 0.156 0.207 - 1T2051 HO1 29 0.183 0.000 0.583 - 1T2051 HO2 30 0.447 0.457 0.583 - 1T2051 HO4 31 0.158 0.000 0.377 - 1T2051 HO3 32 0.422 0.457 0.377 - 1T2051 OHS1 33 0.084 0.000 0.583 - 1T2051 OH2 34 0.348 0.457 0.583 - 1T2051 OHS4 35 0.257 0.000 0.377 - 1T2051 OH3 36 0.521 0.457 0.377 - 1T2051 FE24 37 0.171 0.152 0.480 - 1T2051 FEO2 38 0.434 0.609 0.480 - 1T2051 FEO1 39 0.171 0.762 0.480 - 1T2051 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2051.itp b/package/ClayCode/data/data/UCS/TD21/T2051.itp deleted file mode 100644 index 9bfc68f3..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2051.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2051 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2051 OBO33 1 -1.186250 16.000000 - 2 ob 1 T2051 OB11 2 -1.055450 16.000000 - 3 ob 1 T2051 OB22 3 -1.055450 16.000000 - 4 obts 1 T2051 OBT44 4 -1.174250 16.000000 - 5 ob 1 T2051 OB23 5 -1.055450 16.000000 - 6 obts 1 T2051 OBT41 6 -1.174250 16.000000 - 7 ob 1 T2051 OB21 7 -1.055450 16.000000 - 8 obts 1 T2051 OBT34 8 -1.174250 16.000000 - 9 obts 1 T2051 OBT43 9 -1.174250 16.000000 - 10 ob 1 T2051 OB12 10 -1.055450 16.000000 - 11 st 1 T2051 ST3 11 2.100000 28.090000 - 12 st 1 T2051 ST1 12 2.100000 28.090000 - 13 st 1 T2051 ST2 13 2.100000 28.090000 - 14 fet 1 T2051 FET4 14 1.575000 55.850000 - 15 obos 1 T2051 OBO77 15 -1.186250 16.000000 - 16 ob 1 T2051 OB55 16 -1.055450 16.000000 - 17 ob 1 T2051 OB66 17 -1.055450 16.000000 - 18 obos 1 T2051 OBO88 18 -1.186250 16.000000 - 19 ob 1 T2051 OB67 19 -1.055450 16.000000 - 20 ob 1 T2051 OB85 20 -1.055450 16.000000 - 21 ob 1 T2051 OB65 21 -1.055450 16.000000 - 22 ob 1 T2051 OB78 22 -1.055450 16.000000 - 23 ob 1 T2051 OB87 23 -1.055450 16.000000 - 24 ob 1 T2051 OB56 24 -1.055450 16.000000 - 25 st 1 T2051 ST7 25 2.100000 28.090000 - 26 st 1 T2051 ST5 26 2.100000 28.090000 - 27 st 1 T2051 ST6 27 2.100000 28.090000 - 28 st 1 T2051 ST8 28 2.100000 28.090000 - 29 ho 1 T2051 HO1 29 0.425000 1.008000 - 30 ho 1 T2051 HO2 30 0.425000 1.008000 - 31 ho 1 T2051 HO4 31 0.425000 1.008000 - 32 ho 1 T2051 HO3 32 0.425000 1.008000 - 33 ohs 1 T2051 OHS1 33 -1.086250 16.000000 - 34 oh 1 T2051 OH2 34 -0.955450 16.000000 - 35 ohs 1 T2051 OHS4 35 -1.086250 16.000000 - 36 oh 1 T2051 OH3 36 -0.955450 16.000000 - 37 fe2 1 T2051 FE24 37 1.360000 55.850000 - 38 feo 1 T2051 FEO2 38 1.575000 55.850000 - 39 feo 1 T2051 FEO1 39 1.575000 55.850000 - 40 feo 1 T2051 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2052.gro b/package/ClayCode/data/data/UCS/TD21/T2052.gro deleted file mode 100644 index 91d5cb57..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2052.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2052 - 40 - 1T2052OBO33 1 0.049 0.285 0.590 - 1T2052 OB11 2 0.312 0.742 0.590 - 1T2052 OB22 3 0.049 0.629 0.590 - 1T2052OBT44 4 0.312 0.172 0.590 - 1T2052 OB23 5 0.009 0.457 0.796 - 1T2052OBT41 6 0.272 0.000 0.796 - 1T2052 OB21 7 -0.127 0.686 0.814 - 1T2052OBT34 8 0.137 0.229 0.814 - 1T2052OBT43 9 0.401 0.229 0.814 - 1T2052 OB12 10 0.137 0.686 0.814 - 1T2052 ST3 11 0.017 0.301 0.753 - 1T2052 ST1 12 0.281 0.758 0.753 - 1T2052 ST2 13 0.017 0.613 0.753 - 1T2052 FET4 14 0.281 0.156 0.753 - 1T2052OBO77 15 0.292 0.285 0.370 - 1T2052 OB55 16 0.029 0.742 0.370 - 1T2052 OB66 17 0.292 0.629 0.370 - 1T2052OBO88 18 0.029 0.172 0.370 - 1T2052 OB67 19 0.333 0.457 0.164 - 1T2052 OB85 20 0.069 0.000 0.164 - 1T2052 OB65 21 0.468 0.686 0.146 - 1T2052 OB78 22 0.204 0.229 0.146 - 1T2052 OB87 23 -0.060 0.229 0.146 - 1T2052 OB56 24 0.204 0.686 0.146 - 1T2052 ST7 25 0.324 0.301 0.207 - 1T2052 ST5 26 0.060 0.758 0.207 - 1T2052 ST6 27 0.324 0.613 0.207 - 1T2052 ST8 28 0.060 0.156 0.207 - 1T2052 HO1 29 0.183 0.000 0.583 - 1T2052 HO2 30 0.447 0.457 0.583 - 1T2052 HO4 31 0.158 0.000 0.377 - 1T2052 HO3 32 0.422 0.457 0.377 - 1T2052 OHS1 33 0.084 0.000 0.583 - 1T2052 OH2 34 0.348 0.457 0.583 - 1T2052 OHS4 35 0.257 0.000 0.377 - 1T2052 OH3 36 0.521 0.457 0.377 - 1T2052 MGO4 37 0.171 0.152 0.480 - 1T2052 FEO2 38 0.434 0.609 0.480 - 1T2052 FEO1 39 0.171 0.762 0.480 - 1T2052 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2052.itp b/package/ClayCode/data/data/UCS/TD21/T2052.itp deleted file mode 100644 index e6bd52e9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2052.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2052 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2052 OBO33 1 -1.186250 16.000000 - 2 ob 1 T2052 OB11 2 -1.055450 16.000000 - 3 ob 1 T2052 OB22 3 -1.055450 16.000000 - 4 obts 1 T2052 OBT44 4 -1.174250 16.000000 - 5 ob 1 T2052 OB23 5 -1.055450 16.000000 - 6 obts 1 T2052 OBT41 6 -1.174250 16.000000 - 7 ob 1 T2052 OB21 7 -1.055450 16.000000 - 8 obts 1 T2052 OBT34 8 -1.174250 16.000000 - 9 obts 1 T2052 OBT43 9 -1.174250 16.000000 - 10 ob 1 T2052 OB12 10 -1.055450 16.000000 - 11 st 1 T2052 ST3 11 2.100000 28.090000 - 12 st 1 T2052 ST1 12 2.100000 28.090000 - 13 st 1 T2052 ST2 13 2.100000 28.090000 - 14 fet 1 T2052 FET4 14 1.575000 55.850000 - 15 obos 1 T2052 OBO77 15 -1.186250 16.000000 - 16 ob 1 T2052 OB55 16 -1.055450 16.000000 - 17 ob 1 T2052 OB66 17 -1.055450 16.000000 - 18 obos 1 T2052 OBO88 18 -1.186250 16.000000 - 19 ob 1 T2052 OB67 19 -1.055450 16.000000 - 20 ob 1 T2052 OB85 20 -1.055450 16.000000 - 21 ob 1 T2052 OB65 21 -1.055450 16.000000 - 22 ob 1 T2052 OB78 22 -1.055450 16.000000 - 23 ob 1 T2052 OB87 23 -1.055450 16.000000 - 24 ob 1 T2052 OB56 24 -1.055450 16.000000 - 25 st 1 T2052 ST7 25 2.100000 28.090000 - 26 st 1 T2052 ST5 26 2.100000 28.090000 - 27 st 1 T2052 ST6 27 2.100000 28.090000 - 28 st 1 T2052 ST8 28 2.100000 28.090000 - 29 ho 1 T2052 HO1 29 0.425000 1.008000 - 30 ho 1 T2052 HO2 30 0.425000 1.008000 - 31 ho 1 T2052 HO4 31 0.425000 1.008000 - 32 ho 1 T2052 HO3 32 0.425000 1.008000 - 33 ohs 1 T2052 OHS1 33 -1.086250 16.000000 - 34 oh 1 T2052 OH2 34 -0.955450 16.000000 - 35 ohs 1 T2052 OHS4 35 -1.086250 16.000000 - 36 oh 1 T2052 OH3 36 -0.955450 16.000000 - 37 mgo 1 T2052 MGO4 37 1.360000 24.310000 - 38 feo 1 T2052 FEO2 38 1.575000 55.850000 - 39 feo 1 T2052 FEO1 39 1.575000 55.850000 - 40 feo 1 T2052 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2053.gro b/package/ClayCode/data/data/UCS/TD21/T2053.gro deleted file mode 100644 index 2bff60a7..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2053.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2053 - 40 - 1T2053 OB33 1 0.049 0.285 0.590 - 1T2053 OB11 2 0.312 0.742 0.590 - 1T2053 OB22 3 0.049 0.629 0.590 - 1T2053 OB44 4 0.312 0.172 0.590 - 1T2053 OB23 5 0.009 0.457 0.796 - 1T2053 OB41 6 0.272 0.000 0.796 - 1T2053 OB21 7 -0.127 0.686 0.814 - 1T2053 OB34 8 0.137 0.229 0.814 - 1T2053 OB43 9 0.401 0.229 0.814 - 1T2053 OB12 10 0.137 0.686 0.814 - 1T2053 ST3 11 0.017 0.301 0.753 - 1T2053 ST1 12 0.281 0.758 0.753 - 1T2053 ST2 13 0.017 0.613 0.753 - 1T2053 ST4 14 0.281 0.156 0.753 - 1T2053 OB77 15 0.292 0.285 0.370 - 1T2053 OB55 16 0.029 0.742 0.370 - 1T2053OBT66 17 0.292 0.629 0.370 - 1T2053OBT88 18 0.029 0.172 0.370 - 1T2053OBT67 19 0.333 0.457 0.164 - 1T2053OBT85 20 0.069 0.000 0.164 - 1T2053OBT65 21 0.468 0.686 0.146 - 1T2053OBT78 22 0.204 0.229 0.146 - 1T2053OBT87 23 -0.060 0.229 0.146 - 1T2053OBT56 24 0.204 0.686 0.146 - 1T2053 ST7 25 0.324 0.301 0.207 - 1T2053 ST5 26 0.060 0.758 0.207 - 1T2053 FET6 27 0.324 0.613 0.207 - 1T2053 FET8 28 0.060 0.156 0.207 - 1T2053 HO1 29 0.183 0.000 0.583 - 1T2053 HO2 30 0.447 0.457 0.583 - 1T2053 HO4 31 0.158 0.000 0.377 - 1T2053 HO3 32 0.422 0.457 0.377 - 1T2053 OH1 33 0.084 0.000 0.583 - 1T2053 OH2 34 0.348 0.457 0.583 - 1T2053 OH4 35 0.257 0.000 0.377 - 1T2053 OH3 36 0.521 0.457 0.377 - 1T2053 FEO4 37 0.171 0.152 0.480 - 1T2053 FEO2 38 0.434 0.609 0.480 - 1T2053 FEO1 39 0.171 0.762 0.480 - 1T2053 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2053.itp b/package/ClayCode/data/data/UCS/TD21/T2053.itp deleted file mode 100644 index 43abd5b9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2053.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2053 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2053 OB33 1 -1.049983 16.000000 - 2 ob 1 T2053 OB11 2 -1.049983 16.000000 - 3 ob 1 T2053 OB22 3 -1.049983 16.000000 - 4 ob 1 T2053 OB44 4 -1.049983 16.000000 - 5 ob 1 T2053 OB23 5 -1.049983 16.000000 - 6 ob 1 T2053 OB41 6 -1.049983 16.000000 - 7 ob 1 T2053 OB21 7 -1.049983 16.000000 - 8 ob 1 T2053 OB34 8 -1.049983 16.000000 - 9 ob 1 T2053 OB43 9 -1.049983 16.000000 - 10 ob 1 T2053 OB12 10 -1.049983 16.000000 - 11 st 1 T2053 ST3 11 2.100000 28.090000 - 12 st 1 T2053 ST1 12 2.100000 28.090000 - 13 st 1 T2053 ST2 13 2.100000 28.090000 - 14 st 1 T2053 ST4 14 2.100000 28.090000 - 15 ob 1 T2053 OB77 15 -1.049983 16.000000 - 16 ob 1 T2053 OB55 16 -1.049983 16.000000 - 17 obts 1 T2053 OBT66 17 -1.168783 16.000000 - 18 obts 1 T2053 OBT88 18 -1.168783 16.000000 - 19 obts 1 T2053 OBT67 19 -1.168783 16.000000 - 20 obts 1 T2053 OBT85 20 -1.168783 16.000000 - 21 obts 1 T2053 OBT65 21 -1.168783 16.000000 - 22 obts 1 T2053 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2053 OBT87 23 -1.168783 16.000000 - 24 obts 1 T2053 OBT56 24 -1.168783 16.000000 - 25 st 1 T2053 ST7 25 2.100000 28.090000 - 26 st 1 T2053 ST5 26 2.100000 28.090000 - 27 fet 1 T2053 FET6 27 1.575000 55.850000 - 28 fet 1 T2053 FET8 28 1.575000 55.850000 - 29 ho 1 T2053 HO1 29 0.425000 1.008000 - 30 ho 1 T2053 HO2 30 0.425000 1.008000 - 31 ho 1 T2053 HO4 31 0.425000 1.008000 - 32 ho 1 T2053 HO3 32 0.425000 1.008000 - 33 oh 1 T2053 OH1 33 -0.949985 16.000000 - 34 oh 1 T2053 OH2 34 -0.949985 16.000000 - 35 oh 1 T2053 OH4 35 -0.949985 16.000000 - 36 oh 1 T2053 OH3 36 -0.949985 16.000000 - 37 feo 1 T2053 FEO4 37 1.575000 55.850000 - 38 feo 1 T2053 FEO2 38 1.575000 55.850000 - 39 feo 1 T2053 FEO1 39 1.575000 55.850000 - 40 feo 1 T2053 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2054.gro b/package/ClayCode/data/data/UCS/TD21/T2054.gro deleted file mode 100644 index 931fd7cf..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2054.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2054 - 40 - 1T2054 OB33 1 0.049 0.285 0.590 - 1T2054 OB11 2 0.312 0.742 0.590 - 1T2054 OB22 3 0.049 0.629 0.590 - 1T2054 OB44 4 0.312 0.172 0.590 - 1T2054 OB23 5 0.009 0.457 0.796 - 1T2054 OB41 6 0.272 0.000 0.796 - 1T2054 OB21 7 -0.127 0.686 0.814 - 1T2054 OB34 8 0.137 0.229 0.814 - 1T2054 OB43 9 0.401 0.229 0.814 - 1T2054 OB12 10 0.137 0.686 0.814 - 1T2054 ST3 11 0.017 0.301 0.753 - 1T2054 ST1 12 0.281 0.758 0.753 - 1T2054 ST2 13 0.017 0.613 0.753 - 1T2054 ST4 14 0.281 0.156 0.753 - 1T2054 OB77 15 0.292 0.285 0.370 - 1T2054 OB55 16 0.029 0.742 0.370 - 1T2054OBT66 17 0.292 0.629 0.370 - 1T2054 OB88 18 0.029 0.172 0.370 - 1T2054OBT67 19 0.333 0.457 0.164 - 1T2054 OB85 20 0.069 0.000 0.164 - 1T2054OBT65 21 0.468 0.686 0.146 - 1T2054 OB78 22 0.204 0.229 0.146 - 1T2054 OB87 23 -0.060 0.229 0.146 - 1T2054OBT56 24 0.204 0.686 0.146 - 1T2054 ST7 25 0.324 0.301 0.207 - 1T2054 ST5 26 0.060 0.758 0.207 - 1T2054 FET6 27 0.324 0.613 0.207 - 1T2054 ST8 28 0.060 0.156 0.207 - 1T2054 HO1 29 0.183 0.000 0.583 - 1T2054 HO2 30 0.447 0.457 0.583 - 1T2054 HO4 31 0.158 0.000 0.377 - 1T2054 HO3 32 0.422 0.457 0.377 - 1T2054 OH1 33 0.084 0.000 0.583 - 1T2054 OH2 34 0.348 0.457 0.583 - 1T2054 OH4 35 0.257 0.000 0.377 - 1T2054 OH3 36 0.521 0.457 0.377 - 1T2054 AO4 37 0.171 0.152 0.480 - 1T2054 FEO2 38 0.434 0.609 0.480 - 1T2054 FEO1 39 0.171 0.762 0.480 - 1T2054 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2054.itp b/package/ClayCode/data/data/UCS/TD21/T2054.itp deleted file mode 100644 index f9c3c2f6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2054.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2054 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2054 OB33 1 -1.049992 16.000000 - 2 ob 1 T2054 OB11 2 -1.049992 16.000000 - 3 ob 1 T2054 OB22 3 -1.049992 16.000000 - 4 ob 1 T2054 OB44 4 -1.049992 16.000000 - 5 ob 1 T2054 OB23 5 -1.049992 16.000000 - 6 ob 1 T2054 OB41 6 -1.049992 16.000000 - 7 ob 1 T2054 OB21 7 -1.049992 16.000000 - 8 ob 1 T2054 OB34 8 -1.049992 16.000000 - 9 ob 1 T2054 OB43 9 -1.049992 16.000000 - 10 ob 1 T2054 OB12 10 -1.049992 16.000000 - 11 st 1 T2054 ST3 11 2.100000 28.090000 - 12 st 1 T2054 ST1 12 2.100000 28.090000 - 13 st 1 T2054 ST2 13 2.100000 28.090000 - 14 st 1 T2054 ST4 14 2.100000 28.090000 - 15 ob 1 T2054 OB77 15 -1.049992 16.000000 - 16 ob 1 T2054 OB55 16 -1.049992 16.000000 - 17 obts 1 T2054 OBT66 17 -1.168792 16.000000 - 18 ob 1 T2054 OB88 18 -1.049992 16.000000 - 19 obts 1 T2054 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2054 OB85 20 -1.049992 16.000000 - 21 obts 1 T2054 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2054 OB78 22 -1.049992 16.000000 - 23 ob 1 T2054 OB87 23 -1.049992 16.000000 - 24 obts 1 T2054 OBT56 24 -1.168792 16.000000 - 25 st 1 T2054 ST7 25 2.100000 28.090000 - 26 st 1 T2054 ST5 26 2.100000 28.090000 - 27 fet 1 T2054 FET6 27 1.575000 55.850000 - 28 st 1 T2054 ST8 28 2.100000 28.090000 - 29 ho 1 T2054 HO1 29 0.425000 1.008000 - 30 ho 1 T2054 HO2 30 0.425000 1.008000 - 31 ho 1 T2054 HO4 31 0.425000 1.008000 - 32 ho 1 T2054 HO3 32 0.425000 1.008000 - 33 oh 1 T2054 OH1 33 -0.949990 16.000000 - 34 oh 1 T2054 OH2 34 -0.949990 16.000000 - 35 oh 1 T2054 OH4 35 -0.949990 16.000000 - 36 oh 1 T2054 OH3 36 -0.949990 16.000000 - 37 ao 1 T2054 AO4 37 1.575000 26.980000 - 38 feo 1 T2054 FEO2 38 1.575000 55.850000 - 39 feo 1 T2054 FEO1 39 1.575000 55.850000 - 40 feo 1 T2054 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2055.gro b/package/ClayCode/data/data/UCS/TD21/T2055.gro deleted file mode 100644 index 913f4eee..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2055.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2055 - 40 - 1T2055OBO33 1 0.049 0.285 0.590 - 1T2055 OB11 2 0.312 0.742 0.590 - 1T2055 OB22 3 0.049 0.629 0.590 - 1T2055OBO44 4 0.312 0.172 0.590 - 1T2055 OB23 5 0.009 0.457 0.796 - 1T2055 OB41 6 0.272 0.000 0.796 - 1T2055 OB21 7 -0.127 0.686 0.814 - 1T2055 OB34 8 0.137 0.229 0.814 - 1T2055 OB43 9 0.401 0.229 0.814 - 1T2055 OB12 10 0.137 0.686 0.814 - 1T2055 ST3 11 0.017 0.301 0.753 - 1T2055 ST1 12 0.281 0.758 0.753 - 1T2055 ST2 13 0.017 0.613 0.753 - 1T2055 ST4 14 0.281 0.156 0.753 - 1T2055OBO77 15 0.292 0.285 0.370 - 1T2055 OB55 16 0.029 0.742 0.370 - 1T2055OBT66 17 0.292 0.629 0.370 - 1T2055OBO88 18 0.029 0.172 0.370 - 1T2055OBT67 19 0.333 0.457 0.164 - 1T2055 OB85 20 0.069 0.000 0.164 - 1T2055OBT65 21 0.468 0.686 0.146 - 1T2055 OB78 22 0.204 0.229 0.146 - 1T2055 OB87 23 -0.060 0.229 0.146 - 1T2055OBT56 24 0.204 0.686 0.146 - 1T2055 ST7 25 0.324 0.301 0.207 - 1T2055 ST5 26 0.060 0.758 0.207 - 1T2055 FET6 27 0.324 0.613 0.207 - 1T2055 ST8 28 0.060 0.156 0.207 - 1T2055 HO1 29 0.183 0.000 0.583 - 1T2055 HO2 30 0.447 0.457 0.583 - 1T2055 HO4 31 0.158 0.000 0.377 - 1T2055 HO3 32 0.422 0.457 0.377 - 1T2055 OHS1 33 0.084 0.000 0.583 - 1T2055 OH2 34 0.348 0.457 0.583 - 1T2055 OHS4 35 0.257 0.000 0.377 - 1T2055 OH3 36 0.521 0.457 0.377 - 1T2055 FE24 37 0.171 0.152 0.480 - 1T2055 FEO2 38 0.434 0.609 0.480 - 1T2055 FEO1 39 0.171 0.762 0.480 - 1T2055 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2055.itp b/package/ClayCode/data/data/UCS/TD21/T2055.itp deleted file mode 100644 index ad09ee5d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2055.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2055 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2055 OBO33 1 -1.180800 16.000000 - 2 ob 1 T2055 OB11 2 -1.050000 16.000000 - 3 ob 1 T2055 OB22 3 -1.050000 16.000000 - 4 obos 1 T2055 OBO44 4 -1.180800 16.000000 - 5 ob 1 T2055 OB23 5 -1.050000 16.000000 - 6 ob 1 T2055 OB41 6 -1.050000 16.000000 - 7 ob 1 T2055 OB21 7 -1.050000 16.000000 - 8 ob 1 T2055 OB34 8 -1.050000 16.000000 - 9 ob 1 T2055 OB43 9 -1.050000 16.000000 - 10 ob 1 T2055 OB12 10 -1.050000 16.000000 - 11 st 1 T2055 ST3 11 2.100000 28.090000 - 12 st 1 T2055 ST1 12 2.100000 28.090000 - 13 st 1 T2055 ST2 13 2.100000 28.090000 - 14 st 1 T2055 ST4 14 2.100000 28.090000 - 15 obos 1 T2055 OBO77 15 -1.180800 16.000000 - 16 ob 1 T2055 OB55 16 -1.050000 16.000000 - 17 obts 1 T2055 OBT66 17 -1.168800 16.000000 - 18 obos 1 T2055 OBO88 18 -1.180800 16.000000 - 19 obts 1 T2055 OBT67 19 -1.168800 16.000000 - 20 ob 1 T2055 OB85 20 -1.050000 16.000000 - 21 obts 1 T2055 OBT65 21 -1.168800 16.000000 - 22 ob 1 T2055 OB78 22 -1.050000 16.000000 - 23 ob 1 T2055 OB87 23 -1.050000 16.000000 - 24 obts 1 T2055 OBT56 24 -1.168800 16.000000 - 25 st 1 T2055 ST7 25 2.100000 28.090000 - 26 st 1 T2055 ST5 26 2.100000 28.090000 - 27 fet 1 T2055 FET6 27 1.575000 55.850000 - 28 st 1 T2055 ST8 28 2.100000 28.090000 - 29 ho 1 T2055 HO1 29 0.425000 1.008000 - 30 ho 1 T2055 HO2 30 0.425000 1.008000 - 31 ho 1 T2055 HO4 31 0.425000 1.008000 - 32 ho 1 T2055 HO3 32 0.425000 1.008000 - 33 ohs 1 T2055 OHS1 33 -1.080800 16.000000 - 34 oh 1 T2055 OH2 34 -0.950000 16.000000 - 35 ohs 1 T2055 OHS4 35 -1.080800 16.000000 - 36 oh 1 T2055 OH3 36 -0.950000 16.000000 - 37 fe2 1 T2055 FE24 37 1.360000 55.850000 - 38 feo 1 T2055 FEO2 38 1.575000 55.850000 - 39 feo 1 T2055 FEO1 39 1.575000 55.850000 - 40 feo 1 T2055 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2056.gro b/package/ClayCode/data/data/UCS/TD21/T2056.gro deleted file mode 100644 index 9f72527f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2056.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2056 - 40 - 1T2056OBO33 1 0.049 0.285 0.590 - 1T2056 OB11 2 0.312 0.742 0.590 - 1T2056 OB22 3 0.049 0.629 0.590 - 1T2056OBO44 4 0.312 0.172 0.590 - 1T2056 OB23 5 0.009 0.457 0.796 - 1T2056 OB41 6 0.272 0.000 0.796 - 1T2056 OB21 7 -0.127 0.686 0.814 - 1T2056 OB34 8 0.137 0.229 0.814 - 1T2056 OB43 9 0.401 0.229 0.814 - 1T2056 OB12 10 0.137 0.686 0.814 - 1T2056 ST3 11 0.017 0.301 0.753 - 1T2056 ST1 12 0.281 0.758 0.753 - 1T2056 ST2 13 0.017 0.613 0.753 - 1T2056 ST4 14 0.281 0.156 0.753 - 1T2056OBO77 15 0.292 0.285 0.370 - 1T2056 OB55 16 0.029 0.742 0.370 - 1T2056OBT66 17 0.292 0.629 0.370 - 1T2056OBO88 18 0.029 0.172 0.370 - 1T2056OBT67 19 0.333 0.457 0.164 - 1T2056 OB85 20 0.069 0.000 0.164 - 1T2056OBT65 21 0.468 0.686 0.146 - 1T2056 OB78 22 0.204 0.229 0.146 - 1T2056 OB87 23 -0.060 0.229 0.146 - 1T2056OBT56 24 0.204 0.686 0.146 - 1T2056 ST7 25 0.324 0.301 0.207 - 1T2056 ST5 26 0.060 0.758 0.207 - 1T2056 FET6 27 0.324 0.613 0.207 - 1T2056 ST8 28 0.060 0.156 0.207 - 1T2056 HO1 29 0.183 0.000 0.583 - 1T2056 HO2 30 0.447 0.457 0.583 - 1T2056 HO4 31 0.158 0.000 0.377 - 1T2056 HO3 32 0.422 0.457 0.377 - 1T2056 OHS1 33 0.084 0.000 0.583 - 1T2056 OH2 34 0.348 0.457 0.583 - 1T2056 OHS4 35 0.257 0.000 0.377 - 1T2056 OH3 36 0.521 0.457 0.377 - 1T2056 MGO4 37 0.171 0.152 0.480 - 1T2056 FEO2 38 0.434 0.609 0.480 - 1T2056 FEO1 39 0.171 0.762 0.480 - 1T2056 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2056.itp b/package/ClayCode/data/data/UCS/TD21/T2056.itp deleted file mode 100644 index 79502b0e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2056.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2056 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2056 OBO33 1 -1.180800 16.000000 - 2 ob 1 T2056 OB11 2 -1.050000 16.000000 - 3 ob 1 T2056 OB22 3 -1.050000 16.000000 - 4 obos 1 T2056 OBO44 4 -1.180800 16.000000 - 5 ob 1 T2056 OB23 5 -1.050000 16.000000 - 6 ob 1 T2056 OB41 6 -1.050000 16.000000 - 7 ob 1 T2056 OB21 7 -1.050000 16.000000 - 8 ob 1 T2056 OB34 8 -1.050000 16.000000 - 9 ob 1 T2056 OB43 9 -1.050000 16.000000 - 10 ob 1 T2056 OB12 10 -1.050000 16.000000 - 11 st 1 T2056 ST3 11 2.100000 28.090000 - 12 st 1 T2056 ST1 12 2.100000 28.090000 - 13 st 1 T2056 ST2 13 2.100000 28.090000 - 14 st 1 T2056 ST4 14 2.100000 28.090000 - 15 obos 1 T2056 OBO77 15 -1.180800 16.000000 - 16 ob 1 T2056 OB55 16 -1.050000 16.000000 - 17 obts 1 T2056 OBT66 17 -1.168800 16.000000 - 18 obos 1 T2056 OBO88 18 -1.180800 16.000000 - 19 obts 1 T2056 OBT67 19 -1.168800 16.000000 - 20 ob 1 T2056 OB85 20 -1.050000 16.000000 - 21 obts 1 T2056 OBT65 21 -1.168800 16.000000 - 22 ob 1 T2056 OB78 22 -1.050000 16.000000 - 23 ob 1 T2056 OB87 23 -1.050000 16.000000 - 24 obts 1 T2056 OBT56 24 -1.168800 16.000000 - 25 st 1 T2056 ST7 25 2.100000 28.090000 - 26 st 1 T2056 ST5 26 2.100000 28.090000 - 27 fet 1 T2056 FET6 27 1.575000 55.850000 - 28 st 1 T2056 ST8 28 2.100000 28.090000 - 29 ho 1 T2056 HO1 29 0.425000 1.008000 - 30 ho 1 T2056 HO2 30 0.425000 1.008000 - 31 ho 1 T2056 HO4 31 0.425000 1.008000 - 32 ho 1 T2056 HO3 32 0.425000 1.008000 - 33 ohs 1 T2056 OHS1 33 -1.080800 16.000000 - 34 oh 1 T2056 OH2 34 -0.950000 16.000000 - 35 ohs 1 T2056 OHS4 35 -1.080800 16.000000 - 36 oh 1 T2056 OH3 36 -0.950000 16.000000 - 37 mgo 1 T2056 MGO4 37 1.360000 24.310000 - 38 feo 1 T2056 FEO2 38 1.575000 55.850000 - 39 feo 1 T2056 FEO1 39 1.575000 55.850000 - 40 feo 1 T2056 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2057.gro b/package/ClayCode/data/data/UCS/TD21/T2057.gro deleted file mode 100644 index 2bb32641..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2057.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2057 - 40 - 1T2057 OB33 1 0.049 0.285 0.590 - 1T2057 OB11 2 0.312 0.742 0.590 - 1T2057 OB22 3 0.049 0.629 0.590 - 1T2057 OB44 4 0.312 0.172 0.590 - 1T2057 OB23 5 0.009 0.457 0.796 - 1T2057 OB41 6 0.272 0.000 0.796 - 1T2057 OB21 7 -0.127 0.686 0.814 - 1T2057 OB34 8 0.137 0.229 0.814 - 1T2057 OB43 9 0.401 0.229 0.814 - 1T2057 OB12 10 0.137 0.686 0.814 - 1T2057 ST3 11 0.017 0.301 0.753 - 1T2057 ST1 12 0.281 0.758 0.753 - 1T2057 ST2 13 0.017 0.613 0.753 - 1T2057 ST4 14 0.281 0.156 0.753 - 1T2057 OB77 15 0.292 0.285 0.370 - 1T2057 OB55 16 0.029 0.742 0.370 - 1T2057 OB66 17 0.292 0.629 0.370 - 1T2057OBT88 18 0.029 0.172 0.370 - 1T2057 OB67 19 0.333 0.457 0.164 - 1T2057OBT85 20 0.069 0.000 0.164 - 1T2057 OB65 21 0.468 0.686 0.146 - 1T2057OBT78 22 0.204 0.229 0.146 - 1T2057OBT87 23 -0.060 0.229 0.146 - 1T2057 OB56 24 0.204 0.686 0.146 - 1T2057 ST7 25 0.324 0.301 0.207 - 1T2057 ST5 26 0.060 0.758 0.207 - 1T2057 ST6 27 0.324 0.613 0.207 - 1T2057 FET8 28 0.060 0.156 0.207 - 1T2057 HO1 29 0.183 0.000 0.583 - 1T2057 HO2 30 0.447 0.457 0.583 - 1T2057 HO4 31 0.158 0.000 0.377 - 1T2057 HO3 32 0.422 0.457 0.377 - 1T2057 OH1 33 0.084 0.000 0.583 - 1T2057 OH2 34 0.348 0.457 0.583 - 1T2057 OH4 35 0.257 0.000 0.377 - 1T2057 OH3 36 0.521 0.457 0.377 - 1T2057 AO4 37 0.171 0.152 0.480 - 1T2057 FEO2 38 0.434 0.609 0.480 - 1T2057 FEO1 39 0.171 0.762 0.480 - 1T2057 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2057.itp b/package/ClayCode/data/data/UCS/TD21/T2057.itp deleted file mode 100644 index e3762406..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2057.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2057 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2057 OB33 1 -1.049992 16.000000 - 2 ob 1 T2057 OB11 2 -1.049992 16.000000 - 3 ob 1 T2057 OB22 3 -1.049992 16.000000 - 4 ob 1 T2057 OB44 4 -1.049992 16.000000 - 5 ob 1 T2057 OB23 5 -1.049992 16.000000 - 6 ob 1 T2057 OB41 6 -1.049992 16.000000 - 7 ob 1 T2057 OB21 7 -1.049992 16.000000 - 8 ob 1 T2057 OB34 8 -1.049992 16.000000 - 9 ob 1 T2057 OB43 9 -1.049992 16.000000 - 10 ob 1 T2057 OB12 10 -1.049992 16.000000 - 11 st 1 T2057 ST3 11 2.100000 28.090000 - 12 st 1 T2057 ST1 12 2.100000 28.090000 - 13 st 1 T2057 ST2 13 2.100000 28.090000 - 14 st 1 T2057 ST4 14 2.100000 28.090000 - 15 ob 1 T2057 OB77 15 -1.049992 16.000000 - 16 ob 1 T2057 OB55 16 -1.049992 16.000000 - 17 ob 1 T2057 OB66 17 -1.049992 16.000000 - 18 obts 1 T2057 OBT88 18 -1.168792 16.000000 - 19 ob 1 T2057 OB67 19 -1.049992 16.000000 - 20 obts 1 T2057 OBT85 20 -1.168792 16.000000 - 21 ob 1 T2057 OB65 21 -1.049992 16.000000 - 22 obts 1 T2057 OBT78 22 -1.168792 16.000000 - 23 obts 1 T2057 OBT87 23 -1.168792 16.000000 - 24 ob 1 T2057 OB56 24 -1.049992 16.000000 - 25 st 1 T2057 ST7 25 2.100000 28.090000 - 26 st 1 T2057 ST5 26 2.100000 28.090000 - 27 st 1 T2057 ST6 27 2.100000 28.090000 - 28 fet 1 T2057 FET8 28 1.575000 55.850000 - 29 ho 1 T2057 HO1 29 0.425000 1.008000 - 30 ho 1 T2057 HO2 30 0.425000 1.008000 - 31 ho 1 T2057 HO4 31 0.425000 1.008000 - 32 ho 1 T2057 HO3 32 0.425000 1.008000 - 33 oh 1 T2057 OH1 33 -0.949990 16.000000 - 34 oh 1 T2057 OH2 34 -0.949990 16.000000 - 35 oh 1 T2057 OH4 35 -0.949990 16.000000 - 36 oh 1 T2057 OH3 36 -0.949990 16.000000 - 37 ao 1 T2057 AO4 37 1.575000 26.980000 - 38 feo 1 T2057 FEO2 38 1.575000 55.850000 - 39 feo 1 T2057 FEO1 39 1.575000 55.850000 - 40 feo 1 T2057 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2058.gro b/package/ClayCode/data/data/UCS/TD21/T2058.gro deleted file mode 100644 index 8a1aa7b3..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2058.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2058 - 40 - 1T2058OBO33 1 0.049 0.285 0.590 - 1T2058 OB11 2 0.312 0.742 0.590 - 1T2058 OB22 3 0.049 0.629 0.590 - 1T2058OBO44 4 0.312 0.172 0.590 - 1T2058 OB23 5 0.009 0.457 0.796 - 1T2058 OB41 6 0.272 0.000 0.796 - 1T2058 OB21 7 -0.127 0.686 0.814 - 1T2058 OB34 8 0.137 0.229 0.814 - 1T2058 OB43 9 0.401 0.229 0.814 - 1T2058 OB12 10 0.137 0.686 0.814 - 1T2058 ST3 11 0.017 0.301 0.753 - 1T2058 ST1 12 0.281 0.758 0.753 - 1T2058 ST2 13 0.017 0.613 0.753 - 1T2058 ST4 14 0.281 0.156 0.753 - 1T2058OBO77 15 0.292 0.285 0.370 - 1T2058 OB55 16 0.029 0.742 0.370 - 1T2058 OB66 17 0.292 0.629 0.370 - 1T2058OBT88 18 0.029 0.172 0.370 - 1T2058 OB67 19 0.333 0.457 0.164 - 1T2058OBT85 20 0.069 0.000 0.164 - 1T2058 OB65 21 0.468 0.686 0.146 - 1T2058OBT78 22 0.204 0.229 0.146 - 1T2058OBT87 23 -0.060 0.229 0.146 - 1T2058 OB56 24 0.204 0.686 0.146 - 1T2058 ST7 25 0.324 0.301 0.207 - 1T2058 ST5 26 0.060 0.758 0.207 - 1T2058 ST6 27 0.324 0.613 0.207 - 1T2058 FET8 28 0.060 0.156 0.207 - 1T2058 HO1 29 0.183 0.000 0.583 - 1T2058 HO2 30 0.447 0.457 0.583 - 1T2058 HO4 31 0.158 0.000 0.377 - 1T2058 HO3 32 0.422 0.457 0.377 - 1T2058 OHS1 33 0.084 0.000 0.583 - 1T2058 OH2 34 0.348 0.457 0.583 - 1T2058 OHS4 35 0.257 0.000 0.377 - 1T2058 OH3 36 0.521 0.457 0.377 - 1T2058 FE24 37 0.171 0.152 0.480 - 1T2058 FEO2 38 0.434 0.609 0.480 - 1T2058 FEO1 39 0.171 0.762 0.480 - 1T2058 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2058.itp b/package/ClayCode/data/data/UCS/TD21/T2058.itp deleted file mode 100644 index 68bde160..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2058.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2058 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2058 OBO33 1 -1.186250 16.000000 - 2 ob 1 T2058 OB11 2 -1.055450 16.000000 - 3 ob 1 T2058 OB22 3 -1.055450 16.000000 - 4 obos 1 T2058 OBO44 4 -1.186250 16.000000 - 5 ob 1 T2058 OB23 5 -1.055450 16.000000 - 6 ob 1 T2058 OB41 6 -1.055450 16.000000 - 7 ob 1 T2058 OB21 7 -1.055450 16.000000 - 8 ob 1 T2058 OB34 8 -1.055450 16.000000 - 9 ob 1 T2058 OB43 9 -1.055450 16.000000 - 10 ob 1 T2058 OB12 10 -1.055450 16.000000 - 11 st 1 T2058 ST3 11 2.100000 28.090000 - 12 st 1 T2058 ST1 12 2.100000 28.090000 - 13 st 1 T2058 ST2 13 2.100000 28.090000 - 14 st 1 T2058 ST4 14 2.100000 28.090000 - 15 obos 1 T2058 OBO77 15 -1.186250 16.000000 - 16 ob 1 T2058 OB55 16 -1.055450 16.000000 - 17 ob 1 T2058 OB66 17 -1.055450 16.000000 - 18 obts 1 T2058 OBT88 18 -1.174250 16.000000 - 19 ob 1 T2058 OB67 19 -1.055450 16.000000 - 20 obts 1 T2058 OBT85 20 -1.174250 16.000000 - 21 ob 1 T2058 OB65 21 -1.055450 16.000000 - 22 obts 1 T2058 OBT78 22 -1.174250 16.000000 - 23 obts 1 T2058 OBT87 23 -1.174250 16.000000 - 24 ob 1 T2058 OB56 24 -1.055450 16.000000 - 25 st 1 T2058 ST7 25 2.100000 28.090000 - 26 st 1 T2058 ST5 26 2.100000 28.090000 - 27 st 1 T2058 ST6 27 2.100000 28.090000 - 28 fet 1 T2058 FET8 28 1.575000 55.850000 - 29 ho 1 T2058 HO1 29 0.425000 1.008000 - 30 ho 1 T2058 HO2 30 0.425000 1.008000 - 31 ho 1 T2058 HO4 31 0.425000 1.008000 - 32 ho 1 T2058 HO3 32 0.425000 1.008000 - 33 ohs 1 T2058 OHS1 33 -1.086250 16.000000 - 34 oh 1 T2058 OH2 34 -0.955450 16.000000 - 35 ohs 1 T2058 OHS4 35 -1.086250 16.000000 - 36 oh 1 T2058 OH3 36 -0.955450 16.000000 - 37 fe2 1 T2058 FE24 37 1.360000 55.850000 - 38 feo 1 T2058 FEO2 38 1.575000 55.850000 - 39 feo 1 T2058 FEO1 39 1.575000 55.850000 - 40 feo 1 T2058 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2059.gro b/package/ClayCode/data/data/UCS/TD21/T2059.gro deleted file mode 100644 index 4f41d8f1..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2059.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2059 - 40 - 1T2059OBO33 1 0.049 0.285 0.590 - 1T2059 OB11 2 0.312 0.742 0.590 - 1T2059 OB22 3 0.049 0.629 0.590 - 1T2059OBO44 4 0.312 0.172 0.590 - 1T2059 OB23 5 0.009 0.457 0.796 - 1T2059 OB41 6 0.272 0.000 0.796 - 1T2059 OB21 7 -0.127 0.686 0.814 - 1T2059 OB34 8 0.137 0.229 0.814 - 1T2059 OB43 9 0.401 0.229 0.814 - 1T2059 OB12 10 0.137 0.686 0.814 - 1T2059 ST3 11 0.017 0.301 0.753 - 1T2059 ST1 12 0.281 0.758 0.753 - 1T2059 ST2 13 0.017 0.613 0.753 - 1T2059 ST4 14 0.281 0.156 0.753 - 1T2059OBO77 15 0.292 0.285 0.370 - 1T2059 OB55 16 0.029 0.742 0.370 - 1T2059 OB66 17 0.292 0.629 0.370 - 1T2059OBT88 18 0.029 0.172 0.370 - 1T2059 OB67 19 0.333 0.457 0.164 - 1T2059OBT85 20 0.069 0.000 0.164 - 1T2059 OB65 21 0.468 0.686 0.146 - 1T2059OBT78 22 0.204 0.229 0.146 - 1T2059OBT87 23 -0.060 0.229 0.146 - 1T2059 OB56 24 0.204 0.686 0.146 - 1T2059 ST7 25 0.324 0.301 0.207 - 1T2059 ST5 26 0.060 0.758 0.207 - 1T2059 ST6 27 0.324 0.613 0.207 - 1T2059 FET8 28 0.060 0.156 0.207 - 1T2059 HO1 29 0.183 0.000 0.583 - 1T2059 HO2 30 0.447 0.457 0.583 - 1T2059 HO4 31 0.158 0.000 0.377 - 1T2059 HO3 32 0.422 0.457 0.377 - 1T2059 OHS1 33 0.084 0.000 0.583 - 1T2059 OH2 34 0.348 0.457 0.583 - 1T2059 OHS4 35 0.257 0.000 0.377 - 1T2059 OH3 36 0.521 0.457 0.377 - 1T2059 MGO4 37 0.171 0.152 0.480 - 1T2059 FEO2 38 0.434 0.609 0.480 - 1T2059 FEO1 39 0.171 0.762 0.480 - 1T2059 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2059.itp b/package/ClayCode/data/data/UCS/TD21/T2059.itp deleted file mode 100644 index 216d87e6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2059.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2059 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2059 OBO33 1 -1.186250 16.000000 - 2 ob 1 T2059 OB11 2 -1.055450 16.000000 - 3 ob 1 T2059 OB22 3 -1.055450 16.000000 - 4 obos 1 T2059 OBO44 4 -1.186250 16.000000 - 5 ob 1 T2059 OB23 5 -1.055450 16.000000 - 6 ob 1 T2059 OB41 6 -1.055450 16.000000 - 7 ob 1 T2059 OB21 7 -1.055450 16.000000 - 8 ob 1 T2059 OB34 8 -1.055450 16.000000 - 9 ob 1 T2059 OB43 9 -1.055450 16.000000 - 10 ob 1 T2059 OB12 10 -1.055450 16.000000 - 11 st 1 T2059 ST3 11 2.100000 28.090000 - 12 st 1 T2059 ST1 12 2.100000 28.090000 - 13 st 1 T2059 ST2 13 2.100000 28.090000 - 14 st 1 T2059 ST4 14 2.100000 28.090000 - 15 obos 1 T2059 OBO77 15 -1.186250 16.000000 - 16 ob 1 T2059 OB55 16 -1.055450 16.000000 - 17 ob 1 T2059 OB66 17 -1.055450 16.000000 - 18 obts 1 T2059 OBT88 18 -1.174250 16.000000 - 19 ob 1 T2059 OB67 19 -1.055450 16.000000 - 20 obts 1 T2059 OBT85 20 -1.174250 16.000000 - 21 ob 1 T2059 OB65 21 -1.055450 16.000000 - 22 obts 1 T2059 OBT78 22 -1.174250 16.000000 - 23 obts 1 T2059 OBT87 23 -1.174250 16.000000 - 24 ob 1 T2059 OB56 24 -1.055450 16.000000 - 25 st 1 T2059 ST7 25 2.100000 28.090000 - 26 st 1 T2059 ST5 26 2.100000 28.090000 - 27 st 1 T2059 ST6 27 2.100000 28.090000 - 28 fet 1 T2059 FET8 28 1.575000 55.850000 - 29 ho 1 T2059 HO1 29 0.425000 1.008000 - 30 ho 1 T2059 HO2 30 0.425000 1.008000 - 31 ho 1 T2059 HO4 31 0.425000 1.008000 - 32 ho 1 T2059 HO3 32 0.425000 1.008000 - 33 ohs 1 T2059 OHS1 33 -1.086250 16.000000 - 34 oh 1 T2059 OH2 34 -0.955450 16.000000 - 35 ohs 1 T2059 OHS4 35 -1.086250 16.000000 - 36 oh 1 T2059 OH3 36 -0.955450 16.000000 - 37 mgo 1 T2059 MGO4 37 1.360000 24.310000 - 38 feo 1 T2059 FEO2 38 1.575000 55.850000 - 39 feo 1 T2059 FEO1 39 1.575000 55.850000 - 40 feo 1 T2059 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2060.gro b/package/ClayCode/data/data/UCS/TD21/T2060.gro deleted file mode 100644 index a17a56ce..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2060.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2060 - 40 - 1T2060 OB33 1 0.049 0.285 0.590 - 1T2060 OB11 2 0.312 0.742 0.590 - 1T2060OBT22 3 0.049 0.629 0.590 - 1T2060OBT44 4 0.312 0.172 0.590 - 1T2060OBT23 5 0.009 0.457 0.796 - 1T2060OBT41 6 0.272 0.000 0.796 - 1T2060OBT21 7 -0.127 0.686 0.814 - 1T2060OBT34 8 0.137 0.229 0.814 - 1T2060OBT43 9 0.401 0.229 0.814 - 1T2060OBT12 10 0.137 0.686 0.814 - 1T2060 ST3 11 0.017 0.301 0.753 - 1T2060 ST1 12 0.281 0.758 0.753 - 1T2060 AT2 13 0.017 0.613 0.753 - 1T2060 AT4 14 0.281 0.156 0.753 - 1T2060 OB77 15 0.292 0.285 0.370 - 1T2060 OB55 16 0.029 0.742 0.370 - 1T2060OBT66 17 0.292 0.629 0.370 - 1T2060 OB88 18 0.029 0.172 0.370 - 1T2060OBT67 19 0.333 0.457 0.164 - 1T2060 OB85 20 0.069 0.000 0.164 - 1T2060OBT65 21 0.468 0.686 0.146 - 1T2060 OB78 22 0.204 0.229 0.146 - 1T2060 OB87 23 -0.060 0.229 0.146 - 1T2060OBT56 24 0.204 0.686 0.146 - 1T2060 ST7 25 0.324 0.301 0.207 - 1T2060 ST5 26 0.060 0.758 0.207 - 1T2060 AT6 27 0.324 0.613 0.207 - 1T2060 ST8 28 0.060 0.156 0.207 - 1T2060 HO1 29 0.183 0.000 0.583 - 1T2060 HO2 30 0.447 0.457 0.583 - 1T2060 HO4 31 0.158 0.000 0.377 - 1T2060 HO3 32 0.422 0.457 0.377 - 1T2060 OH1 33 0.084 0.000 0.583 - 1T2060 OH2 34 0.348 0.457 0.583 - 1T2060 OH4 35 0.257 0.000 0.377 - 1T2060 OH3 36 0.521 0.457 0.377 - 1T2060 FEO4 37 0.171 0.152 0.480 - 1T2060 FEO2 38 0.434 0.609 0.480 - 1T2060 FEO1 39 0.171 0.762 0.480 - 1T2060 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2060.itp b/package/ClayCode/data/data/UCS/TD21/T2060.itp deleted file mode 100644 index 5ac253e6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2060.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2060 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2060 OB33 1 -1.049975 16.000000 - 2 ob 1 T2060 OB11 2 -1.049975 16.000000 - 3 obts 1 T2060 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2060 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2060 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2060 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2060 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2060 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2060 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2060 OBT12 10 -1.168775 16.000000 - 11 st 1 T2060 ST3 11 2.100000 28.090000 - 12 st 1 T2060 ST1 12 2.100000 28.090000 - 13 at 1 T2060 AT2 13 1.575000 26.980000 - 14 at 1 T2060 AT4 14 1.575000 26.980000 - 15 ob 1 T2060 OB77 15 -1.049975 16.000000 - 16 ob 1 T2060 OB55 16 -1.049975 16.000000 - 17 obts 1 T2060 OBT66 17 -1.168775 16.000000 - 18 ob 1 T2060 OB88 18 -1.049975 16.000000 - 19 obts 1 T2060 OBT67 19 -1.168775 16.000000 - 20 ob 1 T2060 OB85 20 -1.049975 16.000000 - 21 obts 1 T2060 OBT65 21 -1.168775 16.000000 - 22 ob 1 T2060 OB78 22 -1.049975 16.000000 - 23 ob 1 T2060 OB87 23 -1.049975 16.000000 - 24 obts 1 T2060 OBT56 24 -1.168775 16.000000 - 25 st 1 T2060 ST7 25 2.100000 28.090000 - 26 st 1 T2060 ST5 26 2.100000 28.090000 - 27 at 1 T2060 AT6 27 1.575000 26.980000 - 28 st 1 T2060 ST8 28 2.100000 28.090000 - 29 ho 1 T2060 HO1 29 0.425000 1.008000 - 30 ho 1 T2060 HO2 30 0.425000 1.008000 - 31 ho 1 T2060 HO4 31 0.425000 1.008000 - 32 ho 1 T2060 HO3 32 0.425000 1.008000 - 33 oh 1 T2060 OH1 33 -0.949975 16.000000 - 34 oh 1 T2060 OH2 34 -0.949975 16.000000 - 35 oh 1 T2060 OH4 35 -0.949975 16.000000 - 36 oh 1 T2060 OH3 36 -0.949975 16.000000 - 37 feo 1 T2060 FEO4 37 1.575000 55.850000 - 38 feo 1 T2060 FEO2 38 1.575000 55.850000 - 39 feo 1 T2060 FEO1 39 1.575000 55.850000 - 40 feo 1 T2060 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2061.gro b/package/ClayCode/data/data/UCS/TD21/T2061.gro deleted file mode 100644 index fba4c08d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2061.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2061 - 40 - 1T2061 OB33 1 0.049 0.285 0.590 - 1T2061 OB11 2 0.312 0.742 0.590 - 1T2061OBT22 3 0.049 0.629 0.590 - 1T2061OBT44 4 0.312 0.172 0.590 - 1T2061OBT23 5 0.009 0.457 0.796 - 1T2061OBT41 6 0.272 0.000 0.796 - 1T2061OBT21 7 -0.127 0.686 0.814 - 1T2061OBT34 8 0.137 0.229 0.814 - 1T2061OBT43 9 0.401 0.229 0.814 - 1T2061OBT12 10 0.137 0.686 0.814 - 1T2061 ST3 11 0.017 0.301 0.753 - 1T2061 ST1 12 0.281 0.758 0.753 - 1T2061 AT2 13 0.017 0.613 0.753 - 1T2061 AT4 14 0.281 0.156 0.753 - 1T2061 OB77 15 0.292 0.285 0.370 - 1T2061 OB55 16 0.029 0.742 0.370 - 1T2061 OB66 17 0.292 0.629 0.370 - 1T2061OBT88 18 0.029 0.172 0.370 - 1T2061 OB67 19 0.333 0.457 0.164 - 1T2061OBT85 20 0.069 0.000 0.164 - 1T2061 OB65 21 0.468 0.686 0.146 - 1T2061OBT78 22 0.204 0.229 0.146 - 1T2061OBT87 23 -0.060 0.229 0.146 - 1T2061 OB56 24 0.204 0.686 0.146 - 1T2061 ST7 25 0.324 0.301 0.207 - 1T2061 ST5 26 0.060 0.758 0.207 - 1T2061 ST6 27 0.324 0.613 0.207 - 1T2061 AT8 28 0.060 0.156 0.207 - 1T2061 HO1 29 0.183 0.000 0.583 - 1T2061 HO2 30 0.447 0.457 0.583 - 1T2061 HO4 31 0.158 0.000 0.377 - 1T2061 HO3 32 0.422 0.457 0.377 - 1T2061 OH1 33 0.084 0.000 0.583 - 1T2061 OH2 34 0.348 0.457 0.583 - 1T2061 OH4 35 0.257 0.000 0.377 - 1T2061 OH3 36 0.521 0.457 0.377 - 1T2061 FEO4 37 0.171 0.152 0.480 - 1T2061 FEO2 38 0.434 0.609 0.480 - 1T2061 FEO1 39 0.171 0.762 0.480 - 1T2061 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2061.itp b/package/ClayCode/data/data/UCS/TD21/T2061.itp deleted file mode 100644 index 0ba8a8bb..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2061.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2061 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2061 OB33 1 -1.049975 16.000000 - 2 ob 1 T2061 OB11 2 -1.049975 16.000000 - 3 obts 1 T2061 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2061 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2061 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2061 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2061 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2061 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2061 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2061 OBT12 10 -1.168775 16.000000 - 11 st 1 T2061 ST3 11 2.100000 28.090000 - 12 st 1 T2061 ST1 12 2.100000 28.090000 - 13 at 1 T2061 AT2 13 1.575000 26.980000 - 14 at 1 T2061 AT4 14 1.575000 26.980000 - 15 ob 1 T2061 OB77 15 -1.049975 16.000000 - 16 ob 1 T2061 OB55 16 -1.049975 16.000000 - 17 ob 1 T2061 OB66 17 -1.049975 16.000000 - 18 obts 1 T2061 OBT88 18 -1.168775 16.000000 - 19 ob 1 T2061 OB67 19 -1.049975 16.000000 - 20 obts 1 T2061 OBT85 20 -1.168775 16.000000 - 21 ob 1 T2061 OB65 21 -1.049975 16.000000 - 22 obts 1 T2061 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2061 OBT87 23 -1.168775 16.000000 - 24 ob 1 T2061 OB56 24 -1.049975 16.000000 - 25 st 1 T2061 ST7 25 2.100000 28.090000 - 26 st 1 T2061 ST5 26 2.100000 28.090000 - 27 st 1 T2061 ST6 27 2.100000 28.090000 - 28 at 1 T2061 AT8 28 1.575000 26.980000 - 29 ho 1 T2061 HO1 29 0.425000 1.008000 - 30 ho 1 T2061 HO2 30 0.425000 1.008000 - 31 ho 1 T2061 HO4 31 0.425000 1.008000 - 32 ho 1 T2061 HO3 32 0.425000 1.008000 - 33 oh 1 T2061 OH1 33 -0.949975 16.000000 - 34 oh 1 T2061 OH2 34 -0.949975 16.000000 - 35 oh 1 T2061 OH4 35 -0.949975 16.000000 - 36 oh 1 T2061 OH3 36 -0.949975 16.000000 - 37 feo 1 T2061 FEO4 37 1.575000 55.850000 - 38 feo 1 T2061 FEO2 38 1.575000 55.850000 - 39 feo 1 T2061 FEO1 39 1.575000 55.850000 - 40 feo 1 T2061 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2062.gro b/package/ClayCode/data/data/UCS/TD21/T2062.gro deleted file mode 100644 index 7311a9aa..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2062.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2062 - 40 - 1T2062 OB33 1 0.049 0.285 0.590 - 1T2062 OB11 2 0.312 0.742 0.590 - 1T2062OBT22 3 0.049 0.629 0.590 - 1T2062OBT44 4 0.312 0.172 0.590 - 1T2062OBT23 5 0.009 0.457 0.796 - 1T2062OBT41 6 0.272 0.000 0.796 - 1T2062OBT21 7 -0.127 0.686 0.814 - 1T2062OBT34 8 0.137 0.229 0.814 - 1T2062OBT43 9 0.401 0.229 0.814 - 1T2062OBT12 10 0.137 0.686 0.814 - 1T2062 ST3 11 0.017 0.301 0.753 - 1T2062 ST1 12 0.281 0.758 0.753 - 1T2062 AT2 13 0.017 0.613 0.753 - 1T2062 AT4 14 0.281 0.156 0.753 - 1T2062 OB77 15 0.292 0.285 0.370 - 1T2062 OB55 16 0.029 0.742 0.370 - 1T2062OBT66 17 0.292 0.629 0.370 - 1T2062 OB88 18 0.029 0.172 0.370 - 1T2062OBT67 19 0.333 0.457 0.164 - 1T2062 OB85 20 0.069 0.000 0.164 - 1T2062OBT65 21 0.468 0.686 0.146 - 1T2062 OB78 22 0.204 0.229 0.146 - 1T2062 OB87 23 -0.060 0.229 0.146 - 1T2062OBT56 24 0.204 0.686 0.146 - 1T2062 ST7 25 0.324 0.301 0.207 - 1T2062 ST5 26 0.060 0.758 0.207 - 1T2062 FET6 27 0.324 0.613 0.207 - 1T2062 ST8 28 0.060 0.156 0.207 - 1T2062 HO1 29 0.183 0.000 0.583 - 1T2062 HO2 30 0.447 0.457 0.583 - 1T2062 HO4 31 0.158 0.000 0.377 - 1T2062 HO3 32 0.422 0.457 0.377 - 1T2062 OH1 33 0.084 0.000 0.583 - 1T2062 OH2 34 0.348 0.457 0.583 - 1T2062 OH4 35 0.257 0.000 0.377 - 1T2062 OH3 36 0.521 0.457 0.377 - 1T2062 FEO4 37 0.171 0.152 0.480 - 1T2062 FEO2 38 0.434 0.609 0.480 - 1T2062 FEO1 39 0.171 0.762 0.480 - 1T2062 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2062.itp b/package/ClayCode/data/data/UCS/TD21/T2062.itp deleted file mode 100644 index bfc549f2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2062.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2062 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2062 OB33 1 -1.049975 16.000000 - 2 ob 1 T2062 OB11 2 -1.049975 16.000000 - 3 obts 1 T2062 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2062 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2062 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2062 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2062 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2062 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2062 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2062 OBT12 10 -1.168775 16.000000 - 11 st 1 T2062 ST3 11 2.100000 28.090000 - 12 st 1 T2062 ST1 12 2.100000 28.090000 - 13 at 1 T2062 AT2 13 1.575000 26.980000 - 14 at 1 T2062 AT4 14 1.575000 26.980000 - 15 ob 1 T2062 OB77 15 -1.049975 16.000000 - 16 ob 1 T2062 OB55 16 -1.049975 16.000000 - 17 obts 1 T2062 OBT66 17 -1.168775 16.000000 - 18 ob 1 T2062 OB88 18 -1.049975 16.000000 - 19 obts 1 T2062 OBT67 19 -1.168775 16.000000 - 20 ob 1 T2062 OB85 20 -1.049975 16.000000 - 21 obts 1 T2062 OBT65 21 -1.168775 16.000000 - 22 ob 1 T2062 OB78 22 -1.049975 16.000000 - 23 ob 1 T2062 OB87 23 -1.049975 16.000000 - 24 obts 1 T2062 OBT56 24 -1.168775 16.000000 - 25 st 1 T2062 ST7 25 2.100000 28.090000 - 26 st 1 T2062 ST5 26 2.100000 28.090000 - 27 fet 1 T2062 FET6 27 1.575000 55.850000 - 28 st 1 T2062 ST8 28 2.100000 28.090000 - 29 ho 1 T2062 HO1 29 0.425000 1.008000 - 30 ho 1 T2062 HO2 30 0.425000 1.008000 - 31 ho 1 T2062 HO4 31 0.425000 1.008000 - 32 ho 1 T2062 HO3 32 0.425000 1.008000 - 33 oh 1 T2062 OH1 33 -0.949975 16.000000 - 34 oh 1 T2062 OH2 34 -0.949975 16.000000 - 35 oh 1 T2062 OH4 35 -0.949975 16.000000 - 36 oh 1 T2062 OH3 36 -0.949975 16.000000 - 37 feo 1 T2062 FEO4 37 1.575000 55.850000 - 38 feo 1 T2062 FEO2 38 1.575000 55.850000 - 39 feo 1 T2062 FEO1 39 1.575000 55.850000 - 40 feo 1 T2062 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2063.gro b/package/ClayCode/data/data/UCS/TD21/T2063.gro deleted file mode 100644 index dd582e6e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2063.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2063 - 40 - 1T2063 OB33 1 0.049 0.285 0.590 - 1T2063 OB11 2 0.312 0.742 0.590 - 1T2063OBT22 3 0.049 0.629 0.590 - 1T2063OBT44 4 0.312 0.172 0.590 - 1T2063OBT23 5 0.009 0.457 0.796 - 1T2063OBT41 6 0.272 0.000 0.796 - 1T2063OBT21 7 -0.127 0.686 0.814 - 1T2063OBT34 8 0.137 0.229 0.814 - 1T2063OBT43 9 0.401 0.229 0.814 - 1T2063OBT12 10 0.137 0.686 0.814 - 1T2063 ST3 11 0.017 0.301 0.753 - 1T2063 ST1 12 0.281 0.758 0.753 - 1T2063 AT2 13 0.017 0.613 0.753 - 1T2063 AT4 14 0.281 0.156 0.753 - 1T2063 OB77 15 0.292 0.285 0.370 - 1T2063 OB55 16 0.029 0.742 0.370 - 1T2063 OB66 17 0.292 0.629 0.370 - 1T2063OBT88 18 0.029 0.172 0.370 - 1T2063 OB67 19 0.333 0.457 0.164 - 1T2063OBT85 20 0.069 0.000 0.164 - 1T2063 OB65 21 0.468 0.686 0.146 - 1T2063OBT78 22 0.204 0.229 0.146 - 1T2063OBT87 23 -0.060 0.229 0.146 - 1T2063 OB56 24 0.204 0.686 0.146 - 1T2063 ST7 25 0.324 0.301 0.207 - 1T2063 ST5 26 0.060 0.758 0.207 - 1T2063 ST6 27 0.324 0.613 0.207 - 1T2063 FET8 28 0.060 0.156 0.207 - 1T2063 HO1 29 0.183 0.000 0.583 - 1T2063 HO2 30 0.447 0.457 0.583 - 1T2063 HO4 31 0.158 0.000 0.377 - 1T2063 HO3 32 0.422 0.457 0.377 - 1T2063 OH1 33 0.084 0.000 0.583 - 1T2063 OH2 34 0.348 0.457 0.583 - 1T2063 OH4 35 0.257 0.000 0.377 - 1T2063 OH3 36 0.521 0.457 0.377 - 1T2063 FEO4 37 0.171 0.152 0.480 - 1T2063 FEO2 38 0.434 0.609 0.480 - 1T2063 FEO1 39 0.171 0.762 0.480 - 1T2063 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2063.itp b/package/ClayCode/data/data/UCS/TD21/T2063.itp deleted file mode 100644 index 4bcce0e4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2063.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2063 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2063 OB33 1 -1.049975 16.000000 - 2 ob 1 T2063 OB11 2 -1.049975 16.000000 - 3 obts 1 T2063 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2063 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2063 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2063 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2063 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2063 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2063 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2063 OBT12 10 -1.168775 16.000000 - 11 st 1 T2063 ST3 11 2.100000 28.090000 - 12 st 1 T2063 ST1 12 2.100000 28.090000 - 13 at 1 T2063 AT2 13 1.575000 26.980000 - 14 at 1 T2063 AT4 14 1.575000 26.980000 - 15 ob 1 T2063 OB77 15 -1.049975 16.000000 - 16 ob 1 T2063 OB55 16 -1.049975 16.000000 - 17 ob 1 T2063 OB66 17 -1.049975 16.000000 - 18 obts 1 T2063 OBT88 18 -1.168775 16.000000 - 19 ob 1 T2063 OB67 19 -1.049975 16.000000 - 20 obts 1 T2063 OBT85 20 -1.168775 16.000000 - 21 ob 1 T2063 OB65 21 -1.049975 16.000000 - 22 obts 1 T2063 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2063 OBT87 23 -1.168775 16.000000 - 24 ob 1 T2063 OB56 24 -1.049975 16.000000 - 25 st 1 T2063 ST7 25 2.100000 28.090000 - 26 st 1 T2063 ST5 26 2.100000 28.090000 - 27 st 1 T2063 ST6 27 2.100000 28.090000 - 28 fet 1 T2063 FET8 28 1.575000 55.850000 - 29 ho 1 T2063 HO1 29 0.425000 1.008000 - 30 ho 1 T2063 HO2 30 0.425000 1.008000 - 31 ho 1 T2063 HO4 31 0.425000 1.008000 - 32 ho 1 T2063 HO3 32 0.425000 1.008000 - 33 oh 1 T2063 OH1 33 -0.949975 16.000000 - 34 oh 1 T2063 OH2 34 -0.949975 16.000000 - 35 oh 1 T2063 OH4 35 -0.949975 16.000000 - 36 oh 1 T2063 OH3 36 -0.949975 16.000000 - 37 feo 1 T2063 FEO4 37 1.575000 55.850000 - 38 feo 1 T2063 FEO2 38 1.575000 55.850000 - 39 feo 1 T2063 FEO1 39 1.575000 55.850000 - 40 feo 1 T2063 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2064.gro b/package/ClayCode/data/data/UCS/TD21/T2064.gro deleted file mode 100644 index 563d8bf0..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2064.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2064 - 40 - 1T2064 OB33 1 0.049 0.285 0.590 - 1T2064 OB11 2 0.312 0.742 0.590 - 1T2064OBT22 3 0.049 0.629 0.590 - 1T2064OBT44 4 0.312 0.172 0.590 - 1T2064OBT23 5 0.009 0.457 0.796 - 1T2064OBT41 6 0.272 0.000 0.796 - 1T2064OBT21 7 -0.127 0.686 0.814 - 1T2064OBT34 8 0.137 0.229 0.814 - 1T2064OBT43 9 0.401 0.229 0.814 - 1T2064OBT12 10 0.137 0.686 0.814 - 1T2064 ST3 11 0.017 0.301 0.753 - 1T2064 ST1 12 0.281 0.758 0.753 - 1T2064 AT2 13 0.017 0.613 0.753 - 1T2064 AT4 14 0.281 0.156 0.753 - 1T2064 OB77 15 0.292 0.285 0.370 - 1T2064 OB55 16 0.029 0.742 0.370 - 1T2064 OB66 17 0.292 0.629 0.370 - 1T2064 OB88 18 0.029 0.172 0.370 - 1T2064 OB67 19 0.333 0.457 0.164 - 1T2064 OB85 20 0.069 0.000 0.164 - 1T2064 OB65 21 0.468 0.686 0.146 - 1T2064 OB78 22 0.204 0.229 0.146 - 1T2064 OB87 23 -0.060 0.229 0.146 - 1T2064 OB56 24 0.204 0.686 0.146 - 1T2064 ST7 25 0.324 0.301 0.207 - 1T2064 ST5 26 0.060 0.758 0.207 - 1T2064 ST6 27 0.324 0.613 0.207 - 1T2064 ST8 28 0.060 0.156 0.207 - 1T2064 HO1 29 0.183 0.000 0.583 - 1T2064 HO2 30 0.447 0.457 0.583 - 1T2064 HO4 31 0.158 0.000 0.377 - 1T2064 HO3 32 0.422 0.457 0.377 - 1T2064 OH1 33 0.084 0.000 0.583 - 1T2064 OH2 34 0.348 0.457 0.583 - 1T2064 OH4 35 0.257 0.000 0.377 - 1T2064 OH3 36 0.521 0.457 0.377 - 1T2064 AO4 37 0.171 0.152 0.480 - 1T2064 FEO2 38 0.434 0.609 0.480 - 1T2064 FEO1 39 0.171 0.762 0.480 - 1T2064 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2064.itp b/package/ClayCode/data/data/UCS/TD21/T2064.itp deleted file mode 100644 index 14515312..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2064.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2064 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2064 OB33 1 -1.049983 16.000000 - 2 ob 1 T2064 OB11 2 -1.049983 16.000000 - 3 obts 1 T2064 OBT22 3 -1.168783 16.000000 - 4 obts 1 T2064 OBT44 4 -1.168783 16.000000 - 5 obts 1 T2064 OBT23 5 -1.168783 16.000000 - 6 obts 1 T2064 OBT41 6 -1.168783 16.000000 - 7 obts 1 T2064 OBT21 7 -1.168783 16.000000 - 8 obts 1 T2064 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2064 OBT43 9 -1.168783 16.000000 - 10 obts 1 T2064 OBT12 10 -1.168783 16.000000 - 11 st 1 T2064 ST3 11 2.100000 28.090000 - 12 st 1 T2064 ST1 12 2.100000 28.090000 - 13 at 1 T2064 AT2 13 1.575000 26.980000 - 14 at 1 T2064 AT4 14 1.575000 26.980000 - 15 ob 1 T2064 OB77 15 -1.049983 16.000000 - 16 ob 1 T2064 OB55 16 -1.049983 16.000000 - 17 ob 1 T2064 OB66 17 -1.049983 16.000000 - 18 ob 1 T2064 OB88 18 -1.049983 16.000000 - 19 ob 1 T2064 OB67 19 -1.049983 16.000000 - 20 ob 1 T2064 OB85 20 -1.049983 16.000000 - 21 ob 1 T2064 OB65 21 -1.049983 16.000000 - 22 ob 1 T2064 OB78 22 -1.049983 16.000000 - 23 ob 1 T2064 OB87 23 -1.049983 16.000000 - 24 ob 1 T2064 OB56 24 -1.049983 16.000000 - 25 st 1 T2064 ST7 25 2.100000 28.090000 - 26 st 1 T2064 ST5 26 2.100000 28.090000 - 27 st 1 T2064 ST6 27 2.100000 28.090000 - 28 st 1 T2064 ST8 28 2.100000 28.090000 - 29 ho 1 T2064 HO1 29 0.425000 1.008000 - 30 ho 1 T2064 HO2 30 0.425000 1.008000 - 31 ho 1 T2064 HO4 31 0.425000 1.008000 - 32 ho 1 T2064 HO3 32 0.425000 1.008000 - 33 oh 1 T2064 OH1 33 -0.949985 16.000000 - 34 oh 1 T2064 OH2 34 -0.949985 16.000000 - 35 oh 1 T2064 OH4 35 -0.949985 16.000000 - 36 oh 1 T2064 OH3 36 -0.949985 16.000000 - 37 ao 1 T2064 AO4 37 1.575000 26.980000 - 38 feo 1 T2064 FEO2 38 1.575000 55.850000 - 39 feo 1 T2064 FEO1 39 1.575000 55.850000 - 40 feo 1 T2064 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2065.gro b/package/ClayCode/data/data/UCS/TD21/T2065.gro deleted file mode 100644 index 47594d45..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2065.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2065 - 40 - 1T2065OBO33 1 0.049 0.285 0.590 - 1T2065 OB11 2 0.312 0.742 0.590 - 1T2065OBT22 3 0.049 0.629 0.590 - 1T2065OBT44 4 0.312 0.172 0.590 - 1T2065OBT23 5 0.009 0.457 0.796 - 1T2065OBT41 6 0.272 0.000 0.796 - 1T2065OBT21 7 -0.127 0.686 0.814 - 1T2065OBT34 8 0.137 0.229 0.814 - 1T2065OBT43 9 0.401 0.229 0.814 - 1T2065OBT12 10 0.137 0.686 0.814 - 1T2065 ST3 11 0.017 0.301 0.753 - 1T2065 ST1 12 0.281 0.758 0.753 - 1T2065 AT2 13 0.017 0.613 0.753 - 1T2065 AT4 14 0.281 0.156 0.753 - 1T2065OBO77 15 0.292 0.285 0.370 - 1T2065 OB55 16 0.029 0.742 0.370 - 1T2065 OB66 17 0.292 0.629 0.370 - 1T2065OBO88 18 0.029 0.172 0.370 - 1T2065 OB67 19 0.333 0.457 0.164 - 1T2065 OB85 20 0.069 0.000 0.164 - 1T2065 OB65 21 0.468 0.686 0.146 - 1T2065 OB78 22 0.204 0.229 0.146 - 1T2065 OB87 23 -0.060 0.229 0.146 - 1T2065 OB56 24 0.204 0.686 0.146 - 1T2065 ST7 25 0.324 0.301 0.207 - 1T2065 ST5 26 0.060 0.758 0.207 - 1T2065 ST6 27 0.324 0.613 0.207 - 1T2065 ST8 28 0.060 0.156 0.207 - 1T2065 HO1 29 0.183 0.000 0.583 - 1T2065 HO2 30 0.447 0.457 0.583 - 1T2065 HO4 31 0.158 0.000 0.377 - 1T2065 HO3 32 0.422 0.457 0.377 - 1T2065 OHS1 33 0.084 0.000 0.583 - 1T2065 OH2 34 0.348 0.457 0.583 - 1T2065 OHS4 35 0.257 0.000 0.377 - 1T2065 OH3 36 0.521 0.457 0.377 - 1T2065 FE24 37 0.171 0.152 0.480 - 1T2065 FEO2 38 0.434 0.609 0.480 - 1T2065 FEO1 39 0.171 0.762 0.480 - 1T2065 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2065.itp b/package/ClayCode/data/data/UCS/TD21/T2065.itp deleted file mode 100644 index e2dc70d4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2065.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2065 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2065 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2065 OB11 2 -1.055442 16.000000 - 3 obts 1 T2065 OBT22 3 -1.174242 16.000000 - 4 obts 1 T2065 OBT44 4 -1.174242 16.000000 - 5 obts 1 T2065 OBT23 5 -1.174242 16.000000 - 6 obts 1 T2065 OBT41 6 -1.174242 16.000000 - 7 obts 1 T2065 OBT21 7 -1.174242 16.000000 - 8 obts 1 T2065 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2065 OBT43 9 -1.174242 16.000000 - 10 obts 1 T2065 OBT12 10 -1.174242 16.000000 - 11 st 1 T2065 ST3 11 2.100000 28.090000 - 12 st 1 T2065 ST1 12 2.100000 28.090000 - 13 at 1 T2065 AT2 13 1.575000 26.980000 - 14 at 1 T2065 AT4 14 1.575000 26.980000 - 15 obos 1 T2065 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2065 OB55 16 -1.055442 16.000000 - 17 ob 1 T2065 OB66 17 -1.055442 16.000000 - 18 obos 1 T2065 OBO88 18 -1.186242 16.000000 - 19 ob 1 T2065 OB67 19 -1.055442 16.000000 - 20 ob 1 T2065 OB85 20 -1.055442 16.000000 - 21 ob 1 T2065 OB65 21 -1.055442 16.000000 - 22 ob 1 T2065 OB78 22 -1.055442 16.000000 - 23 ob 1 T2065 OB87 23 -1.055442 16.000000 - 24 ob 1 T2065 OB56 24 -1.055442 16.000000 - 25 st 1 T2065 ST7 25 2.100000 28.090000 - 26 st 1 T2065 ST5 26 2.100000 28.090000 - 27 st 1 T2065 ST6 27 2.100000 28.090000 - 28 st 1 T2065 ST8 28 2.100000 28.090000 - 29 ho 1 T2065 HO1 29 0.425000 1.008000 - 30 ho 1 T2065 HO2 30 0.425000 1.008000 - 31 ho 1 T2065 HO4 31 0.425000 1.008000 - 32 ho 1 T2065 HO3 32 0.425000 1.008000 - 33 ohs 1 T2065 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2065 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2065 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2065 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2065 FE24 37 1.360000 55.850000 - 38 feo 1 T2065 FEO2 38 1.575000 55.850000 - 39 feo 1 T2065 FEO1 39 1.575000 55.850000 - 40 feo 1 T2065 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2066.gro b/package/ClayCode/data/data/UCS/TD21/T2066.gro deleted file mode 100644 index 75a05560..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2066.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2066 - 40 - 1T2066OBO33 1 0.049 0.285 0.590 - 1T2066 OB11 2 0.312 0.742 0.590 - 1T2066OBT22 3 0.049 0.629 0.590 - 1T2066OBT44 4 0.312 0.172 0.590 - 1T2066OBT23 5 0.009 0.457 0.796 - 1T2066OBT41 6 0.272 0.000 0.796 - 1T2066OBT21 7 -0.127 0.686 0.814 - 1T2066OBT34 8 0.137 0.229 0.814 - 1T2066OBT43 9 0.401 0.229 0.814 - 1T2066OBT12 10 0.137 0.686 0.814 - 1T2066 ST3 11 0.017 0.301 0.753 - 1T2066 ST1 12 0.281 0.758 0.753 - 1T2066 AT2 13 0.017 0.613 0.753 - 1T2066 AT4 14 0.281 0.156 0.753 - 1T2066OBO77 15 0.292 0.285 0.370 - 1T2066 OB55 16 0.029 0.742 0.370 - 1T2066 OB66 17 0.292 0.629 0.370 - 1T2066OBO88 18 0.029 0.172 0.370 - 1T2066 OB67 19 0.333 0.457 0.164 - 1T2066 OB85 20 0.069 0.000 0.164 - 1T2066 OB65 21 0.468 0.686 0.146 - 1T2066 OB78 22 0.204 0.229 0.146 - 1T2066 OB87 23 -0.060 0.229 0.146 - 1T2066 OB56 24 0.204 0.686 0.146 - 1T2066 ST7 25 0.324 0.301 0.207 - 1T2066 ST5 26 0.060 0.758 0.207 - 1T2066 ST6 27 0.324 0.613 0.207 - 1T2066 ST8 28 0.060 0.156 0.207 - 1T2066 HO1 29 0.183 0.000 0.583 - 1T2066 HO2 30 0.447 0.457 0.583 - 1T2066 HO4 31 0.158 0.000 0.377 - 1T2066 HO3 32 0.422 0.457 0.377 - 1T2066 OHS1 33 0.084 0.000 0.583 - 1T2066 OH2 34 0.348 0.457 0.583 - 1T2066 OHS4 35 0.257 0.000 0.377 - 1T2066 OH3 36 0.521 0.457 0.377 - 1T2066 MGO4 37 0.171 0.152 0.480 - 1T2066 FEO2 38 0.434 0.609 0.480 - 1T2066 FEO1 39 0.171 0.762 0.480 - 1T2066 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2066.itp b/package/ClayCode/data/data/UCS/TD21/T2066.itp deleted file mode 100644 index d4f1d150..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2066.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2066 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2066 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2066 OB11 2 -1.055442 16.000000 - 3 obts 1 T2066 OBT22 3 -1.174242 16.000000 - 4 obts 1 T2066 OBT44 4 -1.174242 16.000000 - 5 obts 1 T2066 OBT23 5 -1.174242 16.000000 - 6 obts 1 T2066 OBT41 6 -1.174242 16.000000 - 7 obts 1 T2066 OBT21 7 -1.174242 16.000000 - 8 obts 1 T2066 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2066 OBT43 9 -1.174242 16.000000 - 10 obts 1 T2066 OBT12 10 -1.174242 16.000000 - 11 st 1 T2066 ST3 11 2.100000 28.090000 - 12 st 1 T2066 ST1 12 2.100000 28.090000 - 13 at 1 T2066 AT2 13 1.575000 26.980000 - 14 at 1 T2066 AT4 14 1.575000 26.980000 - 15 obos 1 T2066 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2066 OB55 16 -1.055442 16.000000 - 17 ob 1 T2066 OB66 17 -1.055442 16.000000 - 18 obos 1 T2066 OBO88 18 -1.186242 16.000000 - 19 ob 1 T2066 OB67 19 -1.055442 16.000000 - 20 ob 1 T2066 OB85 20 -1.055442 16.000000 - 21 ob 1 T2066 OB65 21 -1.055442 16.000000 - 22 ob 1 T2066 OB78 22 -1.055442 16.000000 - 23 ob 1 T2066 OB87 23 -1.055442 16.000000 - 24 ob 1 T2066 OB56 24 -1.055442 16.000000 - 25 st 1 T2066 ST7 25 2.100000 28.090000 - 26 st 1 T2066 ST5 26 2.100000 28.090000 - 27 st 1 T2066 ST6 27 2.100000 28.090000 - 28 st 1 T2066 ST8 28 2.100000 28.090000 - 29 ho 1 T2066 HO1 29 0.425000 1.008000 - 30 ho 1 T2066 HO2 30 0.425000 1.008000 - 31 ho 1 T2066 HO4 31 0.425000 1.008000 - 32 ho 1 T2066 HO3 32 0.425000 1.008000 - 33 ohs 1 T2066 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2066 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2066 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2066 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2066 MGO4 37 1.360000 24.310000 - 38 feo 1 T2066 FEO2 38 1.575000 55.850000 - 39 feo 1 T2066 FEO1 39 1.575000 55.850000 - 40 feo 1 T2066 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2067.gro b/package/ClayCode/data/data/UCS/TD21/T2067.gro deleted file mode 100644 index b5601884..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2067.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2067 - 40 - 1T2067 OB33 1 0.049 0.285 0.590 - 1T2067 OB11 2 0.312 0.742 0.590 - 1T2067OBT22 3 0.049 0.629 0.590 - 1T2067 OB44 4 0.312 0.172 0.590 - 1T2067OBT23 5 0.009 0.457 0.796 - 1T2067 OB41 6 0.272 0.000 0.796 - 1T2067OBT21 7 -0.127 0.686 0.814 - 1T2067 OB34 8 0.137 0.229 0.814 - 1T2067 OB43 9 0.401 0.229 0.814 - 1T2067OBT12 10 0.137 0.686 0.814 - 1T2067 ST3 11 0.017 0.301 0.753 - 1T2067 ST1 12 0.281 0.758 0.753 - 1T2067 AT2 13 0.017 0.613 0.753 - 1T2067 ST4 14 0.281 0.156 0.753 - 1T2067 OB77 15 0.292 0.285 0.370 - 1T2067 OB55 16 0.029 0.742 0.370 - 1T2067OBT66 17 0.292 0.629 0.370 - 1T2067OBT88 18 0.029 0.172 0.370 - 1T2067OBT67 19 0.333 0.457 0.164 - 1T2067OBT85 20 0.069 0.000 0.164 - 1T2067OBT65 21 0.468 0.686 0.146 - 1T2067OBT78 22 0.204 0.229 0.146 - 1T2067OBT87 23 -0.060 0.229 0.146 - 1T2067OBT56 24 0.204 0.686 0.146 - 1T2067 ST7 25 0.324 0.301 0.207 - 1T2067 ST5 26 0.060 0.758 0.207 - 1T2067 AT6 27 0.324 0.613 0.207 - 1T2067 AT8 28 0.060 0.156 0.207 - 1T2067 HO1 29 0.183 0.000 0.583 - 1T2067 HO2 30 0.447 0.457 0.583 - 1T2067 HO4 31 0.158 0.000 0.377 - 1T2067 HO3 32 0.422 0.457 0.377 - 1T2067 OH1 33 0.084 0.000 0.583 - 1T2067 OH2 34 0.348 0.457 0.583 - 1T2067 OH4 35 0.257 0.000 0.377 - 1T2067 OH3 36 0.521 0.457 0.377 - 1T2067 FEO4 37 0.171 0.152 0.480 - 1T2067 FEO2 38 0.434 0.609 0.480 - 1T2067 FEO1 39 0.171 0.762 0.480 - 1T2067 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2067.itp b/package/ClayCode/data/data/UCS/TD21/T2067.itp deleted file mode 100644 index af5c02a4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2067.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2067 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2067 OB33 1 -1.049975 16.000000 - 2 ob 1 T2067 OB11 2 -1.049975 16.000000 - 3 obts 1 T2067 OBT22 3 -1.168775 16.000000 - 4 ob 1 T2067 OB44 4 -1.049975 16.000000 - 5 obts 1 T2067 OBT23 5 -1.168775 16.000000 - 6 ob 1 T2067 OB41 6 -1.049975 16.000000 - 7 obts 1 T2067 OBT21 7 -1.168775 16.000000 - 8 ob 1 T2067 OB34 8 -1.049975 16.000000 - 9 ob 1 T2067 OB43 9 -1.049975 16.000000 - 10 obts 1 T2067 OBT12 10 -1.168775 16.000000 - 11 st 1 T2067 ST3 11 2.100000 28.090000 - 12 st 1 T2067 ST1 12 2.100000 28.090000 - 13 at 1 T2067 AT2 13 1.575000 26.980000 - 14 st 1 T2067 ST4 14 2.100000 28.090000 - 15 ob 1 T2067 OB77 15 -1.049975 16.000000 - 16 ob 1 T2067 OB55 16 -1.049975 16.000000 - 17 obts 1 T2067 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2067 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2067 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2067 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2067 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2067 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2067 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2067 OBT56 24 -1.168775 16.000000 - 25 st 1 T2067 ST7 25 2.100000 28.090000 - 26 st 1 T2067 ST5 26 2.100000 28.090000 - 27 at 1 T2067 AT6 27 1.575000 26.980000 - 28 at 1 T2067 AT8 28 1.575000 26.980000 - 29 ho 1 T2067 HO1 29 0.425000 1.008000 - 30 ho 1 T2067 HO2 30 0.425000 1.008000 - 31 ho 1 T2067 HO4 31 0.425000 1.008000 - 32 ho 1 T2067 HO3 32 0.425000 1.008000 - 33 oh 1 T2067 OH1 33 -0.949975 16.000000 - 34 oh 1 T2067 OH2 34 -0.949975 16.000000 - 35 oh 1 T2067 OH4 35 -0.949975 16.000000 - 36 oh 1 T2067 OH3 36 -0.949975 16.000000 - 37 feo 1 T2067 FEO4 37 1.575000 55.850000 - 38 feo 1 T2067 FEO2 38 1.575000 55.850000 - 39 feo 1 T2067 FEO1 39 1.575000 55.850000 - 40 feo 1 T2067 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2068.gro b/package/ClayCode/data/data/UCS/TD21/T2068.gro deleted file mode 100644 index 7ed2d392..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2068.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2068 - 40 - 1T2068 OB33 1 0.049 0.285 0.590 - 1T2068 OB11 2 0.312 0.742 0.590 - 1T2068OBT22 3 0.049 0.629 0.590 - 1T2068OBT44 4 0.312 0.172 0.590 - 1T2068OBT23 5 0.009 0.457 0.796 - 1T2068OBT41 6 0.272 0.000 0.796 - 1T2068OBT21 7 -0.127 0.686 0.814 - 1T2068OBT34 8 0.137 0.229 0.814 - 1T2068OBT43 9 0.401 0.229 0.814 - 1T2068OBT12 10 0.137 0.686 0.814 - 1T2068 ST3 11 0.017 0.301 0.753 - 1T2068 ST1 12 0.281 0.758 0.753 - 1T2068 AT2 13 0.017 0.613 0.753 - 1T2068 FET4 14 0.281 0.156 0.753 - 1T2068 OB77 15 0.292 0.285 0.370 - 1T2068 OB55 16 0.029 0.742 0.370 - 1T2068OBT66 17 0.292 0.629 0.370 - 1T2068 OB88 18 0.029 0.172 0.370 - 1T2068OBT67 19 0.333 0.457 0.164 - 1T2068 OB85 20 0.069 0.000 0.164 - 1T2068OBT65 21 0.468 0.686 0.146 - 1T2068 OB78 22 0.204 0.229 0.146 - 1T2068 OB87 23 -0.060 0.229 0.146 - 1T2068OBT56 24 0.204 0.686 0.146 - 1T2068 ST7 25 0.324 0.301 0.207 - 1T2068 ST5 26 0.060 0.758 0.207 - 1T2068 AT6 27 0.324 0.613 0.207 - 1T2068 ST8 28 0.060 0.156 0.207 - 1T2068 HO1 29 0.183 0.000 0.583 - 1T2068 HO2 30 0.447 0.457 0.583 - 1T2068 HO4 31 0.158 0.000 0.377 - 1T2068 HO3 32 0.422 0.457 0.377 - 1T2068 OH1 33 0.084 0.000 0.583 - 1T2068 OH2 34 0.348 0.457 0.583 - 1T2068 OH4 35 0.257 0.000 0.377 - 1T2068 OH3 36 0.521 0.457 0.377 - 1T2068 FEO4 37 0.171 0.152 0.480 - 1T2068 FEO2 38 0.434 0.609 0.480 - 1T2068 FEO1 39 0.171 0.762 0.480 - 1T2068 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2068.itp b/package/ClayCode/data/data/UCS/TD21/T2068.itp deleted file mode 100644 index 32e349b2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2068.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2068 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2068 OB33 1 -1.049975 16.000000 - 2 ob 1 T2068 OB11 2 -1.049975 16.000000 - 3 obts 1 T2068 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2068 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2068 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2068 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2068 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2068 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2068 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2068 OBT12 10 -1.168775 16.000000 - 11 st 1 T2068 ST3 11 2.100000 28.090000 - 12 st 1 T2068 ST1 12 2.100000 28.090000 - 13 at 1 T2068 AT2 13 1.575000 26.980000 - 14 fet 1 T2068 FET4 14 1.575000 55.850000 - 15 ob 1 T2068 OB77 15 -1.049975 16.000000 - 16 ob 1 T2068 OB55 16 -1.049975 16.000000 - 17 obts 1 T2068 OBT66 17 -1.168775 16.000000 - 18 ob 1 T2068 OB88 18 -1.049975 16.000000 - 19 obts 1 T2068 OBT67 19 -1.168775 16.000000 - 20 ob 1 T2068 OB85 20 -1.049975 16.000000 - 21 obts 1 T2068 OBT65 21 -1.168775 16.000000 - 22 ob 1 T2068 OB78 22 -1.049975 16.000000 - 23 ob 1 T2068 OB87 23 -1.049975 16.000000 - 24 obts 1 T2068 OBT56 24 -1.168775 16.000000 - 25 st 1 T2068 ST7 25 2.100000 28.090000 - 26 st 1 T2068 ST5 26 2.100000 28.090000 - 27 at 1 T2068 AT6 27 1.575000 26.980000 - 28 st 1 T2068 ST8 28 2.100000 28.090000 - 29 ho 1 T2068 HO1 29 0.425000 1.008000 - 30 ho 1 T2068 HO2 30 0.425000 1.008000 - 31 ho 1 T2068 HO4 31 0.425000 1.008000 - 32 ho 1 T2068 HO3 32 0.425000 1.008000 - 33 oh 1 T2068 OH1 33 -0.949975 16.000000 - 34 oh 1 T2068 OH2 34 -0.949975 16.000000 - 35 oh 1 T2068 OH4 35 -0.949975 16.000000 - 36 oh 1 T2068 OH3 36 -0.949975 16.000000 - 37 feo 1 T2068 FEO4 37 1.575000 55.850000 - 38 feo 1 T2068 FEO2 38 1.575000 55.850000 - 39 feo 1 T2068 FEO1 39 1.575000 55.850000 - 40 feo 1 T2068 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2069.gro b/package/ClayCode/data/data/UCS/TD21/T2069.gro deleted file mode 100644 index bdfb3e8e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2069.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2069 - 40 - 1T2069 OB33 1 0.049 0.285 0.590 - 1T2069 OB11 2 0.312 0.742 0.590 - 1T2069OBT22 3 0.049 0.629 0.590 - 1T2069 OB44 4 0.312 0.172 0.590 - 1T2069OBT23 5 0.009 0.457 0.796 - 1T2069 OB41 6 0.272 0.000 0.796 - 1T2069OBT21 7 -0.127 0.686 0.814 - 1T2069 OB34 8 0.137 0.229 0.814 - 1T2069 OB43 9 0.401 0.229 0.814 - 1T2069OBT12 10 0.137 0.686 0.814 - 1T2069 ST3 11 0.017 0.301 0.753 - 1T2069 ST1 12 0.281 0.758 0.753 - 1T2069 AT2 13 0.017 0.613 0.753 - 1T2069 ST4 14 0.281 0.156 0.753 - 1T2069 OB77 15 0.292 0.285 0.370 - 1T2069 OB55 16 0.029 0.742 0.370 - 1T2069OBT66 17 0.292 0.629 0.370 - 1T2069OBT88 18 0.029 0.172 0.370 - 1T2069OBT67 19 0.333 0.457 0.164 - 1T2069OBT85 20 0.069 0.000 0.164 - 1T2069OBT65 21 0.468 0.686 0.146 - 1T2069OBT78 22 0.204 0.229 0.146 - 1T2069OBT87 23 -0.060 0.229 0.146 - 1T2069OBT56 24 0.204 0.686 0.146 - 1T2069 ST7 25 0.324 0.301 0.207 - 1T2069 ST5 26 0.060 0.758 0.207 - 1T2069 AT6 27 0.324 0.613 0.207 - 1T2069 FET8 28 0.060 0.156 0.207 - 1T2069 HO1 29 0.183 0.000 0.583 - 1T2069 HO2 30 0.447 0.457 0.583 - 1T2069 HO4 31 0.158 0.000 0.377 - 1T2069 HO3 32 0.422 0.457 0.377 - 1T2069 OH1 33 0.084 0.000 0.583 - 1T2069 OH2 34 0.348 0.457 0.583 - 1T2069 OH4 35 0.257 0.000 0.377 - 1T2069 OH3 36 0.521 0.457 0.377 - 1T2069 FEO4 37 0.171 0.152 0.480 - 1T2069 FEO2 38 0.434 0.609 0.480 - 1T2069 FEO1 39 0.171 0.762 0.480 - 1T2069 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2069.itp b/package/ClayCode/data/data/UCS/TD21/T2069.itp deleted file mode 100644 index 23382bd9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2069.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2069 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2069 OB33 1 -1.049975 16.000000 - 2 ob 1 T2069 OB11 2 -1.049975 16.000000 - 3 obts 1 T2069 OBT22 3 -1.168775 16.000000 - 4 ob 1 T2069 OB44 4 -1.049975 16.000000 - 5 obts 1 T2069 OBT23 5 -1.168775 16.000000 - 6 ob 1 T2069 OB41 6 -1.049975 16.000000 - 7 obts 1 T2069 OBT21 7 -1.168775 16.000000 - 8 ob 1 T2069 OB34 8 -1.049975 16.000000 - 9 ob 1 T2069 OB43 9 -1.049975 16.000000 - 10 obts 1 T2069 OBT12 10 -1.168775 16.000000 - 11 st 1 T2069 ST3 11 2.100000 28.090000 - 12 st 1 T2069 ST1 12 2.100000 28.090000 - 13 at 1 T2069 AT2 13 1.575000 26.980000 - 14 st 1 T2069 ST4 14 2.100000 28.090000 - 15 ob 1 T2069 OB77 15 -1.049975 16.000000 - 16 ob 1 T2069 OB55 16 -1.049975 16.000000 - 17 obts 1 T2069 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2069 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2069 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2069 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2069 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2069 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2069 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2069 OBT56 24 -1.168775 16.000000 - 25 st 1 T2069 ST7 25 2.100000 28.090000 - 26 st 1 T2069 ST5 26 2.100000 28.090000 - 27 at 1 T2069 AT6 27 1.575000 26.980000 - 28 fet 1 T2069 FET8 28 1.575000 55.850000 - 29 ho 1 T2069 HO1 29 0.425000 1.008000 - 30 ho 1 T2069 HO2 30 0.425000 1.008000 - 31 ho 1 T2069 HO4 31 0.425000 1.008000 - 32 ho 1 T2069 HO3 32 0.425000 1.008000 - 33 oh 1 T2069 OH1 33 -0.949975 16.000000 - 34 oh 1 T2069 OH2 34 -0.949975 16.000000 - 35 oh 1 T2069 OH4 35 -0.949975 16.000000 - 36 oh 1 T2069 OH3 36 -0.949975 16.000000 - 37 feo 1 T2069 FEO4 37 1.575000 55.850000 - 38 feo 1 T2069 FEO2 38 1.575000 55.850000 - 39 feo 1 T2069 FEO1 39 1.575000 55.850000 - 40 feo 1 T2069 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2070.gro b/package/ClayCode/data/data/UCS/TD21/T2070.gro deleted file mode 100644 index 9a22ec22..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2070.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2070 - 40 - 1T2070 OB33 1 0.049 0.285 0.590 - 1T2070 OB11 2 0.312 0.742 0.590 - 1T2070OBT22 3 0.049 0.629 0.590 - 1T2070 OB44 4 0.312 0.172 0.590 - 1T2070OBT23 5 0.009 0.457 0.796 - 1T2070 OB41 6 0.272 0.000 0.796 - 1T2070OBT21 7 -0.127 0.686 0.814 - 1T2070 OB34 8 0.137 0.229 0.814 - 1T2070 OB43 9 0.401 0.229 0.814 - 1T2070OBT12 10 0.137 0.686 0.814 - 1T2070 ST3 11 0.017 0.301 0.753 - 1T2070 ST1 12 0.281 0.758 0.753 - 1T2070 AT2 13 0.017 0.613 0.753 - 1T2070 ST4 14 0.281 0.156 0.753 - 1T2070 OB77 15 0.292 0.285 0.370 - 1T2070 OB55 16 0.029 0.742 0.370 - 1T2070OBT66 17 0.292 0.629 0.370 - 1T2070 OB88 18 0.029 0.172 0.370 - 1T2070OBT67 19 0.333 0.457 0.164 - 1T2070 OB85 20 0.069 0.000 0.164 - 1T2070OBT65 21 0.468 0.686 0.146 - 1T2070 OB78 22 0.204 0.229 0.146 - 1T2070 OB87 23 -0.060 0.229 0.146 - 1T2070OBT56 24 0.204 0.686 0.146 - 1T2070 ST7 25 0.324 0.301 0.207 - 1T2070 ST5 26 0.060 0.758 0.207 - 1T2070 AT6 27 0.324 0.613 0.207 - 1T2070 ST8 28 0.060 0.156 0.207 - 1T2070 HO1 29 0.183 0.000 0.583 - 1T2070 HO2 30 0.447 0.457 0.583 - 1T2070 HO4 31 0.158 0.000 0.377 - 1T2070 HO3 32 0.422 0.457 0.377 - 1T2070 OH1 33 0.084 0.000 0.583 - 1T2070 OH2 34 0.348 0.457 0.583 - 1T2070 OH4 35 0.257 0.000 0.377 - 1T2070 OH3 36 0.521 0.457 0.377 - 1T2070 AO4 37 0.171 0.152 0.480 - 1T2070 FEO2 38 0.434 0.609 0.480 - 1T2070 FEO1 39 0.171 0.762 0.480 - 1T2070 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2070.itp b/package/ClayCode/data/data/UCS/TD21/T2070.itp deleted file mode 100644 index c5023c49..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2070.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2070 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2070 OB33 1 -1.049983 16.000000 - 2 ob 1 T2070 OB11 2 -1.049983 16.000000 - 3 obts 1 T2070 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2070 OB44 4 -1.049983 16.000000 - 5 obts 1 T2070 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2070 OB41 6 -1.049983 16.000000 - 7 obts 1 T2070 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2070 OB34 8 -1.049983 16.000000 - 9 ob 1 T2070 OB43 9 -1.049983 16.000000 - 10 obts 1 T2070 OBT12 10 -1.168783 16.000000 - 11 st 1 T2070 ST3 11 2.100000 28.090000 - 12 st 1 T2070 ST1 12 2.100000 28.090000 - 13 at 1 T2070 AT2 13 1.575000 26.980000 - 14 st 1 T2070 ST4 14 2.100000 28.090000 - 15 ob 1 T2070 OB77 15 -1.049983 16.000000 - 16 ob 1 T2070 OB55 16 -1.049983 16.000000 - 17 obts 1 T2070 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2070 OB88 18 -1.049983 16.000000 - 19 obts 1 T2070 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2070 OB85 20 -1.049983 16.000000 - 21 obts 1 T2070 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2070 OB78 22 -1.049983 16.000000 - 23 ob 1 T2070 OB87 23 -1.049983 16.000000 - 24 obts 1 T2070 OBT56 24 -1.168783 16.000000 - 25 st 1 T2070 ST7 25 2.100000 28.090000 - 26 st 1 T2070 ST5 26 2.100000 28.090000 - 27 at 1 T2070 AT6 27 1.575000 26.980000 - 28 st 1 T2070 ST8 28 2.100000 28.090000 - 29 ho 1 T2070 HO1 29 0.425000 1.008000 - 30 ho 1 T2070 HO2 30 0.425000 1.008000 - 31 ho 1 T2070 HO4 31 0.425000 1.008000 - 32 ho 1 T2070 HO3 32 0.425000 1.008000 - 33 oh 1 T2070 OH1 33 -0.949985 16.000000 - 34 oh 1 T2070 OH2 34 -0.949985 16.000000 - 35 oh 1 T2070 OH4 35 -0.949985 16.000000 - 36 oh 1 T2070 OH3 36 -0.949985 16.000000 - 37 ao 1 T2070 AO4 37 1.575000 26.980000 - 38 feo 1 T2070 FEO2 38 1.575000 55.850000 - 39 feo 1 T2070 FEO1 39 1.575000 55.850000 - 40 feo 1 T2070 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2071.gro b/package/ClayCode/data/data/UCS/TD21/T2071.gro deleted file mode 100644 index ef00193d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2071.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2071 - 40 - 1T2071OBO33 1 0.049 0.285 0.590 - 1T2071 OB11 2 0.312 0.742 0.590 - 1T2071OBT22 3 0.049 0.629 0.590 - 1T2071OBO44 4 0.312 0.172 0.590 - 1T2071OBT23 5 0.009 0.457 0.796 - 1T2071 OB41 6 0.272 0.000 0.796 - 1T2071OBT21 7 -0.127 0.686 0.814 - 1T2071 OB34 8 0.137 0.229 0.814 - 1T2071 OB43 9 0.401 0.229 0.814 - 1T2071OBT12 10 0.137 0.686 0.814 - 1T2071 ST3 11 0.017 0.301 0.753 - 1T2071 ST1 12 0.281 0.758 0.753 - 1T2071 AT2 13 0.017 0.613 0.753 - 1T2071 ST4 14 0.281 0.156 0.753 - 1T2071OBO77 15 0.292 0.285 0.370 - 1T2071 OB55 16 0.029 0.742 0.370 - 1T2071OBT66 17 0.292 0.629 0.370 - 1T2071OBO88 18 0.029 0.172 0.370 - 1T2071OBT67 19 0.333 0.457 0.164 - 1T2071 OB85 20 0.069 0.000 0.164 - 1T2071OBT65 21 0.468 0.686 0.146 - 1T2071 OB78 22 0.204 0.229 0.146 - 1T2071 OB87 23 -0.060 0.229 0.146 - 1T2071OBT56 24 0.204 0.686 0.146 - 1T2071 ST7 25 0.324 0.301 0.207 - 1T2071 ST5 26 0.060 0.758 0.207 - 1T2071 AT6 27 0.324 0.613 0.207 - 1T2071 ST8 28 0.060 0.156 0.207 - 1T2071 HO1 29 0.183 0.000 0.583 - 1T2071 HO2 30 0.447 0.457 0.583 - 1T2071 HO4 31 0.158 0.000 0.377 - 1T2071 HO3 32 0.422 0.457 0.377 - 1T2071 OHS1 33 0.084 0.000 0.583 - 1T2071 OH2 34 0.348 0.457 0.583 - 1T2071 OHS4 35 0.257 0.000 0.377 - 1T2071 OH3 36 0.521 0.457 0.377 - 1T2071 FE24 37 0.171 0.152 0.480 - 1T2071 FEO2 38 0.434 0.609 0.480 - 1T2071 FEO1 39 0.171 0.762 0.480 - 1T2071 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2071.itp b/package/ClayCode/data/data/UCS/TD21/T2071.itp deleted file mode 100644 index f48005e2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2071.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2071 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2071 OBO33 1 -1.180792 16.000000 - 2 ob 1 T2071 OB11 2 -1.049992 16.000000 - 3 obts 1 T2071 OBT22 3 -1.168792 16.000000 - 4 obos 1 T2071 OBO44 4 -1.180792 16.000000 - 5 obts 1 T2071 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2071 OB41 6 -1.049992 16.000000 - 7 obts 1 T2071 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2071 OB34 8 -1.049992 16.000000 - 9 ob 1 T2071 OB43 9 -1.049992 16.000000 - 10 obts 1 T2071 OBT12 10 -1.168792 16.000000 - 11 st 1 T2071 ST3 11 2.100000 28.090000 - 12 st 1 T2071 ST1 12 2.100000 28.090000 - 13 at 1 T2071 AT2 13 1.575000 26.980000 - 14 st 1 T2071 ST4 14 2.100000 28.090000 - 15 obos 1 T2071 OBO77 15 -1.180792 16.000000 - 16 ob 1 T2071 OB55 16 -1.049992 16.000000 - 17 obts 1 T2071 OBT66 17 -1.168792 16.000000 - 18 obos 1 T2071 OBO88 18 -1.180792 16.000000 - 19 obts 1 T2071 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2071 OB85 20 -1.049992 16.000000 - 21 obts 1 T2071 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2071 OB78 22 -1.049992 16.000000 - 23 ob 1 T2071 OB87 23 -1.049992 16.000000 - 24 obts 1 T2071 OBT56 24 -1.168792 16.000000 - 25 st 1 T2071 ST7 25 2.100000 28.090000 - 26 st 1 T2071 ST5 26 2.100000 28.090000 - 27 at 1 T2071 AT6 27 1.575000 26.980000 - 28 st 1 T2071 ST8 28 2.100000 28.090000 - 29 ho 1 T2071 HO1 29 0.425000 1.008000 - 30 ho 1 T2071 HO2 30 0.425000 1.008000 - 31 ho 1 T2071 HO4 31 0.425000 1.008000 - 32 ho 1 T2071 HO3 32 0.425000 1.008000 - 33 ohs 1 T2071 OHS1 33 -1.080790 16.000000 - 34 oh 1 T2071 OH2 34 -0.949990 16.000000 - 35 ohs 1 T2071 OHS4 35 -1.080790 16.000000 - 36 oh 1 T2071 OH3 36 -0.949990 16.000000 - 37 fe2 1 T2071 FE24 37 1.360000 55.850000 - 38 feo 1 T2071 FEO2 38 1.575000 55.850000 - 39 feo 1 T2071 FEO1 39 1.575000 55.850000 - 40 feo 1 T2071 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2072.gro b/package/ClayCode/data/data/UCS/TD21/T2072.gro deleted file mode 100644 index 59afbe83..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2072.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2072 - 40 - 1T2072OBO33 1 0.049 0.285 0.590 - 1T2072 OB11 2 0.312 0.742 0.590 - 1T2072OBT22 3 0.049 0.629 0.590 - 1T2072OBO44 4 0.312 0.172 0.590 - 1T2072OBT23 5 0.009 0.457 0.796 - 1T2072 OB41 6 0.272 0.000 0.796 - 1T2072OBT21 7 -0.127 0.686 0.814 - 1T2072 OB34 8 0.137 0.229 0.814 - 1T2072 OB43 9 0.401 0.229 0.814 - 1T2072OBT12 10 0.137 0.686 0.814 - 1T2072 ST3 11 0.017 0.301 0.753 - 1T2072 ST1 12 0.281 0.758 0.753 - 1T2072 AT2 13 0.017 0.613 0.753 - 1T2072 ST4 14 0.281 0.156 0.753 - 1T2072OBO77 15 0.292 0.285 0.370 - 1T2072 OB55 16 0.029 0.742 0.370 - 1T2072OBT66 17 0.292 0.629 0.370 - 1T2072OBO88 18 0.029 0.172 0.370 - 1T2072OBT67 19 0.333 0.457 0.164 - 1T2072 OB85 20 0.069 0.000 0.164 - 1T2072OBT65 21 0.468 0.686 0.146 - 1T2072 OB78 22 0.204 0.229 0.146 - 1T2072 OB87 23 -0.060 0.229 0.146 - 1T2072OBT56 24 0.204 0.686 0.146 - 1T2072 ST7 25 0.324 0.301 0.207 - 1T2072 ST5 26 0.060 0.758 0.207 - 1T2072 AT6 27 0.324 0.613 0.207 - 1T2072 ST8 28 0.060 0.156 0.207 - 1T2072 HO1 29 0.183 0.000 0.583 - 1T2072 HO2 30 0.447 0.457 0.583 - 1T2072 HO4 31 0.158 0.000 0.377 - 1T2072 HO3 32 0.422 0.457 0.377 - 1T2072 OHS1 33 0.084 0.000 0.583 - 1T2072 OH2 34 0.348 0.457 0.583 - 1T2072 OHS4 35 0.257 0.000 0.377 - 1T2072 OH3 36 0.521 0.457 0.377 - 1T2072 MGO4 37 0.171 0.152 0.480 - 1T2072 FEO2 38 0.434 0.609 0.480 - 1T2072 FEO1 39 0.171 0.762 0.480 - 1T2072 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2072.itp b/package/ClayCode/data/data/UCS/TD21/T2072.itp deleted file mode 100644 index 4da42a2f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2072.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2072 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2072 OBO33 1 -1.180792 16.000000 - 2 ob 1 T2072 OB11 2 -1.049992 16.000000 - 3 obts 1 T2072 OBT22 3 -1.168792 16.000000 - 4 obos 1 T2072 OBO44 4 -1.180792 16.000000 - 5 obts 1 T2072 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2072 OB41 6 -1.049992 16.000000 - 7 obts 1 T2072 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2072 OB34 8 -1.049992 16.000000 - 9 ob 1 T2072 OB43 9 -1.049992 16.000000 - 10 obts 1 T2072 OBT12 10 -1.168792 16.000000 - 11 st 1 T2072 ST3 11 2.100000 28.090000 - 12 st 1 T2072 ST1 12 2.100000 28.090000 - 13 at 1 T2072 AT2 13 1.575000 26.980000 - 14 st 1 T2072 ST4 14 2.100000 28.090000 - 15 obos 1 T2072 OBO77 15 -1.180792 16.000000 - 16 ob 1 T2072 OB55 16 -1.049992 16.000000 - 17 obts 1 T2072 OBT66 17 -1.168792 16.000000 - 18 obos 1 T2072 OBO88 18 -1.180792 16.000000 - 19 obts 1 T2072 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2072 OB85 20 -1.049992 16.000000 - 21 obts 1 T2072 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2072 OB78 22 -1.049992 16.000000 - 23 ob 1 T2072 OB87 23 -1.049992 16.000000 - 24 obts 1 T2072 OBT56 24 -1.168792 16.000000 - 25 st 1 T2072 ST7 25 2.100000 28.090000 - 26 st 1 T2072 ST5 26 2.100000 28.090000 - 27 at 1 T2072 AT6 27 1.575000 26.980000 - 28 st 1 T2072 ST8 28 2.100000 28.090000 - 29 ho 1 T2072 HO1 29 0.425000 1.008000 - 30 ho 1 T2072 HO2 30 0.425000 1.008000 - 31 ho 1 T2072 HO4 31 0.425000 1.008000 - 32 ho 1 T2072 HO3 32 0.425000 1.008000 - 33 ohs 1 T2072 OHS1 33 -1.080790 16.000000 - 34 oh 1 T2072 OH2 34 -0.949990 16.000000 - 35 ohs 1 T2072 OHS4 35 -1.080790 16.000000 - 36 oh 1 T2072 OH3 36 -0.949990 16.000000 - 37 mgo 1 T2072 MGO4 37 1.360000 24.310000 - 38 feo 1 T2072 FEO2 38 1.575000 55.850000 - 39 feo 1 T2072 FEO1 39 1.575000 55.850000 - 40 feo 1 T2072 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2073.gro b/package/ClayCode/data/data/UCS/TD21/T2073.gro deleted file mode 100644 index 831dd4d0..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2073.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2073 - 40 - 1T2073 OB33 1 0.049 0.285 0.590 - 1T2073 OB11 2 0.312 0.742 0.590 - 1T2073OBT22 3 0.049 0.629 0.590 - 1T2073OBT44 4 0.312 0.172 0.590 - 1T2073OBT23 5 0.009 0.457 0.796 - 1T2073OBT41 6 0.272 0.000 0.796 - 1T2073OBT21 7 -0.127 0.686 0.814 - 1T2073OBT34 8 0.137 0.229 0.814 - 1T2073OBT43 9 0.401 0.229 0.814 - 1T2073OBT12 10 0.137 0.686 0.814 - 1T2073 ST3 11 0.017 0.301 0.753 - 1T2073 ST1 12 0.281 0.758 0.753 - 1T2073 AT2 13 0.017 0.613 0.753 - 1T2073 FET4 14 0.281 0.156 0.753 - 1T2073 OB77 15 0.292 0.285 0.370 - 1T2073 OB55 16 0.029 0.742 0.370 - 1T2073 OB66 17 0.292 0.629 0.370 - 1T2073OBT88 18 0.029 0.172 0.370 - 1T2073 OB67 19 0.333 0.457 0.164 - 1T2073OBT85 20 0.069 0.000 0.164 - 1T2073 OB65 21 0.468 0.686 0.146 - 1T2073OBT78 22 0.204 0.229 0.146 - 1T2073OBT87 23 -0.060 0.229 0.146 - 1T2073 OB56 24 0.204 0.686 0.146 - 1T2073 ST7 25 0.324 0.301 0.207 - 1T2073 ST5 26 0.060 0.758 0.207 - 1T2073 ST6 27 0.324 0.613 0.207 - 1T2073 AT8 28 0.060 0.156 0.207 - 1T2073 HO1 29 0.183 0.000 0.583 - 1T2073 HO2 30 0.447 0.457 0.583 - 1T2073 HO4 31 0.158 0.000 0.377 - 1T2073 HO3 32 0.422 0.457 0.377 - 1T2073 OH1 33 0.084 0.000 0.583 - 1T2073 OH2 34 0.348 0.457 0.583 - 1T2073 OH4 35 0.257 0.000 0.377 - 1T2073 OH3 36 0.521 0.457 0.377 - 1T2073 FEO4 37 0.171 0.152 0.480 - 1T2073 FEO2 38 0.434 0.609 0.480 - 1T2073 FEO1 39 0.171 0.762 0.480 - 1T2073 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2073.itp b/package/ClayCode/data/data/UCS/TD21/T2073.itp deleted file mode 100644 index 9f4af5f9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2073.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2073 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2073 OB33 1 -1.049975 16.000000 - 2 ob 1 T2073 OB11 2 -1.049975 16.000000 - 3 obts 1 T2073 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2073 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2073 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2073 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2073 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2073 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2073 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2073 OBT12 10 -1.168775 16.000000 - 11 st 1 T2073 ST3 11 2.100000 28.090000 - 12 st 1 T2073 ST1 12 2.100000 28.090000 - 13 at 1 T2073 AT2 13 1.575000 26.980000 - 14 fet 1 T2073 FET4 14 1.575000 55.850000 - 15 ob 1 T2073 OB77 15 -1.049975 16.000000 - 16 ob 1 T2073 OB55 16 -1.049975 16.000000 - 17 ob 1 T2073 OB66 17 -1.049975 16.000000 - 18 obts 1 T2073 OBT88 18 -1.168775 16.000000 - 19 ob 1 T2073 OB67 19 -1.049975 16.000000 - 20 obts 1 T2073 OBT85 20 -1.168775 16.000000 - 21 ob 1 T2073 OB65 21 -1.049975 16.000000 - 22 obts 1 T2073 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2073 OBT87 23 -1.168775 16.000000 - 24 ob 1 T2073 OB56 24 -1.049975 16.000000 - 25 st 1 T2073 ST7 25 2.100000 28.090000 - 26 st 1 T2073 ST5 26 2.100000 28.090000 - 27 st 1 T2073 ST6 27 2.100000 28.090000 - 28 at 1 T2073 AT8 28 1.575000 26.980000 - 29 ho 1 T2073 HO1 29 0.425000 1.008000 - 30 ho 1 T2073 HO2 30 0.425000 1.008000 - 31 ho 1 T2073 HO4 31 0.425000 1.008000 - 32 ho 1 T2073 HO3 32 0.425000 1.008000 - 33 oh 1 T2073 OH1 33 -0.949975 16.000000 - 34 oh 1 T2073 OH2 34 -0.949975 16.000000 - 35 oh 1 T2073 OH4 35 -0.949975 16.000000 - 36 oh 1 T2073 OH3 36 -0.949975 16.000000 - 37 feo 1 T2073 FEO4 37 1.575000 55.850000 - 38 feo 1 T2073 FEO2 38 1.575000 55.850000 - 39 feo 1 T2073 FEO1 39 1.575000 55.850000 - 40 feo 1 T2073 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2074.gro b/package/ClayCode/data/data/UCS/TD21/T2074.gro deleted file mode 100644 index 0998223e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2074.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2074 - 40 - 1T2074 OB33 1 0.049 0.285 0.590 - 1T2074 OB11 2 0.312 0.742 0.590 - 1T2074OBT22 3 0.049 0.629 0.590 - 1T2074 OB44 4 0.312 0.172 0.590 - 1T2074OBT23 5 0.009 0.457 0.796 - 1T2074 OB41 6 0.272 0.000 0.796 - 1T2074OBT21 7 -0.127 0.686 0.814 - 1T2074 OB34 8 0.137 0.229 0.814 - 1T2074 OB43 9 0.401 0.229 0.814 - 1T2074OBT12 10 0.137 0.686 0.814 - 1T2074 ST3 11 0.017 0.301 0.753 - 1T2074 ST1 12 0.281 0.758 0.753 - 1T2074 AT2 13 0.017 0.613 0.753 - 1T2074 ST4 14 0.281 0.156 0.753 - 1T2074 OB77 15 0.292 0.285 0.370 - 1T2074 OB55 16 0.029 0.742 0.370 - 1T2074OBT66 17 0.292 0.629 0.370 - 1T2074OBT88 18 0.029 0.172 0.370 - 1T2074OBT67 19 0.333 0.457 0.164 - 1T2074OBT85 20 0.069 0.000 0.164 - 1T2074OBT65 21 0.468 0.686 0.146 - 1T2074OBT78 22 0.204 0.229 0.146 - 1T2074OBT87 23 -0.060 0.229 0.146 - 1T2074OBT56 24 0.204 0.686 0.146 - 1T2074 ST7 25 0.324 0.301 0.207 - 1T2074 ST5 26 0.060 0.758 0.207 - 1T2074 FET6 27 0.324 0.613 0.207 - 1T2074 AT8 28 0.060 0.156 0.207 - 1T2074 HO1 29 0.183 0.000 0.583 - 1T2074 HO2 30 0.447 0.457 0.583 - 1T2074 HO4 31 0.158 0.000 0.377 - 1T2074 HO3 32 0.422 0.457 0.377 - 1T2074 OH1 33 0.084 0.000 0.583 - 1T2074 OH2 34 0.348 0.457 0.583 - 1T2074 OH4 35 0.257 0.000 0.377 - 1T2074 OH3 36 0.521 0.457 0.377 - 1T2074 FEO4 37 0.171 0.152 0.480 - 1T2074 FEO2 38 0.434 0.609 0.480 - 1T2074 FEO1 39 0.171 0.762 0.480 - 1T2074 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2074.itp b/package/ClayCode/data/data/UCS/TD21/T2074.itp deleted file mode 100644 index 418eb127..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2074.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2074 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2074 OB33 1 -1.049975 16.000000 - 2 ob 1 T2074 OB11 2 -1.049975 16.000000 - 3 obts 1 T2074 OBT22 3 -1.168775 16.000000 - 4 ob 1 T2074 OB44 4 -1.049975 16.000000 - 5 obts 1 T2074 OBT23 5 -1.168775 16.000000 - 6 ob 1 T2074 OB41 6 -1.049975 16.000000 - 7 obts 1 T2074 OBT21 7 -1.168775 16.000000 - 8 ob 1 T2074 OB34 8 -1.049975 16.000000 - 9 ob 1 T2074 OB43 9 -1.049975 16.000000 - 10 obts 1 T2074 OBT12 10 -1.168775 16.000000 - 11 st 1 T2074 ST3 11 2.100000 28.090000 - 12 st 1 T2074 ST1 12 2.100000 28.090000 - 13 at 1 T2074 AT2 13 1.575000 26.980000 - 14 st 1 T2074 ST4 14 2.100000 28.090000 - 15 ob 1 T2074 OB77 15 -1.049975 16.000000 - 16 ob 1 T2074 OB55 16 -1.049975 16.000000 - 17 obts 1 T2074 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2074 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2074 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2074 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2074 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2074 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2074 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2074 OBT56 24 -1.168775 16.000000 - 25 st 1 T2074 ST7 25 2.100000 28.090000 - 26 st 1 T2074 ST5 26 2.100000 28.090000 - 27 fet 1 T2074 FET6 27 1.575000 55.850000 - 28 at 1 T2074 AT8 28 1.575000 26.980000 - 29 ho 1 T2074 HO1 29 0.425000 1.008000 - 30 ho 1 T2074 HO2 30 0.425000 1.008000 - 31 ho 1 T2074 HO4 31 0.425000 1.008000 - 32 ho 1 T2074 HO3 32 0.425000 1.008000 - 33 oh 1 T2074 OH1 33 -0.949975 16.000000 - 34 oh 1 T2074 OH2 34 -0.949975 16.000000 - 35 oh 1 T2074 OH4 35 -0.949975 16.000000 - 36 oh 1 T2074 OH3 36 -0.949975 16.000000 - 37 feo 1 T2074 FEO4 37 1.575000 55.850000 - 38 feo 1 T2074 FEO2 38 1.575000 55.850000 - 39 feo 1 T2074 FEO1 39 1.575000 55.850000 - 40 feo 1 T2074 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2075.gro b/package/ClayCode/data/data/UCS/TD21/T2075.gro deleted file mode 100644 index 2c090a5a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2075.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2075 - 40 - 1T2075 OB33 1 0.049 0.285 0.590 - 1T2075 OB11 2 0.312 0.742 0.590 - 1T2075OBT22 3 0.049 0.629 0.590 - 1T2075 OB44 4 0.312 0.172 0.590 - 1T2075OBT23 5 0.009 0.457 0.796 - 1T2075 OB41 6 0.272 0.000 0.796 - 1T2075OBT21 7 -0.127 0.686 0.814 - 1T2075 OB34 8 0.137 0.229 0.814 - 1T2075 OB43 9 0.401 0.229 0.814 - 1T2075OBT12 10 0.137 0.686 0.814 - 1T2075 ST3 11 0.017 0.301 0.753 - 1T2075 ST1 12 0.281 0.758 0.753 - 1T2075 AT2 13 0.017 0.613 0.753 - 1T2075 ST4 14 0.281 0.156 0.753 - 1T2075 OB77 15 0.292 0.285 0.370 - 1T2075 OB55 16 0.029 0.742 0.370 - 1T2075 OB66 17 0.292 0.629 0.370 - 1T2075OBT88 18 0.029 0.172 0.370 - 1T2075 OB67 19 0.333 0.457 0.164 - 1T2075OBT85 20 0.069 0.000 0.164 - 1T2075 OB65 21 0.468 0.686 0.146 - 1T2075OBT78 22 0.204 0.229 0.146 - 1T2075OBT87 23 -0.060 0.229 0.146 - 1T2075 OB56 24 0.204 0.686 0.146 - 1T2075 ST7 25 0.324 0.301 0.207 - 1T2075 ST5 26 0.060 0.758 0.207 - 1T2075 ST6 27 0.324 0.613 0.207 - 1T2075 AT8 28 0.060 0.156 0.207 - 1T2075 HO1 29 0.183 0.000 0.583 - 1T2075 HO2 30 0.447 0.457 0.583 - 1T2075 HO4 31 0.158 0.000 0.377 - 1T2075 HO3 32 0.422 0.457 0.377 - 1T2075 OH1 33 0.084 0.000 0.583 - 1T2075 OH2 34 0.348 0.457 0.583 - 1T2075 OH4 35 0.257 0.000 0.377 - 1T2075 OH3 36 0.521 0.457 0.377 - 1T2075 AO4 37 0.171 0.152 0.480 - 1T2075 FEO2 38 0.434 0.609 0.480 - 1T2075 FEO1 39 0.171 0.762 0.480 - 1T2075 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2075.itp b/package/ClayCode/data/data/UCS/TD21/T2075.itp deleted file mode 100644 index 7d902f99..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2075.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2075 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2075 OB33 1 -1.049983 16.000000 - 2 ob 1 T2075 OB11 2 -1.049983 16.000000 - 3 obts 1 T2075 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2075 OB44 4 -1.049983 16.000000 - 5 obts 1 T2075 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2075 OB41 6 -1.049983 16.000000 - 7 obts 1 T2075 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2075 OB34 8 -1.049983 16.000000 - 9 ob 1 T2075 OB43 9 -1.049983 16.000000 - 10 obts 1 T2075 OBT12 10 -1.168783 16.000000 - 11 st 1 T2075 ST3 11 2.100000 28.090000 - 12 st 1 T2075 ST1 12 2.100000 28.090000 - 13 at 1 T2075 AT2 13 1.575000 26.980000 - 14 st 1 T2075 ST4 14 2.100000 28.090000 - 15 ob 1 T2075 OB77 15 -1.049983 16.000000 - 16 ob 1 T2075 OB55 16 -1.049983 16.000000 - 17 ob 1 T2075 OB66 17 -1.049983 16.000000 - 18 obts 1 T2075 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2075 OB67 19 -1.049983 16.000000 - 20 obts 1 T2075 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2075 OB65 21 -1.049983 16.000000 - 22 obts 1 T2075 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2075 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2075 OB56 24 -1.049983 16.000000 - 25 st 1 T2075 ST7 25 2.100000 28.090000 - 26 st 1 T2075 ST5 26 2.100000 28.090000 - 27 st 1 T2075 ST6 27 2.100000 28.090000 - 28 at 1 T2075 AT8 28 1.575000 26.980000 - 29 ho 1 T2075 HO1 29 0.425000 1.008000 - 30 ho 1 T2075 HO2 30 0.425000 1.008000 - 31 ho 1 T2075 HO4 31 0.425000 1.008000 - 32 ho 1 T2075 HO3 32 0.425000 1.008000 - 33 oh 1 T2075 OH1 33 -0.949985 16.000000 - 34 oh 1 T2075 OH2 34 -0.949985 16.000000 - 35 oh 1 T2075 OH4 35 -0.949985 16.000000 - 36 oh 1 T2075 OH3 36 -0.949985 16.000000 - 37 ao 1 T2075 AO4 37 1.575000 26.980000 - 38 feo 1 T2075 FEO2 38 1.575000 55.850000 - 39 feo 1 T2075 FEO1 39 1.575000 55.850000 - 40 feo 1 T2075 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2076.gro b/package/ClayCode/data/data/UCS/TD21/T2076.gro deleted file mode 100644 index 5a182a6b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2076.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2076 - 40 - 1T2076OBO33 1 0.049 0.285 0.590 - 1T2076 OB11 2 0.312 0.742 0.590 - 1T2076OBT22 3 0.049 0.629 0.590 - 1T2076OBO44 4 0.312 0.172 0.590 - 1T2076OBT23 5 0.009 0.457 0.796 - 1T2076 OB41 6 0.272 0.000 0.796 - 1T2076OBT21 7 -0.127 0.686 0.814 - 1T2076 OB34 8 0.137 0.229 0.814 - 1T2076 OB43 9 0.401 0.229 0.814 - 1T2076OBT12 10 0.137 0.686 0.814 - 1T2076 ST3 11 0.017 0.301 0.753 - 1T2076 ST1 12 0.281 0.758 0.753 - 1T2076 AT2 13 0.017 0.613 0.753 - 1T2076 ST4 14 0.281 0.156 0.753 - 1T2076OBO77 15 0.292 0.285 0.370 - 1T2076 OB55 16 0.029 0.742 0.370 - 1T2076 OB66 17 0.292 0.629 0.370 - 1T2076OBT88 18 0.029 0.172 0.370 - 1T2076 OB67 19 0.333 0.457 0.164 - 1T2076OBT85 20 0.069 0.000 0.164 - 1T2076 OB65 21 0.468 0.686 0.146 - 1T2076OBT78 22 0.204 0.229 0.146 - 1T2076OBT87 23 -0.060 0.229 0.146 - 1T2076 OB56 24 0.204 0.686 0.146 - 1T2076 ST7 25 0.324 0.301 0.207 - 1T2076 ST5 26 0.060 0.758 0.207 - 1T2076 ST6 27 0.324 0.613 0.207 - 1T2076 AT8 28 0.060 0.156 0.207 - 1T2076 HO1 29 0.183 0.000 0.583 - 1T2076 HO2 30 0.447 0.457 0.583 - 1T2076 HO4 31 0.158 0.000 0.377 - 1T2076 HO3 32 0.422 0.457 0.377 - 1T2076 OHS1 33 0.084 0.000 0.583 - 1T2076 OH2 34 0.348 0.457 0.583 - 1T2076 OHS4 35 0.257 0.000 0.377 - 1T2076 OH3 36 0.521 0.457 0.377 - 1T2076 FE24 37 0.171 0.152 0.480 - 1T2076 FEO2 38 0.434 0.609 0.480 - 1T2076 FEO1 39 0.171 0.762 0.480 - 1T2076 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2076.itp b/package/ClayCode/data/data/UCS/TD21/T2076.itp deleted file mode 100644 index c4c95d88..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2076.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2076 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2076 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2076 OB11 2 -1.055442 16.000000 - 3 obts 1 T2076 OBT22 3 -1.174242 16.000000 - 4 obos 1 T2076 OBO44 4 -1.186242 16.000000 - 5 obts 1 T2076 OBT23 5 -1.174242 16.000000 - 6 ob 1 T2076 OB41 6 -1.055442 16.000000 - 7 obts 1 T2076 OBT21 7 -1.174242 16.000000 - 8 ob 1 T2076 OB34 8 -1.055442 16.000000 - 9 ob 1 T2076 OB43 9 -1.055442 16.000000 - 10 obts 1 T2076 OBT12 10 -1.174242 16.000000 - 11 st 1 T2076 ST3 11 2.100000 28.090000 - 12 st 1 T2076 ST1 12 2.100000 28.090000 - 13 at 1 T2076 AT2 13 1.575000 26.980000 - 14 st 1 T2076 ST4 14 2.100000 28.090000 - 15 obos 1 T2076 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2076 OB55 16 -1.055442 16.000000 - 17 ob 1 T2076 OB66 17 -1.055442 16.000000 - 18 obts 1 T2076 OBT88 18 -1.174242 16.000000 - 19 ob 1 T2076 OB67 19 -1.055442 16.000000 - 20 obts 1 T2076 OBT85 20 -1.174242 16.000000 - 21 ob 1 T2076 OB65 21 -1.055442 16.000000 - 22 obts 1 T2076 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2076 OBT87 23 -1.174242 16.000000 - 24 ob 1 T2076 OB56 24 -1.055442 16.000000 - 25 st 1 T2076 ST7 25 2.100000 28.090000 - 26 st 1 T2076 ST5 26 2.100000 28.090000 - 27 st 1 T2076 ST6 27 2.100000 28.090000 - 28 at 1 T2076 AT8 28 1.575000 26.980000 - 29 ho 1 T2076 HO1 29 0.425000 1.008000 - 30 ho 1 T2076 HO2 30 0.425000 1.008000 - 31 ho 1 T2076 HO4 31 0.425000 1.008000 - 32 ho 1 T2076 HO3 32 0.425000 1.008000 - 33 ohs 1 T2076 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2076 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2076 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2076 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2076 FE24 37 1.360000 55.850000 - 38 feo 1 T2076 FEO2 38 1.575000 55.850000 - 39 feo 1 T2076 FEO1 39 1.575000 55.850000 - 40 feo 1 T2076 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2077.gro b/package/ClayCode/data/data/UCS/TD21/T2077.gro deleted file mode 100644 index 3179fdae..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2077.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2077 - 40 - 1T2077OBO33 1 0.049 0.285 0.590 - 1T2077 OB11 2 0.312 0.742 0.590 - 1T2077OBT22 3 0.049 0.629 0.590 - 1T2077OBO44 4 0.312 0.172 0.590 - 1T2077OBT23 5 0.009 0.457 0.796 - 1T2077 OB41 6 0.272 0.000 0.796 - 1T2077OBT21 7 -0.127 0.686 0.814 - 1T2077 OB34 8 0.137 0.229 0.814 - 1T2077 OB43 9 0.401 0.229 0.814 - 1T2077OBT12 10 0.137 0.686 0.814 - 1T2077 ST3 11 0.017 0.301 0.753 - 1T2077 ST1 12 0.281 0.758 0.753 - 1T2077 AT2 13 0.017 0.613 0.753 - 1T2077 ST4 14 0.281 0.156 0.753 - 1T2077OBO77 15 0.292 0.285 0.370 - 1T2077 OB55 16 0.029 0.742 0.370 - 1T2077 OB66 17 0.292 0.629 0.370 - 1T2077OBT88 18 0.029 0.172 0.370 - 1T2077 OB67 19 0.333 0.457 0.164 - 1T2077OBT85 20 0.069 0.000 0.164 - 1T2077 OB65 21 0.468 0.686 0.146 - 1T2077OBT78 22 0.204 0.229 0.146 - 1T2077OBT87 23 -0.060 0.229 0.146 - 1T2077 OB56 24 0.204 0.686 0.146 - 1T2077 ST7 25 0.324 0.301 0.207 - 1T2077 ST5 26 0.060 0.758 0.207 - 1T2077 ST6 27 0.324 0.613 0.207 - 1T2077 AT8 28 0.060 0.156 0.207 - 1T2077 HO1 29 0.183 0.000 0.583 - 1T2077 HO2 30 0.447 0.457 0.583 - 1T2077 HO4 31 0.158 0.000 0.377 - 1T2077 HO3 32 0.422 0.457 0.377 - 1T2077 OHS1 33 0.084 0.000 0.583 - 1T2077 OH2 34 0.348 0.457 0.583 - 1T2077 OHS4 35 0.257 0.000 0.377 - 1T2077 OH3 36 0.521 0.457 0.377 - 1T2077 MGO4 37 0.171 0.152 0.480 - 1T2077 FEO2 38 0.434 0.609 0.480 - 1T2077 FEO1 39 0.171 0.762 0.480 - 1T2077 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2077.itp b/package/ClayCode/data/data/UCS/TD21/T2077.itp deleted file mode 100644 index 22c27b5d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2077.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2077 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2077 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2077 OB11 2 -1.055442 16.000000 - 3 obts 1 T2077 OBT22 3 -1.174242 16.000000 - 4 obos 1 T2077 OBO44 4 -1.186242 16.000000 - 5 obts 1 T2077 OBT23 5 -1.174242 16.000000 - 6 ob 1 T2077 OB41 6 -1.055442 16.000000 - 7 obts 1 T2077 OBT21 7 -1.174242 16.000000 - 8 ob 1 T2077 OB34 8 -1.055442 16.000000 - 9 ob 1 T2077 OB43 9 -1.055442 16.000000 - 10 obts 1 T2077 OBT12 10 -1.174242 16.000000 - 11 st 1 T2077 ST3 11 2.100000 28.090000 - 12 st 1 T2077 ST1 12 2.100000 28.090000 - 13 at 1 T2077 AT2 13 1.575000 26.980000 - 14 st 1 T2077 ST4 14 2.100000 28.090000 - 15 obos 1 T2077 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2077 OB55 16 -1.055442 16.000000 - 17 ob 1 T2077 OB66 17 -1.055442 16.000000 - 18 obts 1 T2077 OBT88 18 -1.174242 16.000000 - 19 ob 1 T2077 OB67 19 -1.055442 16.000000 - 20 obts 1 T2077 OBT85 20 -1.174242 16.000000 - 21 ob 1 T2077 OB65 21 -1.055442 16.000000 - 22 obts 1 T2077 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2077 OBT87 23 -1.174242 16.000000 - 24 ob 1 T2077 OB56 24 -1.055442 16.000000 - 25 st 1 T2077 ST7 25 2.100000 28.090000 - 26 st 1 T2077 ST5 26 2.100000 28.090000 - 27 st 1 T2077 ST6 27 2.100000 28.090000 - 28 at 1 T2077 AT8 28 1.575000 26.980000 - 29 ho 1 T2077 HO1 29 0.425000 1.008000 - 30 ho 1 T2077 HO2 30 0.425000 1.008000 - 31 ho 1 T2077 HO4 31 0.425000 1.008000 - 32 ho 1 T2077 HO3 32 0.425000 1.008000 - 33 ohs 1 T2077 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2077 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2077 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2077 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2077 MGO4 37 1.360000 24.310000 - 38 feo 1 T2077 FEO2 38 1.575000 55.850000 - 39 feo 1 T2077 FEO1 39 1.575000 55.850000 - 40 feo 1 T2077 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2078.gro b/package/ClayCode/data/data/UCS/TD21/T2078.gro deleted file mode 100644 index f80c484e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2078.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2078 - 40 - 1T2078 OB33 1 0.049 0.285 0.590 - 1T2078 OB11 2 0.312 0.742 0.590 - 1T2078OBT22 3 0.049 0.629 0.590 - 1T2078OBT44 4 0.312 0.172 0.590 - 1T2078OBT23 5 0.009 0.457 0.796 - 1T2078OBT41 6 0.272 0.000 0.796 - 1T2078OBT21 7 -0.127 0.686 0.814 - 1T2078OBT34 8 0.137 0.229 0.814 - 1T2078OBT43 9 0.401 0.229 0.814 - 1T2078OBT12 10 0.137 0.686 0.814 - 1T2078 ST3 11 0.017 0.301 0.753 - 1T2078 ST1 12 0.281 0.758 0.753 - 1T2078 AT2 13 0.017 0.613 0.753 - 1T2078 FET4 14 0.281 0.156 0.753 - 1T2078 OB77 15 0.292 0.285 0.370 - 1T2078 OB55 16 0.029 0.742 0.370 - 1T2078OBT66 17 0.292 0.629 0.370 - 1T2078 OB88 18 0.029 0.172 0.370 - 1T2078OBT67 19 0.333 0.457 0.164 - 1T2078 OB85 20 0.069 0.000 0.164 - 1T2078OBT65 21 0.468 0.686 0.146 - 1T2078 OB78 22 0.204 0.229 0.146 - 1T2078 OB87 23 -0.060 0.229 0.146 - 1T2078OBT56 24 0.204 0.686 0.146 - 1T2078 ST7 25 0.324 0.301 0.207 - 1T2078 ST5 26 0.060 0.758 0.207 - 1T2078 FET6 27 0.324 0.613 0.207 - 1T2078 ST8 28 0.060 0.156 0.207 - 1T2078 HO1 29 0.183 0.000 0.583 - 1T2078 HO2 30 0.447 0.457 0.583 - 1T2078 HO4 31 0.158 0.000 0.377 - 1T2078 HO3 32 0.422 0.457 0.377 - 1T2078 OH1 33 0.084 0.000 0.583 - 1T2078 OH2 34 0.348 0.457 0.583 - 1T2078 OH4 35 0.257 0.000 0.377 - 1T2078 OH3 36 0.521 0.457 0.377 - 1T2078 FEO4 37 0.171 0.152 0.480 - 1T2078 FEO2 38 0.434 0.609 0.480 - 1T2078 FEO1 39 0.171 0.762 0.480 - 1T2078 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2078.itp b/package/ClayCode/data/data/UCS/TD21/T2078.itp deleted file mode 100644 index 81e05a20..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2078.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2078 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2078 OB33 1 -1.049975 16.000000 - 2 ob 1 T2078 OB11 2 -1.049975 16.000000 - 3 obts 1 T2078 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2078 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2078 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2078 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2078 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2078 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2078 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2078 OBT12 10 -1.168775 16.000000 - 11 st 1 T2078 ST3 11 2.100000 28.090000 - 12 st 1 T2078 ST1 12 2.100000 28.090000 - 13 at 1 T2078 AT2 13 1.575000 26.980000 - 14 fet 1 T2078 FET4 14 1.575000 55.850000 - 15 ob 1 T2078 OB77 15 -1.049975 16.000000 - 16 ob 1 T2078 OB55 16 -1.049975 16.000000 - 17 obts 1 T2078 OBT66 17 -1.168775 16.000000 - 18 ob 1 T2078 OB88 18 -1.049975 16.000000 - 19 obts 1 T2078 OBT67 19 -1.168775 16.000000 - 20 ob 1 T2078 OB85 20 -1.049975 16.000000 - 21 obts 1 T2078 OBT65 21 -1.168775 16.000000 - 22 ob 1 T2078 OB78 22 -1.049975 16.000000 - 23 ob 1 T2078 OB87 23 -1.049975 16.000000 - 24 obts 1 T2078 OBT56 24 -1.168775 16.000000 - 25 st 1 T2078 ST7 25 2.100000 28.090000 - 26 st 1 T2078 ST5 26 2.100000 28.090000 - 27 fet 1 T2078 FET6 27 1.575000 55.850000 - 28 st 1 T2078 ST8 28 2.100000 28.090000 - 29 ho 1 T2078 HO1 29 0.425000 1.008000 - 30 ho 1 T2078 HO2 30 0.425000 1.008000 - 31 ho 1 T2078 HO4 31 0.425000 1.008000 - 32 ho 1 T2078 HO3 32 0.425000 1.008000 - 33 oh 1 T2078 OH1 33 -0.949975 16.000000 - 34 oh 1 T2078 OH2 34 -0.949975 16.000000 - 35 oh 1 T2078 OH4 35 -0.949975 16.000000 - 36 oh 1 T2078 OH3 36 -0.949975 16.000000 - 37 feo 1 T2078 FEO4 37 1.575000 55.850000 - 38 feo 1 T2078 FEO2 38 1.575000 55.850000 - 39 feo 1 T2078 FEO1 39 1.575000 55.850000 - 40 feo 1 T2078 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2079.gro b/package/ClayCode/data/data/UCS/TD21/T2079.gro deleted file mode 100644 index 757febe2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2079.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2079 - 40 - 1T2079 OB33 1 0.049 0.285 0.590 - 1T2079 OB11 2 0.312 0.742 0.590 - 1T2079OBT22 3 0.049 0.629 0.590 - 1T2079OBT44 4 0.312 0.172 0.590 - 1T2079OBT23 5 0.009 0.457 0.796 - 1T2079OBT41 6 0.272 0.000 0.796 - 1T2079OBT21 7 -0.127 0.686 0.814 - 1T2079OBT34 8 0.137 0.229 0.814 - 1T2079OBT43 9 0.401 0.229 0.814 - 1T2079OBT12 10 0.137 0.686 0.814 - 1T2079 ST3 11 0.017 0.301 0.753 - 1T2079 ST1 12 0.281 0.758 0.753 - 1T2079 AT2 13 0.017 0.613 0.753 - 1T2079 FET4 14 0.281 0.156 0.753 - 1T2079 OB77 15 0.292 0.285 0.370 - 1T2079 OB55 16 0.029 0.742 0.370 - 1T2079 OB66 17 0.292 0.629 0.370 - 1T2079OBT88 18 0.029 0.172 0.370 - 1T2079 OB67 19 0.333 0.457 0.164 - 1T2079OBT85 20 0.069 0.000 0.164 - 1T2079 OB65 21 0.468 0.686 0.146 - 1T2079OBT78 22 0.204 0.229 0.146 - 1T2079OBT87 23 -0.060 0.229 0.146 - 1T2079 OB56 24 0.204 0.686 0.146 - 1T2079 ST7 25 0.324 0.301 0.207 - 1T2079 ST5 26 0.060 0.758 0.207 - 1T2079 ST6 27 0.324 0.613 0.207 - 1T2079 FET8 28 0.060 0.156 0.207 - 1T2079 HO1 29 0.183 0.000 0.583 - 1T2079 HO2 30 0.447 0.457 0.583 - 1T2079 HO4 31 0.158 0.000 0.377 - 1T2079 HO3 32 0.422 0.457 0.377 - 1T2079 OH1 33 0.084 0.000 0.583 - 1T2079 OH2 34 0.348 0.457 0.583 - 1T2079 OH4 35 0.257 0.000 0.377 - 1T2079 OH3 36 0.521 0.457 0.377 - 1T2079 FEO4 37 0.171 0.152 0.480 - 1T2079 FEO2 38 0.434 0.609 0.480 - 1T2079 FEO1 39 0.171 0.762 0.480 - 1T2079 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2079.itp b/package/ClayCode/data/data/UCS/TD21/T2079.itp deleted file mode 100644 index da414701..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2079.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2079 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2079 OB33 1 -1.049975 16.000000 - 2 ob 1 T2079 OB11 2 -1.049975 16.000000 - 3 obts 1 T2079 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2079 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2079 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2079 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2079 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2079 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2079 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2079 OBT12 10 -1.168775 16.000000 - 11 st 1 T2079 ST3 11 2.100000 28.090000 - 12 st 1 T2079 ST1 12 2.100000 28.090000 - 13 at 1 T2079 AT2 13 1.575000 26.980000 - 14 fet 1 T2079 FET4 14 1.575000 55.850000 - 15 ob 1 T2079 OB77 15 -1.049975 16.000000 - 16 ob 1 T2079 OB55 16 -1.049975 16.000000 - 17 ob 1 T2079 OB66 17 -1.049975 16.000000 - 18 obts 1 T2079 OBT88 18 -1.168775 16.000000 - 19 ob 1 T2079 OB67 19 -1.049975 16.000000 - 20 obts 1 T2079 OBT85 20 -1.168775 16.000000 - 21 ob 1 T2079 OB65 21 -1.049975 16.000000 - 22 obts 1 T2079 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2079 OBT87 23 -1.168775 16.000000 - 24 ob 1 T2079 OB56 24 -1.049975 16.000000 - 25 st 1 T2079 ST7 25 2.100000 28.090000 - 26 st 1 T2079 ST5 26 2.100000 28.090000 - 27 st 1 T2079 ST6 27 2.100000 28.090000 - 28 fet 1 T2079 FET8 28 1.575000 55.850000 - 29 ho 1 T2079 HO1 29 0.425000 1.008000 - 30 ho 1 T2079 HO2 30 0.425000 1.008000 - 31 ho 1 T2079 HO4 31 0.425000 1.008000 - 32 ho 1 T2079 HO3 32 0.425000 1.008000 - 33 oh 1 T2079 OH1 33 -0.949975 16.000000 - 34 oh 1 T2079 OH2 34 -0.949975 16.000000 - 35 oh 1 T2079 OH4 35 -0.949975 16.000000 - 36 oh 1 T2079 OH3 36 -0.949975 16.000000 - 37 feo 1 T2079 FEO4 37 1.575000 55.850000 - 38 feo 1 T2079 FEO2 38 1.575000 55.850000 - 39 feo 1 T2079 FEO1 39 1.575000 55.850000 - 40 feo 1 T2079 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2080.gro b/package/ClayCode/data/data/UCS/TD21/T2080.gro deleted file mode 100644 index ea01baf1..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2080.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2080 - 40 - 1T2080 OB33 1 0.049 0.285 0.590 - 1T2080 OB11 2 0.312 0.742 0.590 - 1T2080OBT22 3 0.049 0.629 0.590 - 1T2080OBT44 4 0.312 0.172 0.590 - 1T2080OBT23 5 0.009 0.457 0.796 - 1T2080OBT41 6 0.272 0.000 0.796 - 1T2080OBT21 7 -0.127 0.686 0.814 - 1T2080OBT34 8 0.137 0.229 0.814 - 1T2080OBT43 9 0.401 0.229 0.814 - 1T2080OBT12 10 0.137 0.686 0.814 - 1T2080 ST3 11 0.017 0.301 0.753 - 1T2080 ST1 12 0.281 0.758 0.753 - 1T2080 AT2 13 0.017 0.613 0.753 - 1T2080 FET4 14 0.281 0.156 0.753 - 1T2080 OB77 15 0.292 0.285 0.370 - 1T2080 OB55 16 0.029 0.742 0.370 - 1T2080 OB66 17 0.292 0.629 0.370 - 1T2080 OB88 18 0.029 0.172 0.370 - 1T2080 OB67 19 0.333 0.457 0.164 - 1T2080 OB85 20 0.069 0.000 0.164 - 1T2080 OB65 21 0.468 0.686 0.146 - 1T2080 OB78 22 0.204 0.229 0.146 - 1T2080 OB87 23 -0.060 0.229 0.146 - 1T2080 OB56 24 0.204 0.686 0.146 - 1T2080 ST7 25 0.324 0.301 0.207 - 1T2080 ST5 26 0.060 0.758 0.207 - 1T2080 ST6 27 0.324 0.613 0.207 - 1T2080 ST8 28 0.060 0.156 0.207 - 1T2080 HO1 29 0.183 0.000 0.583 - 1T2080 HO2 30 0.447 0.457 0.583 - 1T2080 HO4 31 0.158 0.000 0.377 - 1T2080 HO3 32 0.422 0.457 0.377 - 1T2080 OH1 33 0.084 0.000 0.583 - 1T2080 OH2 34 0.348 0.457 0.583 - 1T2080 OH4 35 0.257 0.000 0.377 - 1T2080 OH3 36 0.521 0.457 0.377 - 1T2080 AO4 37 0.171 0.152 0.480 - 1T2080 FEO2 38 0.434 0.609 0.480 - 1T2080 FEO1 39 0.171 0.762 0.480 - 1T2080 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2080.itp b/package/ClayCode/data/data/UCS/TD21/T2080.itp deleted file mode 100644 index d8443c9f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2080.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2080 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2080 OB33 1 -1.049983 16.000000 - 2 ob 1 T2080 OB11 2 -1.049983 16.000000 - 3 obts 1 T2080 OBT22 3 -1.168783 16.000000 - 4 obts 1 T2080 OBT44 4 -1.168783 16.000000 - 5 obts 1 T2080 OBT23 5 -1.168783 16.000000 - 6 obts 1 T2080 OBT41 6 -1.168783 16.000000 - 7 obts 1 T2080 OBT21 7 -1.168783 16.000000 - 8 obts 1 T2080 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2080 OBT43 9 -1.168783 16.000000 - 10 obts 1 T2080 OBT12 10 -1.168783 16.000000 - 11 st 1 T2080 ST3 11 2.100000 28.090000 - 12 st 1 T2080 ST1 12 2.100000 28.090000 - 13 at 1 T2080 AT2 13 1.575000 26.980000 - 14 fet 1 T2080 FET4 14 1.575000 55.850000 - 15 ob 1 T2080 OB77 15 -1.049983 16.000000 - 16 ob 1 T2080 OB55 16 -1.049983 16.000000 - 17 ob 1 T2080 OB66 17 -1.049983 16.000000 - 18 ob 1 T2080 OB88 18 -1.049983 16.000000 - 19 ob 1 T2080 OB67 19 -1.049983 16.000000 - 20 ob 1 T2080 OB85 20 -1.049983 16.000000 - 21 ob 1 T2080 OB65 21 -1.049983 16.000000 - 22 ob 1 T2080 OB78 22 -1.049983 16.000000 - 23 ob 1 T2080 OB87 23 -1.049983 16.000000 - 24 ob 1 T2080 OB56 24 -1.049983 16.000000 - 25 st 1 T2080 ST7 25 2.100000 28.090000 - 26 st 1 T2080 ST5 26 2.100000 28.090000 - 27 st 1 T2080 ST6 27 2.100000 28.090000 - 28 st 1 T2080 ST8 28 2.100000 28.090000 - 29 ho 1 T2080 HO1 29 0.425000 1.008000 - 30 ho 1 T2080 HO2 30 0.425000 1.008000 - 31 ho 1 T2080 HO4 31 0.425000 1.008000 - 32 ho 1 T2080 HO3 32 0.425000 1.008000 - 33 oh 1 T2080 OH1 33 -0.949985 16.000000 - 34 oh 1 T2080 OH2 34 -0.949985 16.000000 - 35 oh 1 T2080 OH4 35 -0.949985 16.000000 - 36 oh 1 T2080 OH3 36 -0.949985 16.000000 - 37 ao 1 T2080 AO4 37 1.575000 26.980000 - 38 feo 1 T2080 FEO2 38 1.575000 55.850000 - 39 feo 1 T2080 FEO1 39 1.575000 55.850000 - 40 feo 1 T2080 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2081.gro b/package/ClayCode/data/data/UCS/TD21/T2081.gro deleted file mode 100644 index 59fdb3ed..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2081.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2081 - 40 - 1T2081OBO33 1 0.049 0.285 0.590 - 1T2081 OB11 2 0.312 0.742 0.590 - 1T2081OBT22 3 0.049 0.629 0.590 - 1T2081OBT44 4 0.312 0.172 0.590 - 1T2081OBT23 5 0.009 0.457 0.796 - 1T2081OBT41 6 0.272 0.000 0.796 - 1T2081OBT21 7 -0.127 0.686 0.814 - 1T2081OBT34 8 0.137 0.229 0.814 - 1T2081OBT43 9 0.401 0.229 0.814 - 1T2081OBT12 10 0.137 0.686 0.814 - 1T2081 ST3 11 0.017 0.301 0.753 - 1T2081 ST1 12 0.281 0.758 0.753 - 1T2081 AT2 13 0.017 0.613 0.753 - 1T2081 FET4 14 0.281 0.156 0.753 - 1T2081OBO77 15 0.292 0.285 0.370 - 1T2081 OB55 16 0.029 0.742 0.370 - 1T2081 OB66 17 0.292 0.629 0.370 - 1T2081OBO88 18 0.029 0.172 0.370 - 1T2081 OB67 19 0.333 0.457 0.164 - 1T2081 OB85 20 0.069 0.000 0.164 - 1T2081 OB65 21 0.468 0.686 0.146 - 1T2081 OB78 22 0.204 0.229 0.146 - 1T2081 OB87 23 -0.060 0.229 0.146 - 1T2081 OB56 24 0.204 0.686 0.146 - 1T2081 ST7 25 0.324 0.301 0.207 - 1T2081 ST5 26 0.060 0.758 0.207 - 1T2081 ST6 27 0.324 0.613 0.207 - 1T2081 ST8 28 0.060 0.156 0.207 - 1T2081 HO1 29 0.183 0.000 0.583 - 1T2081 HO2 30 0.447 0.457 0.583 - 1T2081 HO4 31 0.158 0.000 0.377 - 1T2081 HO3 32 0.422 0.457 0.377 - 1T2081 OHS1 33 0.084 0.000 0.583 - 1T2081 OH2 34 0.348 0.457 0.583 - 1T2081 OHS4 35 0.257 0.000 0.377 - 1T2081 OH3 36 0.521 0.457 0.377 - 1T2081 FE24 37 0.171 0.152 0.480 - 1T2081 FEO2 38 0.434 0.609 0.480 - 1T2081 FEO1 39 0.171 0.762 0.480 - 1T2081 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2081.itp b/package/ClayCode/data/data/UCS/TD21/T2081.itp deleted file mode 100644 index 5c43ae24..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2081.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2081 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2081 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2081 OB11 2 -1.055442 16.000000 - 3 obts 1 T2081 OBT22 3 -1.174242 16.000000 - 4 obts 1 T2081 OBT44 4 -1.174242 16.000000 - 5 obts 1 T2081 OBT23 5 -1.174242 16.000000 - 6 obts 1 T2081 OBT41 6 -1.174242 16.000000 - 7 obts 1 T2081 OBT21 7 -1.174242 16.000000 - 8 obts 1 T2081 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2081 OBT43 9 -1.174242 16.000000 - 10 obts 1 T2081 OBT12 10 -1.174242 16.000000 - 11 st 1 T2081 ST3 11 2.100000 28.090000 - 12 st 1 T2081 ST1 12 2.100000 28.090000 - 13 at 1 T2081 AT2 13 1.575000 26.980000 - 14 fet 1 T2081 FET4 14 1.575000 55.850000 - 15 obos 1 T2081 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2081 OB55 16 -1.055442 16.000000 - 17 ob 1 T2081 OB66 17 -1.055442 16.000000 - 18 obos 1 T2081 OBO88 18 -1.186242 16.000000 - 19 ob 1 T2081 OB67 19 -1.055442 16.000000 - 20 ob 1 T2081 OB85 20 -1.055442 16.000000 - 21 ob 1 T2081 OB65 21 -1.055442 16.000000 - 22 ob 1 T2081 OB78 22 -1.055442 16.000000 - 23 ob 1 T2081 OB87 23 -1.055442 16.000000 - 24 ob 1 T2081 OB56 24 -1.055442 16.000000 - 25 st 1 T2081 ST7 25 2.100000 28.090000 - 26 st 1 T2081 ST5 26 2.100000 28.090000 - 27 st 1 T2081 ST6 27 2.100000 28.090000 - 28 st 1 T2081 ST8 28 2.100000 28.090000 - 29 ho 1 T2081 HO1 29 0.425000 1.008000 - 30 ho 1 T2081 HO2 30 0.425000 1.008000 - 31 ho 1 T2081 HO4 31 0.425000 1.008000 - 32 ho 1 T2081 HO3 32 0.425000 1.008000 - 33 ohs 1 T2081 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2081 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2081 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2081 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2081 FE24 37 1.360000 55.850000 - 38 feo 1 T2081 FEO2 38 1.575000 55.850000 - 39 feo 1 T2081 FEO1 39 1.575000 55.850000 - 40 feo 1 T2081 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2082.gro b/package/ClayCode/data/data/UCS/TD21/T2082.gro deleted file mode 100644 index a0919bad..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2082.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2082 - 40 - 1T2082OBO33 1 0.049 0.285 0.590 - 1T2082 OB11 2 0.312 0.742 0.590 - 1T2082OBT22 3 0.049 0.629 0.590 - 1T2082OBT44 4 0.312 0.172 0.590 - 1T2082OBT23 5 0.009 0.457 0.796 - 1T2082OBT41 6 0.272 0.000 0.796 - 1T2082OBT21 7 -0.127 0.686 0.814 - 1T2082OBT34 8 0.137 0.229 0.814 - 1T2082OBT43 9 0.401 0.229 0.814 - 1T2082OBT12 10 0.137 0.686 0.814 - 1T2082 ST3 11 0.017 0.301 0.753 - 1T2082 ST1 12 0.281 0.758 0.753 - 1T2082 AT2 13 0.017 0.613 0.753 - 1T2082 FET4 14 0.281 0.156 0.753 - 1T2082OBO77 15 0.292 0.285 0.370 - 1T2082 OB55 16 0.029 0.742 0.370 - 1T2082 OB66 17 0.292 0.629 0.370 - 1T2082OBO88 18 0.029 0.172 0.370 - 1T2082 OB67 19 0.333 0.457 0.164 - 1T2082 OB85 20 0.069 0.000 0.164 - 1T2082 OB65 21 0.468 0.686 0.146 - 1T2082 OB78 22 0.204 0.229 0.146 - 1T2082 OB87 23 -0.060 0.229 0.146 - 1T2082 OB56 24 0.204 0.686 0.146 - 1T2082 ST7 25 0.324 0.301 0.207 - 1T2082 ST5 26 0.060 0.758 0.207 - 1T2082 ST6 27 0.324 0.613 0.207 - 1T2082 ST8 28 0.060 0.156 0.207 - 1T2082 HO1 29 0.183 0.000 0.583 - 1T2082 HO2 30 0.447 0.457 0.583 - 1T2082 HO4 31 0.158 0.000 0.377 - 1T2082 HO3 32 0.422 0.457 0.377 - 1T2082 OHS1 33 0.084 0.000 0.583 - 1T2082 OH2 34 0.348 0.457 0.583 - 1T2082 OHS4 35 0.257 0.000 0.377 - 1T2082 OH3 36 0.521 0.457 0.377 - 1T2082 MGO4 37 0.171 0.152 0.480 - 1T2082 FEO2 38 0.434 0.609 0.480 - 1T2082 FEO1 39 0.171 0.762 0.480 - 1T2082 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2082.itp b/package/ClayCode/data/data/UCS/TD21/T2082.itp deleted file mode 100644 index 2bf25094..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2082.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2082 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2082 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2082 OB11 2 -1.055442 16.000000 - 3 obts 1 T2082 OBT22 3 -1.174242 16.000000 - 4 obts 1 T2082 OBT44 4 -1.174242 16.000000 - 5 obts 1 T2082 OBT23 5 -1.174242 16.000000 - 6 obts 1 T2082 OBT41 6 -1.174242 16.000000 - 7 obts 1 T2082 OBT21 7 -1.174242 16.000000 - 8 obts 1 T2082 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2082 OBT43 9 -1.174242 16.000000 - 10 obts 1 T2082 OBT12 10 -1.174242 16.000000 - 11 st 1 T2082 ST3 11 2.100000 28.090000 - 12 st 1 T2082 ST1 12 2.100000 28.090000 - 13 at 1 T2082 AT2 13 1.575000 26.980000 - 14 fet 1 T2082 FET4 14 1.575000 55.850000 - 15 obos 1 T2082 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2082 OB55 16 -1.055442 16.000000 - 17 ob 1 T2082 OB66 17 -1.055442 16.000000 - 18 obos 1 T2082 OBO88 18 -1.186242 16.000000 - 19 ob 1 T2082 OB67 19 -1.055442 16.000000 - 20 ob 1 T2082 OB85 20 -1.055442 16.000000 - 21 ob 1 T2082 OB65 21 -1.055442 16.000000 - 22 ob 1 T2082 OB78 22 -1.055442 16.000000 - 23 ob 1 T2082 OB87 23 -1.055442 16.000000 - 24 ob 1 T2082 OB56 24 -1.055442 16.000000 - 25 st 1 T2082 ST7 25 2.100000 28.090000 - 26 st 1 T2082 ST5 26 2.100000 28.090000 - 27 st 1 T2082 ST6 27 2.100000 28.090000 - 28 st 1 T2082 ST8 28 2.100000 28.090000 - 29 ho 1 T2082 HO1 29 0.425000 1.008000 - 30 ho 1 T2082 HO2 30 0.425000 1.008000 - 31 ho 1 T2082 HO4 31 0.425000 1.008000 - 32 ho 1 T2082 HO3 32 0.425000 1.008000 - 33 ohs 1 T2082 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2082 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2082 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2082 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2082 MGO4 37 1.360000 24.310000 - 38 feo 1 T2082 FEO2 38 1.575000 55.850000 - 39 feo 1 T2082 FEO1 39 1.575000 55.850000 - 40 feo 1 T2082 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2083.gro b/package/ClayCode/data/data/UCS/TD21/T2083.gro deleted file mode 100644 index 72a31d20..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2083.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2083 - 40 - 1T2083 OB33 1 0.049 0.285 0.590 - 1T2083 OB11 2 0.312 0.742 0.590 - 1T2083OBT22 3 0.049 0.629 0.590 - 1T2083 OB44 4 0.312 0.172 0.590 - 1T2083OBT23 5 0.009 0.457 0.796 - 1T2083 OB41 6 0.272 0.000 0.796 - 1T2083OBT21 7 -0.127 0.686 0.814 - 1T2083 OB34 8 0.137 0.229 0.814 - 1T2083 OB43 9 0.401 0.229 0.814 - 1T2083OBT12 10 0.137 0.686 0.814 - 1T2083 ST3 11 0.017 0.301 0.753 - 1T2083 ST1 12 0.281 0.758 0.753 - 1T2083 AT2 13 0.017 0.613 0.753 - 1T2083 ST4 14 0.281 0.156 0.753 - 1T2083 OB77 15 0.292 0.285 0.370 - 1T2083 OB55 16 0.029 0.742 0.370 - 1T2083OBT66 17 0.292 0.629 0.370 - 1T2083OBT88 18 0.029 0.172 0.370 - 1T2083OBT67 19 0.333 0.457 0.164 - 1T2083OBT85 20 0.069 0.000 0.164 - 1T2083OBT65 21 0.468 0.686 0.146 - 1T2083OBT78 22 0.204 0.229 0.146 - 1T2083OBT87 23 -0.060 0.229 0.146 - 1T2083OBT56 24 0.204 0.686 0.146 - 1T2083 ST7 25 0.324 0.301 0.207 - 1T2083 ST5 26 0.060 0.758 0.207 - 1T2083 FET6 27 0.324 0.613 0.207 - 1T2083 FET8 28 0.060 0.156 0.207 - 1T2083 HO1 29 0.183 0.000 0.583 - 1T2083 HO2 30 0.447 0.457 0.583 - 1T2083 HO4 31 0.158 0.000 0.377 - 1T2083 HO3 32 0.422 0.457 0.377 - 1T2083 OH1 33 0.084 0.000 0.583 - 1T2083 OH2 34 0.348 0.457 0.583 - 1T2083 OH4 35 0.257 0.000 0.377 - 1T2083 OH3 36 0.521 0.457 0.377 - 1T2083 FEO4 37 0.171 0.152 0.480 - 1T2083 FEO2 38 0.434 0.609 0.480 - 1T2083 FEO1 39 0.171 0.762 0.480 - 1T2083 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2083.itp b/package/ClayCode/data/data/UCS/TD21/T2083.itp deleted file mode 100644 index 24dc375c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2083.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2083 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2083 OB33 1 -1.049975 16.000000 - 2 ob 1 T2083 OB11 2 -1.049975 16.000000 - 3 obts 1 T2083 OBT22 3 -1.168775 16.000000 - 4 ob 1 T2083 OB44 4 -1.049975 16.000000 - 5 obts 1 T2083 OBT23 5 -1.168775 16.000000 - 6 ob 1 T2083 OB41 6 -1.049975 16.000000 - 7 obts 1 T2083 OBT21 7 -1.168775 16.000000 - 8 ob 1 T2083 OB34 8 -1.049975 16.000000 - 9 ob 1 T2083 OB43 9 -1.049975 16.000000 - 10 obts 1 T2083 OBT12 10 -1.168775 16.000000 - 11 st 1 T2083 ST3 11 2.100000 28.090000 - 12 st 1 T2083 ST1 12 2.100000 28.090000 - 13 at 1 T2083 AT2 13 1.575000 26.980000 - 14 st 1 T2083 ST4 14 2.100000 28.090000 - 15 ob 1 T2083 OB77 15 -1.049975 16.000000 - 16 ob 1 T2083 OB55 16 -1.049975 16.000000 - 17 obts 1 T2083 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2083 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2083 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2083 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2083 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2083 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2083 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2083 OBT56 24 -1.168775 16.000000 - 25 st 1 T2083 ST7 25 2.100000 28.090000 - 26 st 1 T2083 ST5 26 2.100000 28.090000 - 27 fet 1 T2083 FET6 27 1.575000 55.850000 - 28 fet 1 T2083 FET8 28 1.575000 55.850000 - 29 ho 1 T2083 HO1 29 0.425000 1.008000 - 30 ho 1 T2083 HO2 30 0.425000 1.008000 - 31 ho 1 T2083 HO4 31 0.425000 1.008000 - 32 ho 1 T2083 HO3 32 0.425000 1.008000 - 33 oh 1 T2083 OH1 33 -0.949975 16.000000 - 34 oh 1 T2083 OH2 34 -0.949975 16.000000 - 35 oh 1 T2083 OH4 35 -0.949975 16.000000 - 36 oh 1 T2083 OH3 36 -0.949975 16.000000 - 37 feo 1 T2083 FEO4 37 1.575000 55.850000 - 38 feo 1 T2083 FEO2 38 1.575000 55.850000 - 39 feo 1 T2083 FEO1 39 1.575000 55.850000 - 40 feo 1 T2083 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2084.gro b/package/ClayCode/data/data/UCS/TD21/T2084.gro deleted file mode 100644 index 6520dc83..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2084.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2084 - 40 - 1T2084 OB33 1 0.049 0.285 0.590 - 1T2084 OB11 2 0.312 0.742 0.590 - 1T2084OBT22 3 0.049 0.629 0.590 - 1T2084 OB44 4 0.312 0.172 0.590 - 1T2084OBT23 5 0.009 0.457 0.796 - 1T2084 OB41 6 0.272 0.000 0.796 - 1T2084OBT21 7 -0.127 0.686 0.814 - 1T2084 OB34 8 0.137 0.229 0.814 - 1T2084 OB43 9 0.401 0.229 0.814 - 1T2084OBT12 10 0.137 0.686 0.814 - 1T2084 ST3 11 0.017 0.301 0.753 - 1T2084 ST1 12 0.281 0.758 0.753 - 1T2084 AT2 13 0.017 0.613 0.753 - 1T2084 ST4 14 0.281 0.156 0.753 - 1T2084 OB77 15 0.292 0.285 0.370 - 1T2084 OB55 16 0.029 0.742 0.370 - 1T2084OBT66 17 0.292 0.629 0.370 - 1T2084 OB88 18 0.029 0.172 0.370 - 1T2084OBT67 19 0.333 0.457 0.164 - 1T2084 OB85 20 0.069 0.000 0.164 - 1T2084OBT65 21 0.468 0.686 0.146 - 1T2084 OB78 22 0.204 0.229 0.146 - 1T2084 OB87 23 -0.060 0.229 0.146 - 1T2084OBT56 24 0.204 0.686 0.146 - 1T2084 ST7 25 0.324 0.301 0.207 - 1T2084 ST5 26 0.060 0.758 0.207 - 1T2084 FET6 27 0.324 0.613 0.207 - 1T2084 ST8 28 0.060 0.156 0.207 - 1T2084 HO1 29 0.183 0.000 0.583 - 1T2084 HO2 30 0.447 0.457 0.583 - 1T2084 HO4 31 0.158 0.000 0.377 - 1T2084 HO3 32 0.422 0.457 0.377 - 1T2084 OH1 33 0.084 0.000 0.583 - 1T2084 OH2 34 0.348 0.457 0.583 - 1T2084 OH4 35 0.257 0.000 0.377 - 1T2084 OH3 36 0.521 0.457 0.377 - 1T2084 AO4 37 0.171 0.152 0.480 - 1T2084 FEO2 38 0.434 0.609 0.480 - 1T2084 FEO1 39 0.171 0.762 0.480 - 1T2084 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2084.itp b/package/ClayCode/data/data/UCS/TD21/T2084.itp deleted file mode 100644 index 955c4b3e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2084.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2084 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2084 OB33 1 -1.049983 16.000000 - 2 ob 1 T2084 OB11 2 -1.049983 16.000000 - 3 obts 1 T2084 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2084 OB44 4 -1.049983 16.000000 - 5 obts 1 T2084 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2084 OB41 6 -1.049983 16.000000 - 7 obts 1 T2084 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2084 OB34 8 -1.049983 16.000000 - 9 ob 1 T2084 OB43 9 -1.049983 16.000000 - 10 obts 1 T2084 OBT12 10 -1.168783 16.000000 - 11 st 1 T2084 ST3 11 2.100000 28.090000 - 12 st 1 T2084 ST1 12 2.100000 28.090000 - 13 at 1 T2084 AT2 13 1.575000 26.980000 - 14 st 1 T2084 ST4 14 2.100000 28.090000 - 15 ob 1 T2084 OB77 15 -1.049983 16.000000 - 16 ob 1 T2084 OB55 16 -1.049983 16.000000 - 17 obts 1 T2084 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2084 OB88 18 -1.049983 16.000000 - 19 obts 1 T2084 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2084 OB85 20 -1.049983 16.000000 - 21 obts 1 T2084 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2084 OB78 22 -1.049983 16.000000 - 23 ob 1 T2084 OB87 23 -1.049983 16.000000 - 24 obts 1 T2084 OBT56 24 -1.168783 16.000000 - 25 st 1 T2084 ST7 25 2.100000 28.090000 - 26 st 1 T2084 ST5 26 2.100000 28.090000 - 27 fet 1 T2084 FET6 27 1.575000 55.850000 - 28 st 1 T2084 ST8 28 2.100000 28.090000 - 29 ho 1 T2084 HO1 29 0.425000 1.008000 - 30 ho 1 T2084 HO2 30 0.425000 1.008000 - 31 ho 1 T2084 HO4 31 0.425000 1.008000 - 32 ho 1 T2084 HO3 32 0.425000 1.008000 - 33 oh 1 T2084 OH1 33 -0.949985 16.000000 - 34 oh 1 T2084 OH2 34 -0.949985 16.000000 - 35 oh 1 T2084 OH4 35 -0.949985 16.000000 - 36 oh 1 T2084 OH3 36 -0.949985 16.000000 - 37 ao 1 T2084 AO4 37 1.575000 26.980000 - 38 feo 1 T2084 FEO2 38 1.575000 55.850000 - 39 feo 1 T2084 FEO1 39 1.575000 55.850000 - 40 feo 1 T2084 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2085.gro b/package/ClayCode/data/data/UCS/TD21/T2085.gro deleted file mode 100644 index 0b6511de..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2085.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2085 - 40 - 1T2085OBO33 1 0.049 0.285 0.590 - 1T2085 OB11 2 0.312 0.742 0.590 - 1T2085OBT22 3 0.049 0.629 0.590 - 1T2085OBO44 4 0.312 0.172 0.590 - 1T2085OBT23 5 0.009 0.457 0.796 - 1T2085 OB41 6 0.272 0.000 0.796 - 1T2085OBT21 7 -0.127 0.686 0.814 - 1T2085 OB34 8 0.137 0.229 0.814 - 1T2085 OB43 9 0.401 0.229 0.814 - 1T2085OBT12 10 0.137 0.686 0.814 - 1T2085 ST3 11 0.017 0.301 0.753 - 1T2085 ST1 12 0.281 0.758 0.753 - 1T2085 AT2 13 0.017 0.613 0.753 - 1T2085 ST4 14 0.281 0.156 0.753 - 1T2085OBO77 15 0.292 0.285 0.370 - 1T2085 OB55 16 0.029 0.742 0.370 - 1T2085OBT66 17 0.292 0.629 0.370 - 1T2085OBO88 18 0.029 0.172 0.370 - 1T2085OBT67 19 0.333 0.457 0.164 - 1T2085 OB85 20 0.069 0.000 0.164 - 1T2085OBT65 21 0.468 0.686 0.146 - 1T2085 OB78 22 0.204 0.229 0.146 - 1T2085 OB87 23 -0.060 0.229 0.146 - 1T2085OBT56 24 0.204 0.686 0.146 - 1T2085 ST7 25 0.324 0.301 0.207 - 1T2085 ST5 26 0.060 0.758 0.207 - 1T2085 FET6 27 0.324 0.613 0.207 - 1T2085 ST8 28 0.060 0.156 0.207 - 1T2085 HO1 29 0.183 0.000 0.583 - 1T2085 HO2 30 0.447 0.457 0.583 - 1T2085 HO4 31 0.158 0.000 0.377 - 1T2085 HO3 32 0.422 0.457 0.377 - 1T2085 OHS1 33 0.084 0.000 0.583 - 1T2085 OH2 34 0.348 0.457 0.583 - 1T2085 OHS4 35 0.257 0.000 0.377 - 1T2085 OH3 36 0.521 0.457 0.377 - 1T2085 FE24 37 0.171 0.152 0.480 - 1T2085 FEO2 38 0.434 0.609 0.480 - 1T2085 FEO1 39 0.171 0.762 0.480 - 1T2085 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2085.itp b/package/ClayCode/data/data/UCS/TD21/T2085.itp deleted file mode 100644 index b43af2a9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2085.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2085 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2085 OBO33 1 -1.180792 16.000000 - 2 ob 1 T2085 OB11 2 -1.049992 16.000000 - 3 obts 1 T2085 OBT22 3 -1.168792 16.000000 - 4 obos 1 T2085 OBO44 4 -1.180792 16.000000 - 5 obts 1 T2085 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2085 OB41 6 -1.049992 16.000000 - 7 obts 1 T2085 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2085 OB34 8 -1.049992 16.000000 - 9 ob 1 T2085 OB43 9 -1.049992 16.000000 - 10 obts 1 T2085 OBT12 10 -1.168792 16.000000 - 11 st 1 T2085 ST3 11 2.100000 28.090000 - 12 st 1 T2085 ST1 12 2.100000 28.090000 - 13 at 1 T2085 AT2 13 1.575000 26.980000 - 14 st 1 T2085 ST4 14 2.100000 28.090000 - 15 obos 1 T2085 OBO77 15 -1.180792 16.000000 - 16 ob 1 T2085 OB55 16 -1.049992 16.000000 - 17 obts 1 T2085 OBT66 17 -1.168792 16.000000 - 18 obos 1 T2085 OBO88 18 -1.180792 16.000000 - 19 obts 1 T2085 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2085 OB85 20 -1.049992 16.000000 - 21 obts 1 T2085 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2085 OB78 22 -1.049992 16.000000 - 23 ob 1 T2085 OB87 23 -1.049992 16.000000 - 24 obts 1 T2085 OBT56 24 -1.168792 16.000000 - 25 st 1 T2085 ST7 25 2.100000 28.090000 - 26 st 1 T2085 ST5 26 2.100000 28.090000 - 27 fet 1 T2085 FET6 27 1.575000 55.850000 - 28 st 1 T2085 ST8 28 2.100000 28.090000 - 29 ho 1 T2085 HO1 29 0.425000 1.008000 - 30 ho 1 T2085 HO2 30 0.425000 1.008000 - 31 ho 1 T2085 HO4 31 0.425000 1.008000 - 32 ho 1 T2085 HO3 32 0.425000 1.008000 - 33 ohs 1 T2085 OHS1 33 -1.080790 16.000000 - 34 oh 1 T2085 OH2 34 -0.949990 16.000000 - 35 ohs 1 T2085 OHS4 35 -1.080790 16.000000 - 36 oh 1 T2085 OH3 36 -0.949990 16.000000 - 37 fe2 1 T2085 FE24 37 1.360000 55.850000 - 38 feo 1 T2085 FEO2 38 1.575000 55.850000 - 39 feo 1 T2085 FEO1 39 1.575000 55.850000 - 40 feo 1 T2085 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2086.gro b/package/ClayCode/data/data/UCS/TD21/T2086.gro deleted file mode 100644 index 139d2683..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2086.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2086 - 40 - 1T2086OBO33 1 0.049 0.285 0.590 - 1T2086 OB11 2 0.312 0.742 0.590 - 1T2086OBT22 3 0.049 0.629 0.590 - 1T2086OBO44 4 0.312 0.172 0.590 - 1T2086OBT23 5 0.009 0.457 0.796 - 1T2086 OB41 6 0.272 0.000 0.796 - 1T2086OBT21 7 -0.127 0.686 0.814 - 1T2086 OB34 8 0.137 0.229 0.814 - 1T2086 OB43 9 0.401 0.229 0.814 - 1T2086OBT12 10 0.137 0.686 0.814 - 1T2086 ST3 11 0.017 0.301 0.753 - 1T2086 ST1 12 0.281 0.758 0.753 - 1T2086 AT2 13 0.017 0.613 0.753 - 1T2086 ST4 14 0.281 0.156 0.753 - 1T2086OBO77 15 0.292 0.285 0.370 - 1T2086 OB55 16 0.029 0.742 0.370 - 1T2086OBT66 17 0.292 0.629 0.370 - 1T2086OBO88 18 0.029 0.172 0.370 - 1T2086OBT67 19 0.333 0.457 0.164 - 1T2086 OB85 20 0.069 0.000 0.164 - 1T2086OBT65 21 0.468 0.686 0.146 - 1T2086 OB78 22 0.204 0.229 0.146 - 1T2086 OB87 23 -0.060 0.229 0.146 - 1T2086OBT56 24 0.204 0.686 0.146 - 1T2086 ST7 25 0.324 0.301 0.207 - 1T2086 ST5 26 0.060 0.758 0.207 - 1T2086 FET6 27 0.324 0.613 0.207 - 1T2086 ST8 28 0.060 0.156 0.207 - 1T2086 HO1 29 0.183 0.000 0.583 - 1T2086 HO2 30 0.447 0.457 0.583 - 1T2086 HO4 31 0.158 0.000 0.377 - 1T2086 HO3 32 0.422 0.457 0.377 - 1T2086 OHS1 33 0.084 0.000 0.583 - 1T2086 OH2 34 0.348 0.457 0.583 - 1T2086 OHS4 35 0.257 0.000 0.377 - 1T2086 OH3 36 0.521 0.457 0.377 - 1T2086 MGO4 37 0.171 0.152 0.480 - 1T2086 FEO2 38 0.434 0.609 0.480 - 1T2086 FEO1 39 0.171 0.762 0.480 - 1T2086 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2086.itp b/package/ClayCode/data/data/UCS/TD21/T2086.itp deleted file mode 100644 index 4a1a72de..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2086.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2086 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2086 OBO33 1 -1.180792 16.000000 - 2 ob 1 T2086 OB11 2 -1.049992 16.000000 - 3 obts 1 T2086 OBT22 3 -1.168792 16.000000 - 4 obos 1 T2086 OBO44 4 -1.180792 16.000000 - 5 obts 1 T2086 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2086 OB41 6 -1.049992 16.000000 - 7 obts 1 T2086 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2086 OB34 8 -1.049992 16.000000 - 9 ob 1 T2086 OB43 9 -1.049992 16.000000 - 10 obts 1 T2086 OBT12 10 -1.168792 16.000000 - 11 st 1 T2086 ST3 11 2.100000 28.090000 - 12 st 1 T2086 ST1 12 2.100000 28.090000 - 13 at 1 T2086 AT2 13 1.575000 26.980000 - 14 st 1 T2086 ST4 14 2.100000 28.090000 - 15 obos 1 T2086 OBO77 15 -1.180792 16.000000 - 16 ob 1 T2086 OB55 16 -1.049992 16.000000 - 17 obts 1 T2086 OBT66 17 -1.168792 16.000000 - 18 obos 1 T2086 OBO88 18 -1.180792 16.000000 - 19 obts 1 T2086 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2086 OB85 20 -1.049992 16.000000 - 21 obts 1 T2086 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2086 OB78 22 -1.049992 16.000000 - 23 ob 1 T2086 OB87 23 -1.049992 16.000000 - 24 obts 1 T2086 OBT56 24 -1.168792 16.000000 - 25 st 1 T2086 ST7 25 2.100000 28.090000 - 26 st 1 T2086 ST5 26 2.100000 28.090000 - 27 fet 1 T2086 FET6 27 1.575000 55.850000 - 28 st 1 T2086 ST8 28 2.100000 28.090000 - 29 ho 1 T2086 HO1 29 0.425000 1.008000 - 30 ho 1 T2086 HO2 30 0.425000 1.008000 - 31 ho 1 T2086 HO4 31 0.425000 1.008000 - 32 ho 1 T2086 HO3 32 0.425000 1.008000 - 33 ohs 1 T2086 OHS1 33 -1.080790 16.000000 - 34 oh 1 T2086 OH2 34 -0.949990 16.000000 - 35 ohs 1 T2086 OHS4 35 -1.080790 16.000000 - 36 oh 1 T2086 OH3 36 -0.949990 16.000000 - 37 mgo 1 T2086 MGO4 37 1.360000 24.310000 - 38 feo 1 T2086 FEO2 38 1.575000 55.850000 - 39 feo 1 T2086 FEO1 39 1.575000 55.850000 - 40 feo 1 T2086 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2087.gro b/package/ClayCode/data/data/UCS/TD21/T2087.gro deleted file mode 100644 index 21ae7089..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2087.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2087 - 40 - 1T2087 OB33 1 0.049 0.285 0.590 - 1T2087 OB11 2 0.312 0.742 0.590 - 1T2087OBT22 3 0.049 0.629 0.590 - 1T2087 OB44 4 0.312 0.172 0.590 - 1T2087OBT23 5 0.009 0.457 0.796 - 1T2087 OB41 6 0.272 0.000 0.796 - 1T2087OBT21 7 -0.127 0.686 0.814 - 1T2087 OB34 8 0.137 0.229 0.814 - 1T2087 OB43 9 0.401 0.229 0.814 - 1T2087OBT12 10 0.137 0.686 0.814 - 1T2087 ST3 11 0.017 0.301 0.753 - 1T2087 ST1 12 0.281 0.758 0.753 - 1T2087 AT2 13 0.017 0.613 0.753 - 1T2087 ST4 14 0.281 0.156 0.753 - 1T2087 OB77 15 0.292 0.285 0.370 - 1T2087 OB55 16 0.029 0.742 0.370 - 1T2087 OB66 17 0.292 0.629 0.370 - 1T2087OBT88 18 0.029 0.172 0.370 - 1T2087 OB67 19 0.333 0.457 0.164 - 1T2087OBT85 20 0.069 0.000 0.164 - 1T2087 OB65 21 0.468 0.686 0.146 - 1T2087OBT78 22 0.204 0.229 0.146 - 1T2087OBT87 23 -0.060 0.229 0.146 - 1T2087 OB56 24 0.204 0.686 0.146 - 1T2087 ST7 25 0.324 0.301 0.207 - 1T2087 ST5 26 0.060 0.758 0.207 - 1T2087 ST6 27 0.324 0.613 0.207 - 1T2087 FET8 28 0.060 0.156 0.207 - 1T2087 HO1 29 0.183 0.000 0.583 - 1T2087 HO2 30 0.447 0.457 0.583 - 1T2087 HO4 31 0.158 0.000 0.377 - 1T2087 HO3 32 0.422 0.457 0.377 - 1T2087 OH1 33 0.084 0.000 0.583 - 1T2087 OH2 34 0.348 0.457 0.583 - 1T2087 OH4 35 0.257 0.000 0.377 - 1T2087 OH3 36 0.521 0.457 0.377 - 1T2087 AO4 37 0.171 0.152 0.480 - 1T2087 FEO2 38 0.434 0.609 0.480 - 1T2087 FEO1 39 0.171 0.762 0.480 - 1T2087 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2087.itp b/package/ClayCode/data/data/UCS/TD21/T2087.itp deleted file mode 100644 index 3f094b30..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2087.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2087 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2087 OB33 1 -1.049983 16.000000 - 2 ob 1 T2087 OB11 2 -1.049983 16.000000 - 3 obts 1 T2087 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2087 OB44 4 -1.049983 16.000000 - 5 obts 1 T2087 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2087 OB41 6 -1.049983 16.000000 - 7 obts 1 T2087 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2087 OB34 8 -1.049983 16.000000 - 9 ob 1 T2087 OB43 9 -1.049983 16.000000 - 10 obts 1 T2087 OBT12 10 -1.168783 16.000000 - 11 st 1 T2087 ST3 11 2.100000 28.090000 - 12 st 1 T2087 ST1 12 2.100000 28.090000 - 13 at 1 T2087 AT2 13 1.575000 26.980000 - 14 st 1 T2087 ST4 14 2.100000 28.090000 - 15 ob 1 T2087 OB77 15 -1.049983 16.000000 - 16 ob 1 T2087 OB55 16 -1.049983 16.000000 - 17 ob 1 T2087 OB66 17 -1.049983 16.000000 - 18 obts 1 T2087 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2087 OB67 19 -1.049983 16.000000 - 20 obts 1 T2087 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2087 OB65 21 -1.049983 16.000000 - 22 obts 1 T2087 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2087 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2087 OB56 24 -1.049983 16.000000 - 25 st 1 T2087 ST7 25 2.100000 28.090000 - 26 st 1 T2087 ST5 26 2.100000 28.090000 - 27 st 1 T2087 ST6 27 2.100000 28.090000 - 28 fet 1 T2087 FET8 28 1.575000 55.850000 - 29 ho 1 T2087 HO1 29 0.425000 1.008000 - 30 ho 1 T2087 HO2 30 0.425000 1.008000 - 31 ho 1 T2087 HO4 31 0.425000 1.008000 - 32 ho 1 T2087 HO3 32 0.425000 1.008000 - 33 oh 1 T2087 OH1 33 -0.949985 16.000000 - 34 oh 1 T2087 OH2 34 -0.949985 16.000000 - 35 oh 1 T2087 OH4 35 -0.949985 16.000000 - 36 oh 1 T2087 OH3 36 -0.949985 16.000000 - 37 ao 1 T2087 AO4 37 1.575000 26.980000 - 38 feo 1 T2087 FEO2 38 1.575000 55.850000 - 39 feo 1 T2087 FEO1 39 1.575000 55.850000 - 40 feo 1 T2087 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2088.gro b/package/ClayCode/data/data/UCS/TD21/T2088.gro deleted file mode 100644 index 92bed065..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2088.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2088 - 40 - 1T2088OBO33 1 0.049 0.285 0.590 - 1T2088 OB11 2 0.312 0.742 0.590 - 1T2088OBT22 3 0.049 0.629 0.590 - 1T2088OBO44 4 0.312 0.172 0.590 - 1T2088OBT23 5 0.009 0.457 0.796 - 1T2088 OB41 6 0.272 0.000 0.796 - 1T2088OBT21 7 -0.127 0.686 0.814 - 1T2088 OB34 8 0.137 0.229 0.814 - 1T2088 OB43 9 0.401 0.229 0.814 - 1T2088OBT12 10 0.137 0.686 0.814 - 1T2088 ST3 11 0.017 0.301 0.753 - 1T2088 ST1 12 0.281 0.758 0.753 - 1T2088 AT2 13 0.017 0.613 0.753 - 1T2088 ST4 14 0.281 0.156 0.753 - 1T2088OBO77 15 0.292 0.285 0.370 - 1T2088 OB55 16 0.029 0.742 0.370 - 1T2088 OB66 17 0.292 0.629 0.370 - 1T2088OBT88 18 0.029 0.172 0.370 - 1T2088 OB67 19 0.333 0.457 0.164 - 1T2088OBT85 20 0.069 0.000 0.164 - 1T2088 OB65 21 0.468 0.686 0.146 - 1T2088OBT78 22 0.204 0.229 0.146 - 1T2088OBT87 23 -0.060 0.229 0.146 - 1T2088 OB56 24 0.204 0.686 0.146 - 1T2088 ST7 25 0.324 0.301 0.207 - 1T2088 ST5 26 0.060 0.758 0.207 - 1T2088 ST6 27 0.324 0.613 0.207 - 1T2088 FET8 28 0.060 0.156 0.207 - 1T2088 HO1 29 0.183 0.000 0.583 - 1T2088 HO2 30 0.447 0.457 0.583 - 1T2088 HO4 31 0.158 0.000 0.377 - 1T2088 HO3 32 0.422 0.457 0.377 - 1T2088 OHS1 33 0.084 0.000 0.583 - 1T2088 OH2 34 0.348 0.457 0.583 - 1T2088 OHS4 35 0.257 0.000 0.377 - 1T2088 OH3 36 0.521 0.457 0.377 - 1T2088 FE24 37 0.171 0.152 0.480 - 1T2088 FEO2 38 0.434 0.609 0.480 - 1T2088 FEO1 39 0.171 0.762 0.480 - 1T2088 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2088.itp b/package/ClayCode/data/data/UCS/TD21/T2088.itp deleted file mode 100644 index a9b931ad..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2088.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2088 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2088 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2088 OB11 2 -1.055442 16.000000 - 3 obts 1 T2088 OBT22 3 -1.174242 16.000000 - 4 obos 1 T2088 OBO44 4 -1.186242 16.000000 - 5 obts 1 T2088 OBT23 5 -1.174242 16.000000 - 6 ob 1 T2088 OB41 6 -1.055442 16.000000 - 7 obts 1 T2088 OBT21 7 -1.174242 16.000000 - 8 ob 1 T2088 OB34 8 -1.055442 16.000000 - 9 ob 1 T2088 OB43 9 -1.055442 16.000000 - 10 obts 1 T2088 OBT12 10 -1.174242 16.000000 - 11 st 1 T2088 ST3 11 2.100000 28.090000 - 12 st 1 T2088 ST1 12 2.100000 28.090000 - 13 at 1 T2088 AT2 13 1.575000 26.980000 - 14 st 1 T2088 ST4 14 2.100000 28.090000 - 15 obos 1 T2088 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2088 OB55 16 -1.055442 16.000000 - 17 ob 1 T2088 OB66 17 -1.055442 16.000000 - 18 obts 1 T2088 OBT88 18 -1.174242 16.000000 - 19 ob 1 T2088 OB67 19 -1.055442 16.000000 - 20 obts 1 T2088 OBT85 20 -1.174242 16.000000 - 21 ob 1 T2088 OB65 21 -1.055442 16.000000 - 22 obts 1 T2088 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2088 OBT87 23 -1.174242 16.000000 - 24 ob 1 T2088 OB56 24 -1.055442 16.000000 - 25 st 1 T2088 ST7 25 2.100000 28.090000 - 26 st 1 T2088 ST5 26 2.100000 28.090000 - 27 st 1 T2088 ST6 27 2.100000 28.090000 - 28 fet 1 T2088 FET8 28 1.575000 55.850000 - 29 ho 1 T2088 HO1 29 0.425000 1.008000 - 30 ho 1 T2088 HO2 30 0.425000 1.008000 - 31 ho 1 T2088 HO4 31 0.425000 1.008000 - 32 ho 1 T2088 HO3 32 0.425000 1.008000 - 33 ohs 1 T2088 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2088 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2088 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2088 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2088 FE24 37 1.360000 55.850000 - 38 feo 1 T2088 FEO2 38 1.575000 55.850000 - 39 feo 1 T2088 FEO1 39 1.575000 55.850000 - 40 feo 1 T2088 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2089.gro b/package/ClayCode/data/data/UCS/TD21/T2089.gro deleted file mode 100644 index 2fe48cf9..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2089.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2089 - 40 - 1T2089OBO33 1 0.049 0.285 0.590 - 1T2089 OB11 2 0.312 0.742 0.590 - 1T2089OBT22 3 0.049 0.629 0.590 - 1T2089OBO44 4 0.312 0.172 0.590 - 1T2089OBT23 5 0.009 0.457 0.796 - 1T2089 OB41 6 0.272 0.000 0.796 - 1T2089OBT21 7 -0.127 0.686 0.814 - 1T2089 OB34 8 0.137 0.229 0.814 - 1T2089 OB43 9 0.401 0.229 0.814 - 1T2089OBT12 10 0.137 0.686 0.814 - 1T2089 ST3 11 0.017 0.301 0.753 - 1T2089 ST1 12 0.281 0.758 0.753 - 1T2089 AT2 13 0.017 0.613 0.753 - 1T2089 ST4 14 0.281 0.156 0.753 - 1T2089OBO77 15 0.292 0.285 0.370 - 1T2089 OB55 16 0.029 0.742 0.370 - 1T2089 OB66 17 0.292 0.629 0.370 - 1T2089OBT88 18 0.029 0.172 0.370 - 1T2089 OB67 19 0.333 0.457 0.164 - 1T2089OBT85 20 0.069 0.000 0.164 - 1T2089 OB65 21 0.468 0.686 0.146 - 1T2089OBT78 22 0.204 0.229 0.146 - 1T2089OBT87 23 -0.060 0.229 0.146 - 1T2089 OB56 24 0.204 0.686 0.146 - 1T2089 ST7 25 0.324 0.301 0.207 - 1T2089 ST5 26 0.060 0.758 0.207 - 1T2089 ST6 27 0.324 0.613 0.207 - 1T2089 FET8 28 0.060 0.156 0.207 - 1T2089 HO1 29 0.183 0.000 0.583 - 1T2089 HO2 30 0.447 0.457 0.583 - 1T2089 HO4 31 0.158 0.000 0.377 - 1T2089 HO3 32 0.422 0.457 0.377 - 1T2089 OHS1 33 0.084 0.000 0.583 - 1T2089 OH2 34 0.348 0.457 0.583 - 1T2089 OHS4 35 0.257 0.000 0.377 - 1T2089 OH3 36 0.521 0.457 0.377 - 1T2089 MGO4 37 0.171 0.152 0.480 - 1T2089 FEO2 38 0.434 0.609 0.480 - 1T2089 FEO1 39 0.171 0.762 0.480 - 1T2089 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2089.itp b/package/ClayCode/data/data/UCS/TD21/T2089.itp deleted file mode 100644 index 3648a582..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2089.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2089 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2089 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2089 OB11 2 -1.055442 16.000000 - 3 obts 1 T2089 OBT22 3 -1.174242 16.000000 - 4 obos 1 T2089 OBO44 4 -1.186242 16.000000 - 5 obts 1 T2089 OBT23 5 -1.174242 16.000000 - 6 ob 1 T2089 OB41 6 -1.055442 16.000000 - 7 obts 1 T2089 OBT21 7 -1.174242 16.000000 - 8 ob 1 T2089 OB34 8 -1.055442 16.000000 - 9 ob 1 T2089 OB43 9 -1.055442 16.000000 - 10 obts 1 T2089 OBT12 10 -1.174242 16.000000 - 11 st 1 T2089 ST3 11 2.100000 28.090000 - 12 st 1 T2089 ST1 12 2.100000 28.090000 - 13 at 1 T2089 AT2 13 1.575000 26.980000 - 14 st 1 T2089 ST4 14 2.100000 28.090000 - 15 obos 1 T2089 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2089 OB55 16 -1.055442 16.000000 - 17 ob 1 T2089 OB66 17 -1.055442 16.000000 - 18 obts 1 T2089 OBT88 18 -1.174242 16.000000 - 19 ob 1 T2089 OB67 19 -1.055442 16.000000 - 20 obts 1 T2089 OBT85 20 -1.174242 16.000000 - 21 ob 1 T2089 OB65 21 -1.055442 16.000000 - 22 obts 1 T2089 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2089 OBT87 23 -1.174242 16.000000 - 24 ob 1 T2089 OB56 24 -1.055442 16.000000 - 25 st 1 T2089 ST7 25 2.100000 28.090000 - 26 st 1 T2089 ST5 26 2.100000 28.090000 - 27 st 1 T2089 ST6 27 2.100000 28.090000 - 28 fet 1 T2089 FET8 28 1.575000 55.850000 - 29 ho 1 T2089 HO1 29 0.425000 1.008000 - 30 ho 1 T2089 HO2 30 0.425000 1.008000 - 31 ho 1 T2089 HO4 31 0.425000 1.008000 - 32 ho 1 T2089 HO3 32 0.425000 1.008000 - 33 ohs 1 T2089 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2089 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2089 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2089 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2089 MGO4 37 1.360000 24.310000 - 38 feo 1 T2089 FEO2 38 1.575000 55.850000 - 39 feo 1 T2089 FEO1 39 1.575000 55.850000 - 40 feo 1 T2089 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2090.gro b/package/ClayCode/data/data/UCS/TD21/T2090.gro deleted file mode 100644 index c4b3b6f1..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2090.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2090 - 40 - 1T2090 OB33 1 0.049 0.285 0.590 - 1T2090 OB11 2 0.312 0.742 0.590 - 1T2090 OB22 3 0.049 0.629 0.590 - 1T2090OBT44 4 0.312 0.172 0.590 - 1T2090 OB23 5 0.009 0.457 0.796 - 1T2090OBT41 6 0.272 0.000 0.796 - 1T2090 OB21 7 -0.127 0.686 0.814 - 1T2090OBT34 8 0.137 0.229 0.814 - 1T2090OBT43 9 0.401 0.229 0.814 - 1T2090 OB12 10 0.137 0.686 0.814 - 1T2090 ST3 11 0.017 0.301 0.753 - 1T2090 ST1 12 0.281 0.758 0.753 - 1T2090 ST2 13 0.017 0.613 0.753 - 1T2090 AT4 14 0.281 0.156 0.753 - 1T2090 OB77 15 0.292 0.285 0.370 - 1T2090 OB55 16 0.029 0.742 0.370 - 1T2090OBT66 17 0.292 0.629 0.370 - 1T2090OBT88 18 0.029 0.172 0.370 - 1T2090OBT67 19 0.333 0.457 0.164 - 1T2090OBT85 20 0.069 0.000 0.164 - 1T2090OBT65 21 0.468 0.686 0.146 - 1T2090OBT78 22 0.204 0.229 0.146 - 1T2090OBT87 23 -0.060 0.229 0.146 - 1T2090OBT56 24 0.204 0.686 0.146 - 1T2090 ST7 25 0.324 0.301 0.207 - 1T2090 ST5 26 0.060 0.758 0.207 - 1T2090 AT6 27 0.324 0.613 0.207 - 1T2090 AT8 28 0.060 0.156 0.207 - 1T2090 HO1 29 0.183 0.000 0.583 - 1T2090 HO2 30 0.447 0.457 0.583 - 1T2090 HO4 31 0.158 0.000 0.377 - 1T2090 HO3 32 0.422 0.457 0.377 - 1T2090 OH1 33 0.084 0.000 0.583 - 1T2090 OH2 34 0.348 0.457 0.583 - 1T2090 OH4 35 0.257 0.000 0.377 - 1T2090 OH3 36 0.521 0.457 0.377 - 1T2090 FEO4 37 0.171 0.152 0.480 - 1T2090 FEO2 38 0.434 0.609 0.480 - 1T2090 FEO1 39 0.171 0.762 0.480 - 1T2090 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2090.itp b/package/ClayCode/data/data/UCS/TD21/T2090.itp deleted file mode 100644 index 84cb2ab4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2090.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2090 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2090 OB33 1 -1.049975 16.000000 - 2 ob 1 T2090 OB11 2 -1.049975 16.000000 - 3 ob 1 T2090 OB22 3 -1.049975 16.000000 - 4 obts 1 T2090 OBT44 4 -1.168775 16.000000 - 5 ob 1 T2090 OB23 5 -1.049975 16.000000 - 6 obts 1 T2090 OBT41 6 -1.168775 16.000000 - 7 ob 1 T2090 OB21 7 -1.049975 16.000000 - 8 obts 1 T2090 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2090 OBT43 9 -1.168775 16.000000 - 10 ob 1 T2090 OB12 10 -1.049975 16.000000 - 11 st 1 T2090 ST3 11 2.100000 28.090000 - 12 st 1 T2090 ST1 12 2.100000 28.090000 - 13 st 1 T2090 ST2 13 2.100000 28.090000 - 14 at 1 T2090 AT4 14 1.575000 26.980000 - 15 ob 1 T2090 OB77 15 -1.049975 16.000000 - 16 ob 1 T2090 OB55 16 -1.049975 16.000000 - 17 obts 1 T2090 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2090 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2090 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2090 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2090 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2090 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2090 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2090 OBT56 24 -1.168775 16.000000 - 25 st 1 T2090 ST7 25 2.100000 28.090000 - 26 st 1 T2090 ST5 26 2.100000 28.090000 - 27 at 1 T2090 AT6 27 1.575000 26.980000 - 28 at 1 T2090 AT8 28 1.575000 26.980000 - 29 ho 1 T2090 HO1 29 0.425000 1.008000 - 30 ho 1 T2090 HO2 30 0.425000 1.008000 - 31 ho 1 T2090 HO4 31 0.425000 1.008000 - 32 ho 1 T2090 HO3 32 0.425000 1.008000 - 33 oh 1 T2090 OH1 33 -0.949975 16.000000 - 34 oh 1 T2090 OH2 34 -0.949975 16.000000 - 35 oh 1 T2090 OH4 35 -0.949975 16.000000 - 36 oh 1 T2090 OH3 36 -0.949975 16.000000 - 37 feo 1 T2090 FEO4 37 1.575000 55.850000 - 38 feo 1 T2090 FEO2 38 1.575000 55.850000 - 39 feo 1 T2090 FEO1 39 1.575000 55.850000 - 40 feo 1 T2090 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2091.gro b/package/ClayCode/data/data/UCS/TD21/T2091.gro deleted file mode 100644 index 5b17669b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2091.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2091 - 40 - 1T2091 OB33 1 0.049 0.285 0.590 - 1T2091 OB11 2 0.312 0.742 0.590 - 1T2091OBT22 3 0.049 0.629 0.590 - 1T2091OBT44 4 0.312 0.172 0.590 - 1T2091OBT23 5 0.009 0.457 0.796 - 1T2091OBT41 6 0.272 0.000 0.796 - 1T2091OBT21 7 -0.127 0.686 0.814 - 1T2091OBT34 8 0.137 0.229 0.814 - 1T2091OBT43 9 0.401 0.229 0.814 - 1T2091OBT12 10 0.137 0.686 0.814 - 1T2091 ST3 11 0.017 0.301 0.753 - 1T2091 ST1 12 0.281 0.758 0.753 - 1T2091 FET2 13 0.017 0.613 0.753 - 1T2091 AT4 14 0.281 0.156 0.753 - 1T2091 OB77 15 0.292 0.285 0.370 - 1T2091 OB55 16 0.029 0.742 0.370 - 1T2091OBT66 17 0.292 0.629 0.370 - 1T2091 OB88 18 0.029 0.172 0.370 - 1T2091OBT67 19 0.333 0.457 0.164 - 1T2091 OB85 20 0.069 0.000 0.164 - 1T2091OBT65 21 0.468 0.686 0.146 - 1T2091 OB78 22 0.204 0.229 0.146 - 1T2091 OB87 23 -0.060 0.229 0.146 - 1T2091OBT56 24 0.204 0.686 0.146 - 1T2091 ST7 25 0.324 0.301 0.207 - 1T2091 ST5 26 0.060 0.758 0.207 - 1T2091 AT6 27 0.324 0.613 0.207 - 1T2091 ST8 28 0.060 0.156 0.207 - 1T2091 HO1 29 0.183 0.000 0.583 - 1T2091 HO2 30 0.447 0.457 0.583 - 1T2091 HO4 31 0.158 0.000 0.377 - 1T2091 HO3 32 0.422 0.457 0.377 - 1T2091 OH1 33 0.084 0.000 0.583 - 1T2091 OH2 34 0.348 0.457 0.583 - 1T2091 OH4 35 0.257 0.000 0.377 - 1T2091 OH3 36 0.521 0.457 0.377 - 1T2091 FEO4 37 0.171 0.152 0.480 - 1T2091 FEO2 38 0.434 0.609 0.480 - 1T2091 FEO1 39 0.171 0.762 0.480 - 1T2091 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2091.itp b/package/ClayCode/data/data/UCS/TD21/T2091.itp deleted file mode 100644 index 5e2f90d7..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2091.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2091 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2091 OB33 1 -1.049975 16.000000 - 2 ob 1 T2091 OB11 2 -1.049975 16.000000 - 3 obts 1 T2091 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2091 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2091 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2091 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2091 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2091 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2091 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2091 OBT12 10 -1.168775 16.000000 - 11 st 1 T2091 ST3 11 2.100000 28.090000 - 12 st 1 T2091 ST1 12 2.100000 28.090000 - 13 fet 1 T2091 FET2 13 1.575000 55.850000 - 14 at 1 T2091 AT4 14 1.575000 26.980000 - 15 ob 1 T2091 OB77 15 -1.049975 16.000000 - 16 ob 1 T2091 OB55 16 -1.049975 16.000000 - 17 obts 1 T2091 OBT66 17 -1.168775 16.000000 - 18 ob 1 T2091 OB88 18 -1.049975 16.000000 - 19 obts 1 T2091 OBT67 19 -1.168775 16.000000 - 20 ob 1 T2091 OB85 20 -1.049975 16.000000 - 21 obts 1 T2091 OBT65 21 -1.168775 16.000000 - 22 ob 1 T2091 OB78 22 -1.049975 16.000000 - 23 ob 1 T2091 OB87 23 -1.049975 16.000000 - 24 obts 1 T2091 OBT56 24 -1.168775 16.000000 - 25 st 1 T2091 ST7 25 2.100000 28.090000 - 26 st 1 T2091 ST5 26 2.100000 28.090000 - 27 at 1 T2091 AT6 27 1.575000 26.980000 - 28 st 1 T2091 ST8 28 2.100000 28.090000 - 29 ho 1 T2091 HO1 29 0.425000 1.008000 - 30 ho 1 T2091 HO2 30 0.425000 1.008000 - 31 ho 1 T2091 HO4 31 0.425000 1.008000 - 32 ho 1 T2091 HO3 32 0.425000 1.008000 - 33 oh 1 T2091 OH1 33 -0.949975 16.000000 - 34 oh 1 T2091 OH2 34 -0.949975 16.000000 - 35 oh 1 T2091 OH4 35 -0.949975 16.000000 - 36 oh 1 T2091 OH3 36 -0.949975 16.000000 - 37 feo 1 T2091 FEO4 37 1.575000 55.850000 - 38 feo 1 T2091 FEO2 38 1.575000 55.850000 - 39 feo 1 T2091 FEO1 39 1.575000 55.850000 - 40 feo 1 T2091 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2092.gro b/package/ClayCode/data/data/UCS/TD21/T2092.gro deleted file mode 100644 index 3ce4061f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2092.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2092 - 40 - 1T2092 OB33 1 0.049 0.285 0.590 - 1T2092 OB11 2 0.312 0.742 0.590 - 1T2092 OB22 3 0.049 0.629 0.590 - 1T2092OBT44 4 0.312 0.172 0.590 - 1T2092 OB23 5 0.009 0.457 0.796 - 1T2092OBT41 6 0.272 0.000 0.796 - 1T2092 OB21 7 -0.127 0.686 0.814 - 1T2092OBT34 8 0.137 0.229 0.814 - 1T2092OBT43 9 0.401 0.229 0.814 - 1T2092 OB12 10 0.137 0.686 0.814 - 1T2092 ST3 11 0.017 0.301 0.753 - 1T2092 ST1 12 0.281 0.758 0.753 - 1T2092 ST2 13 0.017 0.613 0.753 - 1T2092 AT4 14 0.281 0.156 0.753 - 1T2092 OB77 15 0.292 0.285 0.370 - 1T2092 OB55 16 0.029 0.742 0.370 - 1T2092OBT66 17 0.292 0.629 0.370 - 1T2092OBT88 18 0.029 0.172 0.370 - 1T2092OBT67 19 0.333 0.457 0.164 - 1T2092OBT85 20 0.069 0.000 0.164 - 1T2092OBT65 21 0.468 0.686 0.146 - 1T2092OBT78 22 0.204 0.229 0.146 - 1T2092OBT87 23 -0.060 0.229 0.146 - 1T2092OBT56 24 0.204 0.686 0.146 - 1T2092 ST7 25 0.324 0.301 0.207 - 1T2092 ST5 26 0.060 0.758 0.207 - 1T2092 AT6 27 0.324 0.613 0.207 - 1T2092 FET8 28 0.060 0.156 0.207 - 1T2092 HO1 29 0.183 0.000 0.583 - 1T2092 HO2 30 0.447 0.457 0.583 - 1T2092 HO4 31 0.158 0.000 0.377 - 1T2092 HO3 32 0.422 0.457 0.377 - 1T2092 OH1 33 0.084 0.000 0.583 - 1T2092 OH2 34 0.348 0.457 0.583 - 1T2092 OH4 35 0.257 0.000 0.377 - 1T2092 OH3 36 0.521 0.457 0.377 - 1T2092 FEO4 37 0.171 0.152 0.480 - 1T2092 FEO2 38 0.434 0.609 0.480 - 1T2092 FEO1 39 0.171 0.762 0.480 - 1T2092 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2092.itp b/package/ClayCode/data/data/UCS/TD21/T2092.itp deleted file mode 100644 index beadc883..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2092.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2092 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2092 OB33 1 -1.049975 16.000000 - 2 ob 1 T2092 OB11 2 -1.049975 16.000000 - 3 ob 1 T2092 OB22 3 -1.049975 16.000000 - 4 obts 1 T2092 OBT44 4 -1.168775 16.000000 - 5 ob 1 T2092 OB23 5 -1.049975 16.000000 - 6 obts 1 T2092 OBT41 6 -1.168775 16.000000 - 7 ob 1 T2092 OB21 7 -1.049975 16.000000 - 8 obts 1 T2092 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2092 OBT43 9 -1.168775 16.000000 - 10 ob 1 T2092 OB12 10 -1.049975 16.000000 - 11 st 1 T2092 ST3 11 2.100000 28.090000 - 12 st 1 T2092 ST1 12 2.100000 28.090000 - 13 st 1 T2092 ST2 13 2.100000 28.090000 - 14 at 1 T2092 AT4 14 1.575000 26.980000 - 15 ob 1 T2092 OB77 15 -1.049975 16.000000 - 16 ob 1 T2092 OB55 16 -1.049975 16.000000 - 17 obts 1 T2092 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2092 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2092 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2092 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2092 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2092 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2092 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2092 OBT56 24 -1.168775 16.000000 - 25 st 1 T2092 ST7 25 2.100000 28.090000 - 26 st 1 T2092 ST5 26 2.100000 28.090000 - 27 at 1 T2092 AT6 27 1.575000 26.980000 - 28 fet 1 T2092 FET8 28 1.575000 55.850000 - 29 ho 1 T2092 HO1 29 0.425000 1.008000 - 30 ho 1 T2092 HO2 30 0.425000 1.008000 - 31 ho 1 T2092 HO4 31 0.425000 1.008000 - 32 ho 1 T2092 HO3 32 0.425000 1.008000 - 33 oh 1 T2092 OH1 33 -0.949975 16.000000 - 34 oh 1 T2092 OH2 34 -0.949975 16.000000 - 35 oh 1 T2092 OH4 35 -0.949975 16.000000 - 36 oh 1 T2092 OH3 36 -0.949975 16.000000 - 37 feo 1 T2092 FEO4 37 1.575000 55.850000 - 38 feo 1 T2092 FEO2 38 1.575000 55.850000 - 39 feo 1 T2092 FEO1 39 1.575000 55.850000 - 40 feo 1 T2092 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2093.gro b/package/ClayCode/data/data/UCS/TD21/T2093.gro deleted file mode 100644 index 9f53c911..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2093.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2093 - 40 - 1T2093 OB33 1 0.049 0.285 0.590 - 1T2093 OB11 2 0.312 0.742 0.590 - 1T2093 OB22 3 0.049 0.629 0.590 - 1T2093OBT44 4 0.312 0.172 0.590 - 1T2093 OB23 5 0.009 0.457 0.796 - 1T2093OBT41 6 0.272 0.000 0.796 - 1T2093 OB21 7 -0.127 0.686 0.814 - 1T2093OBT34 8 0.137 0.229 0.814 - 1T2093OBT43 9 0.401 0.229 0.814 - 1T2093 OB12 10 0.137 0.686 0.814 - 1T2093 ST3 11 0.017 0.301 0.753 - 1T2093 ST1 12 0.281 0.758 0.753 - 1T2093 ST2 13 0.017 0.613 0.753 - 1T2093 AT4 14 0.281 0.156 0.753 - 1T2093 OB77 15 0.292 0.285 0.370 - 1T2093 OB55 16 0.029 0.742 0.370 - 1T2093OBT66 17 0.292 0.629 0.370 - 1T2093 OB88 18 0.029 0.172 0.370 - 1T2093OBT67 19 0.333 0.457 0.164 - 1T2093 OB85 20 0.069 0.000 0.164 - 1T2093OBT65 21 0.468 0.686 0.146 - 1T2093 OB78 22 0.204 0.229 0.146 - 1T2093 OB87 23 -0.060 0.229 0.146 - 1T2093OBT56 24 0.204 0.686 0.146 - 1T2093 ST7 25 0.324 0.301 0.207 - 1T2093 ST5 26 0.060 0.758 0.207 - 1T2093 AT6 27 0.324 0.613 0.207 - 1T2093 ST8 28 0.060 0.156 0.207 - 1T2093 HO1 29 0.183 0.000 0.583 - 1T2093 HO2 30 0.447 0.457 0.583 - 1T2093 HO4 31 0.158 0.000 0.377 - 1T2093 HO3 32 0.422 0.457 0.377 - 1T2093 OH1 33 0.084 0.000 0.583 - 1T2093 OH2 34 0.348 0.457 0.583 - 1T2093 OH4 35 0.257 0.000 0.377 - 1T2093 OH3 36 0.521 0.457 0.377 - 1T2093 AO4 37 0.171 0.152 0.480 - 1T2093 FEO2 38 0.434 0.609 0.480 - 1T2093 FEO1 39 0.171 0.762 0.480 - 1T2093 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2093.itp b/package/ClayCode/data/data/UCS/TD21/T2093.itp deleted file mode 100644 index 92efca21..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2093.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2093 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2093 OB33 1 -1.049983 16.000000 - 2 ob 1 T2093 OB11 2 -1.049983 16.000000 - 3 ob 1 T2093 OB22 3 -1.049983 16.000000 - 4 obts 1 T2093 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2093 OB23 5 -1.049983 16.000000 - 6 obts 1 T2093 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2093 OB21 7 -1.049983 16.000000 - 8 obts 1 T2093 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2093 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2093 OB12 10 -1.049983 16.000000 - 11 st 1 T2093 ST3 11 2.100000 28.090000 - 12 st 1 T2093 ST1 12 2.100000 28.090000 - 13 st 1 T2093 ST2 13 2.100000 28.090000 - 14 at 1 T2093 AT4 14 1.575000 26.980000 - 15 ob 1 T2093 OB77 15 -1.049983 16.000000 - 16 ob 1 T2093 OB55 16 -1.049983 16.000000 - 17 obts 1 T2093 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2093 OB88 18 -1.049983 16.000000 - 19 obts 1 T2093 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2093 OB85 20 -1.049983 16.000000 - 21 obts 1 T2093 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2093 OB78 22 -1.049983 16.000000 - 23 ob 1 T2093 OB87 23 -1.049983 16.000000 - 24 obts 1 T2093 OBT56 24 -1.168783 16.000000 - 25 st 1 T2093 ST7 25 2.100000 28.090000 - 26 st 1 T2093 ST5 26 2.100000 28.090000 - 27 at 1 T2093 AT6 27 1.575000 26.980000 - 28 st 1 T2093 ST8 28 2.100000 28.090000 - 29 ho 1 T2093 HO1 29 0.425000 1.008000 - 30 ho 1 T2093 HO2 30 0.425000 1.008000 - 31 ho 1 T2093 HO4 31 0.425000 1.008000 - 32 ho 1 T2093 HO3 32 0.425000 1.008000 - 33 oh 1 T2093 OH1 33 -0.949985 16.000000 - 34 oh 1 T2093 OH2 34 -0.949985 16.000000 - 35 oh 1 T2093 OH4 35 -0.949985 16.000000 - 36 oh 1 T2093 OH3 36 -0.949985 16.000000 - 37 ao 1 T2093 AO4 37 1.575000 26.980000 - 38 feo 1 T2093 FEO2 38 1.575000 55.850000 - 39 feo 1 T2093 FEO1 39 1.575000 55.850000 - 40 feo 1 T2093 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2094.gro b/package/ClayCode/data/data/UCS/TD21/T2094.gro deleted file mode 100644 index 17626dbb..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2094.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2094 - 40 - 1T2094OBO33 1 0.049 0.285 0.590 - 1T2094 OB11 2 0.312 0.742 0.590 - 1T2094 OB22 3 0.049 0.629 0.590 - 1T2094OBT44 4 0.312 0.172 0.590 - 1T2094 OB23 5 0.009 0.457 0.796 - 1T2094OBT41 6 0.272 0.000 0.796 - 1T2094 OB21 7 -0.127 0.686 0.814 - 1T2094OBT34 8 0.137 0.229 0.814 - 1T2094OBT43 9 0.401 0.229 0.814 - 1T2094 OB12 10 0.137 0.686 0.814 - 1T2094 ST3 11 0.017 0.301 0.753 - 1T2094 ST1 12 0.281 0.758 0.753 - 1T2094 ST2 13 0.017 0.613 0.753 - 1T2094 AT4 14 0.281 0.156 0.753 - 1T2094OBO77 15 0.292 0.285 0.370 - 1T2094 OB55 16 0.029 0.742 0.370 - 1T2094OBT66 17 0.292 0.629 0.370 - 1T2094OBO88 18 0.029 0.172 0.370 - 1T2094OBT67 19 0.333 0.457 0.164 - 1T2094 OB85 20 0.069 0.000 0.164 - 1T2094OBT65 21 0.468 0.686 0.146 - 1T2094 OB78 22 0.204 0.229 0.146 - 1T2094 OB87 23 -0.060 0.229 0.146 - 1T2094OBT56 24 0.204 0.686 0.146 - 1T2094 ST7 25 0.324 0.301 0.207 - 1T2094 ST5 26 0.060 0.758 0.207 - 1T2094 AT6 27 0.324 0.613 0.207 - 1T2094 ST8 28 0.060 0.156 0.207 - 1T2094 HO1 29 0.183 0.000 0.583 - 1T2094 HO2 30 0.447 0.457 0.583 - 1T2094 HO4 31 0.158 0.000 0.377 - 1T2094 HO3 32 0.422 0.457 0.377 - 1T2094 OHS1 33 0.084 0.000 0.583 - 1T2094 OH2 34 0.348 0.457 0.583 - 1T2094 OHS4 35 0.257 0.000 0.377 - 1T2094 OH3 36 0.521 0.457 0.377 - 1T2094 FE24 37 0.171 0.152 0.480 - 1T2094 FEO2 38 0.434 0.609 0.480 - 1T2094 FEO1 39 0.171 0.762 0.480 - 1T2094 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2094.itp b/package/ClayCode/data/data/UCS/TD21/T2094.itp deleted file mode 100644 index e03444f2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2094.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2094 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2094 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2094 OB11 2 -1.055442 16.000000 - 3 ob 1 T2094 OB22 3 -1.055442 16.000000 - 4 obts 1 T2094 OBT44 4 -1.174242 16.000000 - 5 ob 1 T2094 OB23 5 -1.055442 16.000000 - 6 obts 1 T2094 OBT41 6 -1.174242 16.000000 - 7 ob 1 T2094 OB21 7 -1.055442 16.000000 - 8 obts 1 T2094 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2094 OBT43 9 -1.174242 16.000000 - 10 ob 1 T2094 OB12 10 -1.055442 16.000000 - 11 st 1 T2094 ST3 11 2.100000 28.090000 - 12 st 1 T2094 ST1 12 2.100000 28.090000 - 13 st 1 T2094 ST2 13 2.100000 28.090000 - 14 at 1 T2094 AT4 14 1.575000 26.980000 - 15 obos 1 T2094 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2094 OB55 16 -1.055442 16.000000 - 17 obts 1 T2094 OBT66 17 -1.174242 16.000000 - 18 obos 1 T2094 OBO88 18 -1.186242 16.000000 - 19 obts 1 T2094 OBT67 19 -1.174242 16.000000 - 20 ob 1 T2094 OB85 20 -1.055442 16.000000 - 21 obts 1 T2094 OBT65 21 -1.174242 16.000000 - 22 ob 1 T2094 OB78 22 -1.055442 16.000000 - 23 ob 1 T2094 OB87 23 -1.055442 16.000000 - 24 obts 1 T2094 OBT56 24 -1.174242 16.000000 - 25 st 1 T2094 ST7 25 2.100000 28.090000 - 26 st 1 T2094 ST5 26 2.100000 28.090000 - 27 at 1 T2094 AT6 27 1.575000 26.980000 - 28 st 1 T2094 ST8 28 2.100000 28.090000 - 29 ho 1 T2094 HO1 29 0.425000 1.008000 - 30 ho 1 T2094 HO2 30 0.425000 1.008000 - 31 ho 1 T2094 HO4 31 0.425000 1.008000 - 32 ho 1 T2094 HO3 32 0.425000 1.008000 - 33 ohs 1 T2094 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2094 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2094 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2094 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2094 FE24 37 1.360000 55.850000 - 38 feo 1 T2094 FEO2 38 1.575000 55.850000 - 39 feo 1 T2094 FEO1 39 1.575000 55.850000 - 40 feo 1 T2094 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2095.gro b/package/ClayCode/data/data/UCS/TD21/T2095.gro deleted file mode 100644 index 53821ecb..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2095.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2095 - 40 - 1T2095OBO33 1 0.049 0.285 0.590 - 1T2095 OB11 2 0.312 0.742 0.590 - 1T2095 OB22 3 0.049 0.629 0.590 - 1T2095OBT44 4 0.312 0.172 0.590 - 1T2095 OB23 5 0.009 0.457 0.796 - 1T2095OBT41 6 0.272 0.000 0.796 - 1T2095 OB21 7 -0.127 0.686 0.814 - 1T2095OBT34 8 0.137 0.229 0.814 - 1T2095OBT43 9 0.401 0.229 0.814 - 1T2095 OB12 10 0.137 0.686 0.814 - 1T2095 ST3 11 0.017 0.301 0.753 - 1T2095 ST1 12 0.281 0.758 0.753 - 1T2095 ST2 13 0.017 0.613 0.753 - 1T2095 AT4 14 0.281 0.156 0.753 - 1T2095OBO77 15 0.292 0.285 0.370 - 1T2095 OB55 16 0.029 0.742 0.370 - 1T2095OBT66 17 0.292 0.629 0.370 - 1T2095OBO88 18 0.029 0.172 0.370 - 1T2095OBT67 19 0.333 0.457 0.164 - 1T2095 OB85 20 0.069 0.000 0.164 - 1T2095OBT65 21 0.468 0.686 0.146 - 1T2095 OB78 22 0.204 0.229 0.146 - 1T2095 OB87 23 -0.060 0.229 0.146 - 1T2095OBT56 24 0.204 0.686 0.146 - 1T2095 ST7 25 0.324 0.301 0.207 - 1T2095 ST5 26 0.060 0.758 0.207 - 1T2095 AT6 27 0.324 0.613 0.207 - 1T2095 ST8 28 0.060 0.156 0.207 - 1T2095 HO1 29 0.183 0.000 0.583 - 1T2095 HO2 30 0.447 0.457 0.583 - 1T2095 HO4 31 0.158 0.000 0.377 - 1T2095 HO3 32 0.422 0.457 0.377 - 1T2095 OHS1 33 0.084 0.000 0.583 - 1T2095 OH2 34 0.348 0.457 0.583 - 1T2095 OHS4 35 0.257 0.000 0.377 - 1T2095 OH3 36 0.521 0.457 0.377 - 1T2095 MGO4 37 0.171 0.152 0.480 - 1T2095 FEO2 38 0.434 0.609 0.480 - 1T2095 FEO1 39 0.171 0.762 0.480 - 1T2095 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2095.itp b/package/ClayCode/data/data/UCS/TD21/T2095.itp deleted file mode 100644 index 4249ac67..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2095.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2095 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2095 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2095 OB11 2 -1.055442 16.000000 - 3 ob 1 T2095 OB22 3 -1.055442 16.000000 - 4 obts 1 T2095 OBT44 4 -1.174242 16.000000 - 5 ob 1 T2095 OB23 5 -1.055442 16.000000 - 6 obts 1 T2095 OBT41 6 -1.174242 16.000000 - 7 ob 1 T2095 OB21 7 -1.055442 16.000000 - 8 obts 1 T2095 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2095 OBT43 9 -1.174242 16.000000 - 10 ob 1 T2095 OB12 10 -1.055442 16.000000 - 11 st 1 T2095 ST3 11 2.100000 28.090000 - 12 st 1 T2095 ST1 12 2.100000 28.090000 - 13 st 1 T2095 ST2 13 2.100000 28.090000 - 14 at 1 T2095 AT4 14 1.575000 26.980000 - 15 obos 1 T2095 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2095 OB55 16 -1.055442 16.000000 - 17 obts 1 T2095 OBT66 17 -1.174242 16.000000 - 18 obos 1 T2095 OBO88 18 -1.186242 16.000000 - 19 obts 1 T2095 OBT67 19 -1.174242 16.000000 - 20 ob 1 T2095 OB85 20 -1.055442 16.000000 - 21 obts 1 T2095 OBT65 21 -1.174242 16.000000 - 22 ob 1 T2095 OB78 22 -1.055442 16.000000 - 23 ob 1 T2095 OB87 23 -1.055442 16.000000 - 24 obts 1 T2095 OBT56 24 -1.174242 16.000000 - 25 st 1 T2095 ST7 25 2.100000 28.090000 - 26 st 1 T2095 ST5 26 2.100000 28.090000 - 27 at 1 T2095 AT6 27 1.575000 26.980000 - 28 st 1 T2095 ST8 28 2.100000 28.090000 - 29 ho 1 T2095 HO1 29 0.425000 1.008000 - 30 ho 1 T2095 HO2 30 0.425000 1.008000 - 31 ho 1 T2095 HO4 31 0.425000 1.008000 - 32 ho 1 T2095 HO3 32 0.425000 1.008000 - 33 ohs 1 T2095 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2095 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2095 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2095 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2095 MGO4 37 1.360000 24.310000 - 38 feo 1 T2095 FEO2 38 1.575000 55.850000 - 39 feo 1 T2095 FEO1 39 1.575000 55.850000 - 40 feo 1 T2095 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2096.gro b/package/ClayCode/data/data/UCS/TD21/T2096.gro deleted file mode 100644 index b6cf3d3d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2096.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2096 - 40 - 1T2096 OB33 1 0.049 0.285 0.590 - 1T2096 OB11 2 0.312 0.742 0.590 - 1T2096OBT22 3 0.049 0.629 0.590 - 1T2096OBT44 4 0.312 0.172 0.590 - 1T2096OBT23 5 0.009 0.457 0.796 - 1T2096OBT41 6 0.272 0.000 0.796 - 1T2096OBT21 7 -0.127 0.686 0.814 - 1T2096OBT34 8 0.137 0.229 0.814 - 1T2096OBT43 9 0.401 0.229 0.814 - 1T2096OBT12 10 0.137 0.686 0.814 - 1T2096 ST3 11 0.017 0.301 0.753 - 1T2096 ST1 12 0.281 0.758 0.753 - 1T2096 FET2 13 0.017 0.613 0.753 - 1T2096 AT4 14 0.281 0.156 0.753 - 1T2096 OB77 15 0.292 0.285 0.370 - 1T2096 OB55 16 0.029 0.742 0.370 - 1T2096 OB66 17 0.292 0.629 0.370 - 1T2096OBT88 18 0.029 0.172 0.370 - 1T2096 OB67 19 0.333 0.457 0.164 - 1T2096OBT85 20 0.069 0.000 0.164 - 1T2096 OB65 21 0.468 0.686 0.146 - 1T2096OBT78 22 0.204 0.229 0.146 - 1T2096OBT87 23 -0.060 0.229 0.146 - 1T2096 OB56 24 0.204 0.686 0.146 - 1T2096 ST7 25 0.324 0.301 0.207 - 1T2096 ST5 26 0.060 0.758 0.207 - 1T2096 ST6 27 0.324 0.613 0.207 - 1T2096 AT8 28 0.060 0.156 0.207 - 1T2096 HO1 29 0.183 0.000 0.583 - 1T2096 HO2 30 0.447 0.457 0.583 - 1T2096 HO4 31 0.158 0.000 0.377 - 1T2096 HO3 32 0.422 0.457 0.377 - 1T2096 OH1 33 0.084 0.000 0.583 - 1T2096 OH2 34 0.348 0.457 0.583 - 1T2096 OH4 35 0.257 0.000 0.377 - 1T2096 OH3 36 0.521 0.457 0.377 - 1T2096 FEO4 37 0.171 0.152 0.480 - 1T2096 FEO2 38 0.434 0.609 0.480 - 1T2096 FEO1 39 0.171 0.762 0.480 - 1T2096 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2096.itp b/package/ClayCode/data/data/UCS/TD21/T2096.itp deleted file mode 100644 index d3db3c7e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2096.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2096 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2096 OB33 1 -1.049975 16.000000 - 2 ob 1 T2096 OB11 2 -1.049975 16.000000 - 3 obts 1 T2096 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2096 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2096 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2096 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2096 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2096 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2096 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2096 OBT12 10 -1.168775 16.000000 - 11 st 1 T2096 ST3 11 2.100000 28.090000 - 12 st 1 T2096 ST1 12 2.100000 28.090000 - 13 fet 1 T2096 FET2 13 1.575000 55.850000 - 14 at 1 T2096 AT4 14 1.575000 26.980000 - 15 ob 1 T2096 OB77 15 -1.049975 16.000000 - 16 ob 1 T2096 OB55 16 -1.049975 16.000000 - 17 ob 1 T2096 OB66 17 -1.049975 16.000000 - 18 obts 1 T2096 OBT88 18 -1.168775 16.000000 - 19 ob 1 T2096 OB67 19 -1.049975 16.000000 - 20 obts 1 T2096 OBT85 20 -1.168775 16.000000 - 21 ob 1 T2096 OB65 21 -1.049975 16.000000 - 22 obts 1 T2096 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2096 OBT87 23 -1.168775 16.000000 - 24 ob 1 T2096 OB56 24 -1.049975 16.000000 - 25 st 1 T2096 ST7 25 2.100000 28.090000 - 26 st 1 T2096 ST5 26 2.100000 28.090000 - 27 st 1 T2096 ST6 27 2.100000 28.090000 - 28 at 1 T2096 AT8 28 1.575000 26.980000 - 29 ho 1 T2096 HO1 29 0.425000 1.008000 - 30 ho 1 T2096 HO2 30 0.425000 1.008000 - 31 ho 1 T2096 HO4 31 0.425000 1.008000 - 32 ho 1 T2096 HO3 32 0.425000 1.008000 - 33 oh 1 T2096 OH1 33 -0.949975 16.000000 - 34 oh 1 T2096 OH2 34 -0.949975 16.000000 - 35 oh 1 T2096 OH4 35 -0.949975 16.000000 - 36 oh 1 T2096 OH3 36 -0.949975 16.000000 - 37 feo 1 T2096 FEO4 37 1.575000 55.850000 - 38 feo 1 T2096 FEO2 38 1.575000 55.850000 - 39 feo 1 T2096 FEO1 39 1.575000 55.850000 - 40 feo 1 T2096 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2097.gro b/package/ClayCode/data/data/UCS/TD21/T2097.gro deleted file mode 100644 index 10bced63..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2097.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2097 - 40 - 1T2097 OB33 1 0.049 0.285 0.590 - 1T2097 OB11 2 0.312 0.742 0.590 - 1T2097 OB22 3 0.049 0.629 0.590 - 1T2097OBT44 4 0.312 0.172 0.590 - 1T2097 OB23 5 0.009 0.457 0.796 - 1T2097OBT41 6 0.272 0.000 0.796 - 1T2097 OB21 7 -0.127 0.686 0.814 - 1T2097OBT34 8 0.137 0.229 0.814 - 1T2097OBT43 9 0.401 0.229 0.814 - 1T2097 OB12 10 0.137 0.686 0.814 - 1T2097 ST3 11 0.017 0.301 0.753 - 1T2097 ST1 12 0.281 0.758 0.753 - 1T2097 ST2 13 0.017 0.613 0.753 - 1T2097 AT4 14 0.281 0.156 0.753 - 1T2097 OB77 15 0.292 0.285 0.370 - 1T2097 OB55 16 0.029 0.742 0.370 - 1T2097OBT66 17 0.292 0.629 0.370 - 1T2097OBT88 18 0.029 0.172 0.370 - 1T2097OBT67 19 0.333 0.457 0.164 - 1T2097OBT85 20 0.069 0.000 0.164 - 1T2097OBT65 21 0.468 0.686 0.146 - 1T2097OBT78 22 0.204 0.229 0.146 - 1T2097OBT87 23 -0.060 0.229 0.146 - 1T2097OBT56 24 0.204 0.686 0.146 - 1T2097 ST7 25 0.324 0.301 0.207 - 1T2097 ST5 26 0.060 0.758 0.207 - 1T2097 FET6 27 0.324 0.613 0.207 - 1T2097 AT8 28 0.060 0.156 0.207 - 1T2097 HO1 29 0.183 0.000 0.583 - 1T2097 HO2 30 0.447 0.457 0.583 - 1T2097 HO4 31 0.158 0.000 0.377 - 1T2097 HO3 32 0.422 0.457 0.377 - 1T2097 OH1 33 0.084 0.000 0.583 - 1T2097 OH2 34 0.348 0.457 0.583 - 1T2097 OH4 35 0.257 0.000 0.377 - 1T2097 OH3 36 0.521 0.457 0.377 - 1T2097 FEO4 37 0.171 0.152 0.480 - 1T2097 FEO2 38 0.434 0.609 0.480 - 1T2097 FEO1 39 0.171 0.762 0.480 - 1T2097 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2097.itp b/package/ClayCode/data/data/UCS/TD21/T2097.itp deleted file mode 100644 index 1bc1849b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2097.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2097 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2097 OB33 1 -1.049975 16.000000 - 2 ob 1 T2097 OB11 2 -1.049975 16.000000 - 3 ob 1 T2097 OB22 3 -1.049975 16.000000 - 4 obts 1 T2097 OBT44 4 -1.168775 16.000000 - 5 ob 1 T2097 OB23 5 -1.049975 16.000000 - 6 obts 1 T2097 OBT41 6 -1.168775 16.000000 - 7 ob 1 T2097 OB21 7 -1.049975 16.000000 - 8 obts 1 T2097 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2097 OBT43 9 -1.168775 16.000000 - 10 ob 1 T2097 OB12 10 -1.049975 16.000000 - 11 st 1 T2097 ST3 11 2.100000 28.090000 - 12 st 1 T2097 ST1 12 2.100000 28.090000 - 13 st 1 T2097 ST2 13 2.100000 28.090000 - 14 at 1 T2097 AT4 14 1.575000 26.980000 - 15 ob 1 T2097 OB77 15 -1.049975 16.000000 - 16 ob 1 T2097 OB55 16 -1.049975 16.000000 - 17 obts 1 T2097 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2097 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2097 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2097 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2097 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2097 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2097 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2097 OBT56 24 -1.168775 16.000000 - 25 st 1 T2097 ST7 25 2.100000 28.090000 - 26 st 1 T2097 ST5 26 2.100000 28.090000 - 27 fet 1 T2097 FET6 27 1.575000 55.850000 - 28 at 1 T2097 AT8 28 1.575000 26.980000 - 29 ho 1 T2097 HO1 29 0.425000 1.008000 - 30 ho 1 T2097 HO2 30 0.425000 1.008000 - 31 ho 1 T2097 HO4 31 0.425000 1.008000 - 32 ho 1 T2097 HO3 32 0.425000 1.008000 - 33 oh 1 T2097 OH1 33 -0.949975 16.000000 - 34 oh 1 T2097 OH2 34 -0.949975 16.000000 - 35 oh 1 T2097 OH4 35 -0.949975 16.000000 - 36 oh 1 T2097 OH3 36 -0.949975 16.000000 - 37 feo 1 T2097 FEO4 37 1.575000 55.850000 - 38 feo 1 T2097 FEO2 38 1.575000 55.850000 - 39 feo 1 T2097 FEO1 39 1.575000 55.850000 - 40 feo 1 T2097 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2098.gro b/package/ClayCode/data/data/UCS/TD21/T2098.gro deleted file mode 100644 index f57b4cd4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2098.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2098 - 40 - 1T2098 OB33 1 0.049 0.285 0.590 - 1T2098 OB11 2 0.312 0.742 0.590 - 1T2098 OB22 3 0.049 0.629 0.590 - 1T2098OBT44 4 0.312 0.172 0.590 - 1T2098 OB23 5 0.009 0.457 0.796 - 1T2098OBT41 6 0.272 0.000 0.796 - 1T2098 OB21 7 -0.127 0.686 0.814 - 1T2098OBT34 8 0.137 0.229 0.814 - 1T2098OBT43 9 0.401 0.229 0.814 - 1T2098 OB12 10 0.137 0.686 0.814 - 1T2098 ST3 11 0.017 0.301 0.753 - 1T2098 ST1 12 0.281 0.758 0.753 - 1T2098 ST2 13 0.017 0.613 0.753 - 1T2098 AT4 14 0.281 0.156 0.753 - 1T2098 OB77 15 0.292 0.285 0.370 - 1T2098 OB55 16 0.029 0.742 0.370 - 1T2098 OB66 17 0.292 0.629 0.370 - 1T2098OBT88 18 0.029 0.172 0.370 - 1T2098 OB67 19 0.333 0.457 0.164 - 1T2098OBT85 20 0.069 0.000 0.164 - 1T2098 OB65 21 0.468 0.686 0.146 - 1T2098OBT78 22 0.204 0.229 0.146 - 1T2098OBT87 23 -0.060 0.229 0.146 - 1T2098 OB56 24 0.204 0.686 0.146 - 1T2098 ST7 25 0.324 0.301 0.207 - 1T2098 ST5 26 0.060 0.758 0.207 - 1T2098 ST6 27 0.324 0.613 0.207 - 1T2098 AT8 28 0.060 0.156 0.207 - 1T2098 HO1 29 0.183 0.000 0.583 - 1T2098 HO2 30 0.447 0.457 0.583 - 1T2098 HO4 31 0.158 0.000 0.377 - 1T2098 HO3 32 0.422 0.457 0.377 - 1T2098 OH1 33 0.084 0.000 0.583 - 1T2098 OH2 34 0.348 0.457 0.583 - 1T2098 OH4 35 0.257 0.000 0.377 - 1T2098 OH3 36 0.521 0.457 0.377 - 1T2098 AO4 37 0.171 0.152 0.480 - 1T2098 FEO2 38 0.434 0.609 0.480 - 1T2098 FEO1 39 0.171 0.762 0.480 - 1T2098 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2098.itp b/package/ClayCode/data/data/UCS/TD21/T2098.itp deleted file mode 100644 index 122420c2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2098.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2098 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2098 OB33 1 -1.049983 16.000000 - 2 ob 1 T2098 OB11 2 -1.049983 16.000000 - 3 ob 1 T2098 OB22 3 -1.049983 16.000000 - 4 obts 1 T2098 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2098 OB23 5 -1.049983 16.000000 - 6 obts 1 T2098 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2098 OB21 7 -1.049983 16.000000 - 8 obts 1 T2098 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2098 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2098 OB12 10 -1.049983 16.000000 - 11 st 1 T2098 ST3 11 2.100000 28.090000 - 12 st 1 T2098 ST1 12 2.100000 28.090000 - 13 st 1 T2098 ST2 13 2.100000 28.090000 - 14 at 1 T2098 AT4 14 1.575000 26.980000 - 15 ob 1 T2098 OB77 15 -1.049983 16.000000 - 16 ob 1 T2098 OB55 16 -1.049983 16.000000 - 17 ob 1 T2098 OB66 17 -1.049983 16.000000 - 18 obts 1 T2098 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2098 OB67 19 -1.049983 16.000000 - 20 obts 1 T2098 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2098 OB65 21 -1.049983 16.000000 - 22 obts 1 T2098 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2098 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2098 OB56 24 -1.049983 16.000000 - 25 st 1 T2098 ST7 25 2.100000 28.090000 - 26 st 1 T2098 ST5 26 2.100000 28.090000 - 27 st 1 T2098 ST6 27 2.100000 28.090000 - 28 at 1 T2098 AT8 28 1.575000 26.980000 - 29 ho 1 T2098 HO1 29 0.425000 1.008000 - 30 ho 1 T2098 HO2 30 0.425000 1.008000 - 31 ho 1 T2098 HO4 31 0.425000 1.008000 - 32 ho 1 T2098 HO3 32 0.425000 1.008000 - 33 oh 1 T2098 OH1 33 -0.949985 16.000000 - 34 oh 1 T2098 OH2 34 -0.949985 16.000000 - 35 oh 1 T2098 OH4 35 -0.949985 16.000000 - 36 oh 1 T2098 OH3 36 -0.949985 16.000000 - 37 ao 1 T2098 AO4 37 1.575000 26.980000 - 38 feo 1 T2098 FEO2 38 1.575000 55.850000 - 39 feo 1 T2098 FEO1 39 1.575000 55.850000 - 40 feo 1 T2098 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2099.gro b/package/ClayCode/data/data/UCS/TD21/T2099.gro deleted file mode 100644 index 352bf4ec..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2099.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2099 - 40 - 1T2099OBO33 1 0.049 0.285 0.590 - 1T2099 OB11 2 0.312 0.742 0.590 - 1T2099 OB22 3 0.049 0.629 0.590 - 1T2099OBT44 4 0.312 0.172 0.590 - 1T2099 OB23 5 0.009 0.457 0.796 - 1T2099OBT41 6 0.272 0.000 0.796 - 1T2099 OB21 7 -0.127 0.686 0.814 - 1T2099OBT34 8 0.137 0.229 0.814 - 1T2099OBT43 9 0.401 0.229 0.814 - 1T2099 OB12 10 0.137 0.686 0.814 - 1T2099 ST3 11 0.017 0.301 0.753 - 1T2099 ST1 12 0.281 0.758 0.753 - 1T2099 ST2 13 0.017 0.613 0.753 - 1T2099 AT4 14 0.281 0.156 0.753 - 1T2099OBO77 15 0.292 0.285 0.370 - 1T2099 OB55 16 0.029 0.742 0.370 - 1T2099 OB66 17 0.292 0.629 0.370 - 1T2099OBT88 18 0.029 0.172 0.370 - 1T2099 OB67 19 0.333 0.457 0.164 - 1T2099OBT85 20 0.069 0.000 0.164 - 1T2099 OB65 21 0.468 0.686 0.146 - 1T2099OBT78 22 0.204 0.229 0.146 - 1T2099OBT87 23 -0.060 0.229 0.146 - 1T2099 OB56 24 0.204 0.686 0.146 - 1T2099 ST7 25 0.324 0.301 0.207 - 1T2099 ST5 26 0.060 0.758 0.207 - 1T2099 ST6 27 0.324 0.613 0.207 - 1T2099 AT8 28 0.060 0.156 0.207 - 1T2099 HO1 29 0.183 0.000 0.583 - 1T2099 HO2 30 0.447 0.457 0.583 - 1T2099 HO4 31 0.158 0.000 0.377 - 1T2099 HO3 32 0.422 0.457 0.377 - 1T2099 OHS1 33 0.084 0.000 0.583 - 1T2099 OH2 34 0.348 0.457 0.583 - 1T2099 OHS4 35 0.257 0.000 0.377 - 1T2099 OH3 36 0.521 0.457 0.377 - 1T2099 FE24 37 0.171 0.152 0.480 - 1T2099 FEO2 38 0.434 0.609 0.480 - 1T2099 FEO1 39 0.171 0.762 0.480 - 1T2099 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2099.itp b/package/ClayCode/data/data/UCS/TD21/T2099.itp deleted file mode 100644 index 27b7a1f8..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2099.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2099 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2099 OBO33 1 -1.191692 16.000000 - 2 ob 1 T2099 OB11 2 -1.060892 16.000000 - 3 ob 1 T2099 OB22 3 -1.060892 16.000000 - 4 obts 1 T2099 OBT44 4 -1.179692 16.000000 - 5 ob 1 T2099 OB23 5 -1.060892 16.000000 - 6 obts 1 T2099 OBT41 6 -1.179692 16.000000 - 7 ob 1 T2099 OB21 7 -1.060892 16.000000 - 8 obts 1 T2099 OBT34 8 -1.179692 16.000000 - 9 obts 1 T2099 OBT43 9 -1.179692 16.000000 - 10 ob 1 T2099 OB12 10 -1.060892 16.000000 - 11 st 1 T2099 ST3 11 2.100000 28.090000 - 12 st 1 T2099 ST1 12 2.100000 28.090000 - 13 st 1 T2099 ST2 13 2.100000 28.090000 - 14 at 1 T2099 AT4 14 1.575000 26.980000 - 15 obos 1 T2099 OBO77 15 -1.191692 16.000000 - 16 ob 1 T2099 OB55 16 -1.060892 16.000000 - 17 ob 1 T2099 OB66 17 -1.060892 16.000000 - 18 obts 1 T2099 OBT88 18 -1.179692 16.000000 - 19 ob 1 T2099 OB67 19 -1.060892 16.000000 - 20 obts 1 T2099 OBT85 20 -1.179692 16.000000 - 21 ob 1 T2099 OB65 21 -1.060892 16.000000 - 22 obts 1 T2099 OBT78 22 -1.179692 16.000000 - 23 obts 1 T2099 OBT87 23 -1.179692 16.000000 - 24 ob 1 T2099 OB56 24 -1.060892 16.000000 - 25 st 1 T2099 ST7 25 2.100000 28.090000 - 26 st 1 T2099 ST5 26 2.100000 28.090000 - 27 st 1 T2099 ST6 27 2.100000 28.090000 - 28 at 1 T2099 AT8 28 1.575000 26.980000 - 29 ho 1 T2099 HO1 29 0.425000 1.008000 - 30 ho 1 T2099 HO2 30 0.425000 1.008000 - 31 ho 1 T2099 HO4 31 0.425000 1.008000 - 32 ho 1 T2099 HO3 32 0.425000 1.008000 - 33 ohs 1 T2099 OHS1 33 -1.091690 16.000000 - 34 oh 1 T2099 OH2 34 -0.960890 16.000000 - 35 ohs 1 T2099 OHS4 35 -1.091690 16.000000 - 36 oh 1 T2099 OH3 36 -0.960890 16.000000 - 37 fe2 1 T2099 FE24 37 1.360000 55.850000 - 38 feo 1 T2099 FEO2 38 1.575000 55.850000 - 39 feo 1 T2099 FEO1 39 1.575000 55.850000 - 40 feo 1 T2099 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2100.gro b/package/ClayCode/data/data/UCS/TD21/T2100.gro deleted file mode 100644 index 6d4137e2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2100.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2100 - 40 - 1T2100OBO33 1 0.049 0.285 0.590 - 1T2100 OB11 2 0.312 0.742 0.590 - 1T2100 OB22 3 0.049 0.629 0.590 - 1T2100OBT44 4 0.312 0.172 0.590 - 1T2100 OB23 5 0.009 0.457 0.796 - 1T2100OBT41 6 0.272 0.000 0.796 - 1T2100 OB21 7 -0.127 0.686 0.814 - 1T2100OBT34 8 0.137 0.229 0.814 - 1T2100OBT43 9 0.401 0.229 0.814 - 1T2100 OB12 10 0.137 0.686 0.814 - 1T2100 ST3 11 0.017 0.301 0.753 - 1T2100 ST1 12 0.281 0.758 0.753 - 1T2100 ST2 13 0.017 0.613 0.753 - 1T2100 AT4 14 0.281 0.156 0.753 - 1T2100OBO77 15 0.292 0.285 0.370 - 1T2100 OB55 16 0.029 0.742 0.370 - 1T2100 OB66 17 0.292 0.629 0.370 - 1T2100OBT88 18 0.029 0.172 0.370 - 1T2100 OB67 19 0.333 0.457 0.164 - 1T2100OBT85 20 0.069 0.000 0.164 - 1T2100 OB65 21 0.468 0.686 0.146 - 1T2100OBT78 22 0.204 0.229 0.146 - 1T2100OBT87 23 -0.060 0.229 0.146 - 1T2100 OB56 24 0.204 0.686 0.146 - 1T2100 ST7 25 0.324 0.301 0.207 - 1T2100 ST5 26 0.060 0.758 0.207 - 1T2100 ST6 27 0.324 0.613 0.207 - 1T2100 AT8 28 0.060 0.156 0.207 - 1T2100 HO1 29 0.183 0.000 0.583 - 1T2100 HO2 30 0.447 0.457 0.583 - 1T2100 HO4 31 0.158 0.000 0.377 - 1T2100 HO3 32 0.422 0.457 0.377 - 1T2100 OHS1 33 0.084 0.000 0.583 - 1T2100 OH2 34 0.348 0.457 0.583 - 1T2100 OHS4 35 0.257 0.000 0.377 - 1T2100 OH3 36 0.521 0.457 0.377 - 1T2100 MGO4 37 0.171 0.152 0.480 - 1T2100 FEO2 38 0.434 0.609 0.480 - 1T2100 FEO1 39 0.171 0.762 0.480 - 1T2100 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2100.itp b/package/ClayCode/data/data/UCS/TD21/T2100.itp deleted file mode 100644 index f8bef458..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2100.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2100 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2100 OBO33 1 -1.191692 16.000000 - 2 ob 1 T2100 OB11 2 -1.060892 16.000000 - 3 ob 1 T2100 OB22 3 -1.060892 16.000000 - 4 obts 1 T2100 OBT44 4 -1.179692 16.000000 - 5 ob 1 T2100 OB23 5 -1.060892 16.000000 - 6 obts 1 T2100 OBT41 6 -1.179692 16.000000 - 7 ob 1 T2100 OB21 7 -1.060892 16.000000 - 8 obts 1 T2100 OBT34 8 -1.179692 16.000000 - 9 obts 1 T2100 OBT43 9 -1.179692 16.000000 - 10 ob 1 T2100 OB12 10 -1.060892 16.000000 - 11 st 1 T2100 ST3 11 2.100000 28.090000 - 12 st 1 T2100 ST1 12 2.100000 28.090000 - 13 st 1 T2100 ST2 13 2.100000 28.090000 - 14 at 1 T2100 AT4 14 1.575000 26.980000 - 15 obos 1 T2100 OBO77 15 -1.191692 16.000000 - 16 ob 1 T2100 OB55 16 -1.060892 16.000000 - 17 ob 1 T2100 OB66 17 -1.060892 16.000000 - 18 obts 1 T2100 OBT88 18 -1.179692 16.000000 - 19 ob 1 T2100 OB67 19 -1.060892 16.000000 - 20 obts 1 T2100 OBT85 20 -1.179692 16.000000 - 21 ob 1 T2100 OB65 21 -1.060892 16.000000 - 22 obts 1 T2100 OBT78 22 -1.179692 16.000000 - 23 obts 1 T2100 OBT87 23 -1.179692 16.000000 - 24 ob 1 T2100 OB56 24 -1.060892 16.000000 - 25 st 1 T2100 ST7 25 2.100000 28.090000 - 26 st 1 T2100 ST5 26 2.100000 28.090000 - 27 st 1 T2100 ST6 27 2.100000 28.090000 - 28 at 1 T2100 AT8 28 1.575000 26.980000 - 29 ho 1 T2100 HO1 29 0.425000 1.008000 - 30 ho 1 T2100 HO2 30 0.425000 1.008000 - 31 ho 1 T2100 HO4 31 0.425000 1.008000 - 32 ho 1 T2100 HO3 32 0.425000 1.008000 - 33 ohs 1 T2100 OHS1 33 -1.091690 16.000000 - 34 oh 1 T2100 OH2 34 -0.960890 16.000000 - 35 ohs 1 T2100 OHS4 35 -1.091690 16.000000 - 36 oh 1 T2100 OH3 36 -0.960890 16.000000 - 37 mgo 1 T2100 MGO4 37 1.360000 24.310000 - 38 feo 1 T2100 FEO2 38 1.575000 55.850000 - 39 feo 1 T2100 FEO1 39 1.575000 55.850000 - 40 feo 1 T2100 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2101.gro b/package/ClayCode/data/data/UCS/TD21/T2101.gro deleted file mode 100644 index 005ca831..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2101.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2101 - 40 - 1T2101 OB33 1 0.049 0.285 0.590 - 1T2101 OB11 2 0.312 0.742 0.590 - 1T2101OBT22 3 0.049 0.629 0.590 - 1T2101OBT44 4 0.312 0.172 0.590 - 1T2101OBT23 5 0.009 0.457 0.796 - 1T2101OBT41 6 0.272 0.000 0.796 - 1T2101OBT21 7 -0.127 0.686 0.814 - 1T2101OBT34 8 0.137 0.229 0.814 - 1T2101OBT43 9 0.401 0.229 0.814 - 1T2101OBT12 10 0.137 0.686 0.814 - 1T2101 ST3 11 0.017 0.301 0.753 - 1T2101 ST1 12 0.281 0.758 0.753 - 1T2101 FET2 13 0.017 0.613 0.753 - 1T2101 AT4 14 0.281 0.156 0.753 - 1T2101 OB77 15 0.292 0.285 0.370 - 1T2101 OB55 16 0.029 0.742 0.370 - 1T2101OBT66 17 0.292 0.629 0.370 - 1T2101 OB88 18 0.029 0.172 0.370 - 1T2101OBT67 19 0.333 0.457 0.164 - 1T2101 OB85 20 0.069 0.000 0.164 - 1T2101OBT65 21 0.468 0.686 0.146 - 1T2101 OB78 22 0.204 0.229 0.146 - 1T2101 OB87 23 -0.060 0.229 0.146 - 1T2101OBT56 24 0.204 0.686 0.146 - 1T2101 ST7 25 0.324 0.301 0.207 - 1T2101 ST5 26 0.060 0.758 0.207 - 1T2101 FET6 27 0.324 0.613 0.207 - 1T2101 ST8 28 0.060 0.156 0.207 - 1T2101 HO1 29 0.183 0.000 0.583 - 1T2101 HO2 30 0.447 0.457 0.583 - 1T2101 HO4 31 0.158 0.000 0.377 - 1T2101 HO3 32 0.422 0.457 0.377 - 1T2101 OH1 33 0.084 0.000 0.583 - 1T2101 OH2 34 0.348 0.457 0.583 - 1T2101 OH4 35 0.257 0.000 0.377 - 1T2101 OH3 36 0.521 0.457 0.377 - 1T2101 FEO4 37 0.171 0.152 0.480 - 1T2101 FEO2 38 0.434 0.609 0.480 - 1T2101 FEO1 39 0.171 0.762 0.480 - 1T2101 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2101.itp b/package/ClayCode/data/data/UCS/TD21/T2101.itp deleted file mode 100644 index 8e9f0456..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2101.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2101 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2101 OB33 1 -1.049975 16.000000 - 2 ob 1 T2101 OB11 2 -1.049975 16.000000 - 3 obts 1 T2101 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2101 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2101 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2101 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2101 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2101 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2101 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2101 OBT12 10 -1.168775 16.000000 - 11 st 1 T2101 ST3 11 2.100000 28.090000 - 12 st 1 T2101 ST1 12 2.100000 28.090000 - 13 fet 1 T2101 FET2 13 1.575000 55.850000 - 14 at 1 T2101 AT4 14 1.575000 26.980000 - 15 ob 1 T2101 OB77 15 -1.049975 16.000000 - 16 ob 1 T2101 OB55 16 -1.049975 16.000000 - 17 obts 1 T2101 OBT66 17 -1.168775 16.000000 - 18 ob 1 T2101 OB88 18 -1.049975 16.000000 - 19 obts 1 T2101 OBT67 19 -1.168775 16.000000 - 20 ob 1 T2101 OB85 20 -1.049975 16.000000 - 21 obts 1 T2101 OBT65 21 -1.168775 16.000000 - 22 ob 1 T2101 OB78 22 -1.049975 16.000000 - 23 ob 1 T2101 OB87 23 -1.049975 16.000000 - 24 obts 1 T2101 OBT56 24 -1.168775 16.000000 - 25 st 1 T2101 ST7 25 2.100000 28.090000 - 26 st 1 T2101 ST5 26 2.100000 28.090000 - 27 fet 1 T2101 FET6 27 1.575000 55.850000 - 28 st 1 T2101 ST8 28 2.100000 28.090000 - 29 ho 1 T2101 HO1 29 0.425000 1.008000 - 30 ho 1 T2101 HO2 30 0.425000 1.008000 - 31 ho 1 T2101 HO4 31 0.425000 1.008000 - 32 ho 1 T2101 HO3 32 0.425000 1.008000 - 33 oh 1 T2101 OH1 33 -0.949975 16.000000 - 34 oh 1 T2101 OH2 34 -0.949975 16.000000 - 35 oh 1 T2101 OH4 35 -0.949975 16.000000 - 36 oh 1 T2101 OH3 36 -0.949975 16.000000 - 37 feo 1 T2101 FEO4 37 1.575000 55.850000 - 38 feo 1 T2101 FEO2 38 1.575000 55.850000 - 39 feo 1 T2101 FEO1 39 1.575000 55.850000 - 40 feo 1 T2101 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2102.gro b/package/ClayCode/data/data/UCS/TD21/T2102.gro deleted file mode 100644 index 7de82b5a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2102.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2102 - 40 - 1T2102 OB33 1 0.049 0.285 0.590 - 1T2102 OB11 2 0.312 0.742 0.590 - 1T2102OBT22 3 0.049 0.629 0.590 - 1T2102OBT44 4 0.312 0.172 0.590 - 1T2102OBT23 5 0.009 0.457 0.796 - 1T2102OBT41 6 0.272 0.000 0.796 - 1T2102OBT21 7 -0.127 0.686 0.814 - 1T2102OBT34 8 0.137 0.229 0.814 - 1T2102OBT43 9 0.401 0.229 0.814 - 1T2102OBT12 10 0.137 0.686 0.814 - 1T2102 ST3 11 0.017 0.301 0.753 - 1T2102 ST1 12 0.281 0.758 0.753 - 1T2102 FET2 13 0.017 0.613 0.753 - 1T2102 AT4 14 0.281 0.156 0.753 - 1T2102 OB77 15 0.292 0.285 0.370 - 1T2102 OB55 16 0.029 0.742 0.370 - 1T2102 OB66 17 0.292 0.629 0.370 - 1T2102OBT88 18 0.029 0.172 0.370 - 1T2102 OB67 19 0.333 0.457 0.164 - 1T2102OBT85 20 0.069 0.000 0.164 - 1T2102 OB65 21 0.468 0.686 0.146 - 1T2102OBT78 22 0.204 0.229 0.146 - 1T2102OBT87 23 -0.060 0.229 0.146 - 1T2102 OB56 24 0.204 0.686 0.146 - 1T2102 ST7 25 0.324 0.301 0.207 - 1T2102 ST5 26 0.060 0.758 0.207 - 1T2102 ST6 27 0.324 0.613 0.207 - 1T2102 FET8 28 0.060 0.156 0.207 - 1T2102 HO1 29 0.183 0.000 0.583 - 1T2102 HO2 30 0.447 0.457 0.583 - 1T2102 HO4 31 0.158 0.000 0.377 - 1T2102 HO3 32 0.422 0.457 0.377 - 1T2102 OH1 33 0.084 0.000 0.583 - 1T2102 OH2 34 0.348 0.457 0.583 - 1T2102 OH4 35 0.257 0.000 0.377 - 1T2102 OH3 36 0.521 0.457 0.377 - 1T2102 FEO4 37 0.171 0.152 0.480 - 1T2102 FEO2 38 0.434 0.609 0.480 - 1T2102 FEO1 39 0.171 0.762 0.480 - 1T2102 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2102.itp b/package/ClayCode/data/data/UCS/TD21/T2102.itp deleted file mode 100644 index ee8b9861..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2102.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2102 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2102 OB33 1 -1.049975 16.000000 - 2 ob 1 T2102 OB11 2 -1.049975 16.000000 - 3 obts 1 T2102 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2102 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2102 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2102 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2102 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2102 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2102 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2102 OBT12 10 -1.168775 16.000000 - 11 st 1 T2102 ST3 11 2.100000 28.090000 - 12 st 1 T2102 ST1 12 2.100000 28.090000 - 13 fet 1 T2102 FET2 13 1.575000 55.850000 - 14 at 1 T2102 AT4 14 1.575000 26.980000 - 15 ob 1 T2102 OB77 15 -1.049975 16.000000 - 16 ob 1 T2102 OB55 16 -1.049975 16.000000 - 17 ob 1 T2102 OB66 17 -1.049975 16.000000 - 18 obts 1 T2102 OBT88 18 -1.168775 16.000000 - 19 ob 1 T2102 OB67 19 -1.049975 16.000000 - 20 obts 1 T2102 OBT85 20 -1.168775 16.000000 - 21 ob 1 T2102 OB65 21 -1.049975 16.000000 - 22 obts 1 T2102 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2102 OBT87 23 -1.168775 16.000000 - 24 ob 1 T2102 OB56 24 -1.049975 16.000000 - 25 st 1 T2102 ST7 25 2.100000 28.090000 - 26 st 1 T2102 ST5 26 2.100000 28.090000 - 27 st 1 T2102 ST6 27 2.100000 28.090000 - 28 fet 1 T2102 FET8 28 1.575000 55.850000 - 29 ho 1 T2102 HO1 29 0.425000 1.008000 - 30 ho 1 T2102 HO2 30 0.425000 1.008000 - 31 ho 1 T2102 HO4 31 0.425000 1.008000 - 32 ho 1 T2102 HO3 32 0.425000 1.008000 - 33 oh 1 T2102 OH1 33 -0.949975 16.000000 - 34 oh 1 T2102 OH2 34 -0.949975 16.000000 - 35 oh 1 T2102 OH4 35 -0.949975 16.000000 - 36 oh 1 T2102 OH3 36 -0.949975 16.000000 - 37 feo 1 T2102 FEO4 37 1.575000 55.850000 - 38 feo 1 T2102 FEO2 38 1.575000 55.850000 - 39 feo 1 T2102 FEO1 39 1.575000 55.850000 - 40 feo 1 T2102 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2103.gro b/package/ClayCode/data/data/UCS/TD21/T2103.gro deleted file mode 100644 index 20ff1d85..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2103.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2103 - 40 - 1T2103 OB33 1 0.049 0.285 0.590 - 1T2103 OB11 2 0.312 0.742 0.590 - 1T2103OBT22 3 0.049 0.629 0.590 - 1T2103OBT44 4 0.312 0.172 0.590 - 1T2103OBT23 5 0.009 0.457 0.796 - 1T2103OBT41 6 0.272 0.000 0.796 - 1T2103OBT21 7 -0.127 0.686 0.814 - 1T2103OBT34 8 0.137 0.229 0.814 - 1T2103OBT43 9 0.401 0.229 0.814 - 1T2103OBT12 10 0.137 0.686 0.814 - 1T2103 ST3 11 0.017 0.301 0.753 - 1T2103 ST1 12 0.281 0.758 0.753 - 1T2103 FET2 13 0.017 0.613 0.753 - 1T2103 AT4 14 0.281 0.156 0.753 - 1T2103 OB77 15 0.292 0.285 0.370 - 1T2103 OB55 16 0.029 0.742 0.370 - 1T2103 OB66 17 0.292 0.629 0.370 - 1T2103 OB88 18 0.029 0.172 0.370 - 1T2103 OB67 19 0.333 0.457 0.164 - 1T2103 OB85 20 0.069 0.000 0.164 - 1T2103 OB65 21 0.468 0.686 0.146 - 1T2103 OB78 22 0.204 0.229 0.146 - 1T2103 OB87 23 -0.060 0.229 0.146 - 1T2103 OB56 24 0.204 0.686 0.146 - 1T2103 ST7 25 0.324 0.301 0.207 - 1T2103 ST5 26 0.060 0.758 0.207 - 1T2103 ST6 27 0.324 0.613 0.207 - 1T2103 ST8 28 0.060 0.156 0.207 - 1T2103 HO1 29 0.183 0.000 0.583 - 1T2103 HO2 30 0.447 0.457 0.583 - 1T2103 HO4 31 0.158 0.000 0.377 - 1T2103 HO3 32 0.422 0.457 0.377 - 1T2103 OH1 33 0.084 0.000 0.583 - 1T2103 OH2 34 0.348 0.457 0.583 - 1T2103 OH4 35 0.257 0.000 0.377 - 1T2103 OH3 36 0.521 0.457 0.377 - 1T2103 AO4 37 0.171 0.152 0.480 - 1T2103 FEO2 38 0.434 0.609 0.480 - 1T2103 FEO1 39 0.171 0.762 0.480 - 1T2103 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2103.itp b/package/ClayCode/data/data/UCS/TD21/T2103.itp deleted file mode 100644 index 997b5182..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2103.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2103 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2103 OB33 1 -1.049983 16.000000 - 2 ob 1 T2103 OB11 2 -1.049983 16.000000 - 3 obts 1 T2103 OBT22 3 -1.168783 16.000000 - 4 obts 1 T2103 OBT44 4 -1.168783 16.000000 - 5 obts 1 T2103 OBT23 5 -1.168783 16.000000 - 6 obts 1 T2103 OBT41 6 -1.168783 16.000000 - 7 obts 1 T2103 OBT21 7 -1.168783 16.000000 - 8 obts 1 T2103 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2103 OBT43 9 -1.168783 16.000000 - 10 obts 1 T2103 OBT12 10 -1.168783 16.000000 - 11 st 1 T2103 ST3 11 2.100000 28.090000 - 12 st 1 T2103 ST1 12 2.100000 28.090000 - 13 fet 1 T2103 FET2 13 1.575000 55.850000 - 14 at 1 T2103 AT4 14 1.575000 26.980000 - 15 ob 1 T2103 OB77 15 -1.049983 16.000000 - 16 ob 1 T2103 OB55 16 -1.049983 16.000000 - 17 ob 1 T2103 OB66 17 -1.049983 16.000000 - 18 ob 1 T2103 OB88 18 -1.049983 16.000000 - 19 ob 1 T2103 OB67 19 -1.049983 16.000000 - 20 ob 1 T2103 OB85 20 -1.049983 16.000000 - 21 ob 1 T2103 OB65 21 -1.049983 16.000000 - 22 ob 1 T2103 OB78 22 -1.049983 16.000000 - 23 ob 1 T2103 OB87 23 -1.049983 16.000000 - 24 ob 1 T2103 OB56 24 -1.049983 16.000000 - 25 st 1 T2103 ST7 25 2.100000 28.090000 - 26 st 1 T2103 ST5 26 2.100000 28.090000 - 27 st 1 T2103 ST6 27 2.100000 28.090000 - 28 st 1 T2103 ST8 28 2.100000 28.090000 - 29 ho 1 T2103 HO1 29 0.425000 1.008000 - 30 ho 1 T2103 HO2 30 0.425000 1.008000 - 31 ho 1 T2103 HO4 31 0.425000 1.008000 - 32 ho 1 T2103 HO3 32 0.425000 1.008000 - 33 oh 1 T2103 OH1 33 -0.949985 16.000000 - 34 oh 1 T2103 OH2 34 -0.949985 16.000000 - 35 oh 1 T2103 OH4 35 -0.949985 16.000000 - 36 oh 1 T2103 OH3 36 -0.949985 16.000000 - 37 ao 1 T2103 AO4 37 1.575000 26.980000 - 38 feo 1 T2103 FEO2 38 1.575000 55.850000 - 39 feo 1 T2103 FEO1 39 1.575000 55.850000 - 40 feo 1 T2103 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2104.gro b/package/ClayCode/data/data/UCS/TD21/T2104.gro deleted file mode 100644 index e94e2192..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2104.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2104 - 40 - 1T2104OBO33 1 0.049 0.285 0.590 - 1T2104 OB11 2 0.312 0.742 0.590 - 1T2104OBT22 3 0.049 0.629 0.590 - 1T2104OBT44 4 0.312 0.172 0.590 - 1T2104OBT23 5 0.009 0.457 0.796 - 1T2104OBT41 6 0.272 0.000 0.796 - 1T2104OBT21 7 -0.127 0.686 0.814 - 1T2104OBT34 8 0.137 0.229 0.814 - 1T2104OBT43 9 0.401 0.229 0.814 - 1T2104OBT12 10 0.137 0.686 0.814 - 1T2104 ST3 11 0.017 0.301 0.753 - 1T2104 ST1 12 0.281 0.758 0.753 - 1T2104 FET2 13 0.017 0.613 0.753 - 1T2104 AT4 14 0.281 0.156 0.753 - 1T2104OBO77 15 0.292 0.285 0.370 - 1T2104 OB55 16 0.029 0.742 0.370 - 1T2104 OB66 17 0.292 0.629 0.370 - 1T2104OBO88 18 0.029 0.172 0.370 - 1T2104 OB67 19 0.333 0.457 0.164 - 1T2104 OB85 20 0.069 0.000 0.164 - 1T2104 OB65 21 0.468 0.686 0.146 - 1T2104 OB78 22 0.204 0.229 0.146 - 1T2104 OB87 23 -0.060 0.229 0.146 - 1T2104 OB56 24 0.204 0.686 0.146 - 1T2104 ST7 25 0.324 0.301 0.207 - 1T2104 ST5 26 0.060 0.758 0.207 - 1T2104 ST6 27 0.324 0.613 0.207 - 1T2104 ST8 28 0.060 0.156 0.207 - 1T2104 HO1 29 0.183 0.000 0.583 - 1T2104 HO2 30 0.447 0.457 0.583 - 1T2104 HO4 31 0.158 0.000 0.377 - 1T2104 HO3 32 0.422 0.457 0.377 - 1T2104 OHS1 33 0.084 0.000 0.583 - 1T2104 OH2 34 0.348 0.457 0.583 - 1T2104 OHS4 35 0.257 0.000 0.377 - 1T2104 OH3 36 0.521 0.457 0.377 - 1T2104 FE24 37 0.171 0.152 0.480 - 1T2104 FEO2 38 0.434 0.609 0.480 - 1T2104 FEO1 39 0.171 0.762 0.480 - 1T2104 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2104.itp b/package/ClayCode/data/data/UCS/TD21/T2104.itp deleted file mode 100644 index 1b01fec3..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2104.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2104 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2104 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2104 OB11 2 -1.055442 16.000000 - 3 obts 1 T2104 OBT22 3 -1.174242 16.000000 - 4 obts 1 T2104 OBT44 4 -1.174242 16.000000 - 5 obts 1 T2104 OBT23 5 -1.174242 16.000000 - 6 obts 1 T2104 OBT41 6 -1.174242 16.000000 - 7 obts 1 T2104 OBT21 7 -1.174242 16.000000 - 8 obts 1 T2104 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2104 OBT43 9 -1.174242 16.000000 - 10 obts 1 T2104 OBT12 10 -1.174242 16.000000 - 11 st 1 T2104 ST3 11 2.100000 28.090000 - 12 st 1 T2104 ST1 12 2.100000 28.090000 - 13 fet 1 T2104 FET2 13 1.575000 55.850000 - 14 at 1 T2104 AT4 14 1.575000 26.980000 - 15 obos 1 T2104 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2104 OB55 16 -1.055442 16.000000 - 17 ob 1 T2104 OB66 17 -1.055442 16.000000 - 18 obos 1 T2104 OBO88 18 -1.186242 16.000000 - 19 ob 1 T2104 OB67 19 -1.055442 16.000000 - 20 ob 1 T2104 OB85 20 -1.055442 16.000000 - 21 ob 1 T2104 OB65 21 -1.055442 16.000000 - 22 ob 1 T2104 OB78 22 -1.055442 16.000000 - 23 ob 1 T2104 OB87 23 -1.055442 16.000000 - 24 ob 1 T2104 OB56 24 -1.055442 16.000000 - 25 st 1 T2104 ST7 25 2.100000 28.090000 - 26 st 1 T2104 ST5 26 2.100000 28.090000 - 27 st 1 T2104 ST6 27 2.100000 28.090000 - 28 st 1 T2104 ST8 28 2.100000 28.090000 - 29 ho 1 T2104 HO1 29 0.425000 1.008000 - 30 ho 1 T2104 HO2 30 0.425000 1.008000 - 31 ho 1 T2104 HO4 31 0.425000 1.008000 - 32 ho 1 T2104 HO3 32 0.425000 1.008000 - 33 ohs 1 T2104 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2104 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2104 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2104 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2104 FE24 37 1.360000 55.850000 - 38 feo 1 T2104 FEO2 38 1.575000 55.850000 - 39 feo 1 T2104 FEO1 39 1.575000 55.850000 - 40 feo 1 T2104 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2105.gro b/package/ClayCode/data/data/UCS/TD21/T2105.gro deleted file mode 100644 index 042a57af..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2105.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2105 - 40 - 1T2105OBO33 1 0.049 0.285 0.590 - 1T2105 OB11 2 0.312 0.742 0.590 - 1T2105OBT22 3 0.049 0.629 0.590 - 1T2105OBT44 4 0.312 0.172 0.590 - 1T2105OBT23 5 0.009 0.457 0.796 - 1T2105OBT41 6 0.272 0.000 0.796 - 1T2105OBT21 7 -0.127 0.686 0.814 - 1T2105OBT34 8 0.137 0.229 0.814 - 1T2105OBT43 9 0.401 0.229 0.814 - 1T2105OBT12 10 0.137 0.686 0.814 - 1T2105 ST3 11 0.017 0.301 0.753 - 1T2105 ST1 12 0.281 0.758 0.753 - 1T2105 FET2 13 0.017 0.613 0.753 - 1T2105 AT4 14 0.281 0.156 0.753 - 1T2105OBO77 15 0.292 0.285 0.370 - 1T2105 OB55 16 0.029 0.742 0.370 - 1T2105 OB66 17 0.292 0.629 0.370 - 1T2105OBO88 18 0.029 0.172 0.370 - 1T2105 OB67 19 0.333 0.457 0.164 - 1T2105 OB85 20 0.069 0.000 0.164 - 1T2105 OB65 21 0.468 0.686 0.146 - 1T2105 OB78 22 0.204 0.229 0.146 - 1T2105 OB87 23 -0.060 0.229 0.146 - 1T2105 OB56 24 0.204 0.686 0.146 - 1T2105 ST7 25 0.324 0.301 0.207 - 1T2105 ST5 26 0.060 0.758 0.207 - 1T2105 ST6 27 0.324 0.613 0.207 - 1T2105 ST8 28 0.060 0.156 0.207 - 1T2105 HO1 29 0.183 0.000 0.583 - 1T2105 HO2 30 0.447 0.457 0.583 - 1T2105 HO4 31 0.158 0.000 0.377 - 1T2105 HO3 32 0.422 0.457 0.377 - 1T2105 OHS1 33 0.084 0.000 0.583 - 1T2105 OH2 34 0.348 0.457 0.583 - 1T2105 OHS4 35 0.257 0.000 0.377 - 1T2105 OH3 36 0.521 0.457 0.377 - 1T2105 MGO4 37 0.171 0.152 0.480 - 1T2105 FEO2 38 0.434 0.609 0.480 - 1T2105 FEO1 39 0.171 0.762 0.480 - 1T2105 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2105.itp b/package/ClayCode/data/data/UCS/TD21/T2105.itp deleted file mode 100644 index 4455a790..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2105.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2105 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2105 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2105 OB11 2 -1.055442 16.000000 - 3 obts 1 T2105 OBT22 3 -1.174242 16.000000 - 4 obts 1 T2105 OBT44 4 -1.174242 16.000000 - 5 obts 1 T2105 OBT23 5 -1.174242 16.000000 - 6 obts 1 T2105 OBT41 6 -1.174242 16.000000 - 7 obts 1 T2105 OBT21 7 -1.174242 16.000000 - 8 obts 1 T2105 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2105 OBT43 9 -1.174242 16.000000 - 10 obts 1 T2105 OBT12 10 -1.174242 16.000000 - 11 st 1 T2105 ST3 11 2.100000 28.090000 - 12 st 1 T2105 ST1 12 2.100000 28.090000 - 13 fet 1 T2105 FET2 13 1.575000 55.850000 - 14 at 1 T2105 AT4 14 1.575000 26.980000 - 15 obos 1 T2105 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2105 OB55 16 -1.055442 16.000000 - 17 ob 1 T2105 OB66 17 -1.055442 16.000000 - 18 obos 1 T2105 OBO88 18 -1.186242 16.000000 - 19 ob 1 T2105 OB67 19 -1.055442 16.000000 - 20 ob 1 T2105 OB85 20 -1.055442 16.000000 - 21 ob 1 T2105 OB65 21 -1.055442 16.000000 - 22 ob 1 T2105 OB78 22 -1.055442 16.000000 - 23 ob 1 T2105 OB87 23 -1.055442 16.000000 - 24 ob 1 T2105 OB56 24 -1.055442 16.000000 - 25 st 1 T2105 ST7 25 2.100000 28.090000 - 26 st 1 T2105 ST5 26 2.100000 28.090000 - 27 st 1 T2105 ST6 27 2.100000 28.090000 - 28 st 1 T2105 ST8 28 2.100000 28.090000 - 29 ho 1 T2105 HO1 29 0.425000 1.008000 - 30 ho 1 T2105 HO2 30 0.425000 1.008000 - 31 ho 1 T2105 HO4 31 0.425000 1.008000 - 32 ho 1 T2105 HO3 32 0.425000 1.008000 - 33 ohs 1 T2105 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2105 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2105 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2105 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2105 MGO4 37 1.360000 24.310000 - 38 feo 1 T2105 FEO2 38 1.575000 55.850000 - 39 feo 1 T2105 FEO1 39 1.575000 55.850000 - 40 feo 1 T2105 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2106.gro b/package/ClayCode/data/data/UCS/TD21/T2106.gro deleted file mode 100644 index dea01ab8..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2106.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2106 - 40 - 1T2106 OB33 1 0.049 0.285 0.590 - 1T2106 OB11 2 0.312 0.742 0.590 - 1T2106 OB22 3 0.049 0.629 0.590 - 1T2106OBT44 4 0.312 0.172 0.590 - 1T2106 OB23 5 0.009 0.457 0.796 - 1T2106OBT41 6 0.272 0.000 0.796 - 1T2106 OB21 7 -0.127 0.686 0.814 - 1T2106OBT34 8 0.137 0.229 0.814 - 1T2106OBT43 9 0.401 0.229 0.814 - 1T2106 OB12 10 0.137 0.686 0.814 - 1T2106 ST3 11 0.017 0.301 0.753 - 1T2106 ST1 12 0.281 0.758 0.753 - 1T2106 ST2 13 0.017 0.613 0.753 - 1T2106 AT4 14 0.281 0.156 0.753 - 1T2106 OB77 15 0.292 0.285 0.370 - 1T2106 OB55 16 0.029 0.742 0.370 - 1T2106OBT66 17 0.292 0.629 0.370 - 1T2106OBT88 18 0.029 0.172 0.370 - 1T2106OBT67 19 0.333 0.457 0.164 - 1T2106OBT85 20 0.069 0.000 0.164 - 1T2106OBT65 21 0.468 0.686 0.146 - 1T2106OBT78 22 0.204 0.229 0.146 - 1T2106OBT87 23 -0.060 0.229 0.146 - 1T2106OBT56 24 0.204 0.686 0.146 - 1T2106 ST7 25 0.324 0.301 0.207 - 1T2106 ST5 26 0.060 0.758 0.207 - 1T2106 FET6 27 0.324 0.613 0.207 - 1T2106 FET8 28 0.060 0.156 0.207 - 1T2106 HO1 29 0.183 0.000 0.583 - 1T2106 HO2 30 0.447 0.457 0.583 - 1T2106 HO4 31 0.158 0.000 0.377 - 1T2106 HO3 32 0.422 0.457 0.377 - 1T2106 OH1 33 0.084 0.000 0.583 - 1T2106 OH2 34 0.348 0.457 0.583 - 1T2106 OH4 35 0.257 0.000 0.377 - 1T2106 OH3 36 0.521 0.457 0.377 - 1T2106 FEO4 37 0.171 0.152 0.480 - 1T2106 FEO2 38 0.434 0.609 0.480 - 1T2106 FEO1 39 0.171 0.762 0.480 - 1T2106 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2106.itp b/package/ClayCode/data/data/UCS/TD21/T2106.itp deleted file mode 100644 index 8d27bcde..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2106.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2106 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2106 OB33 1 -1.049975 16.000000 - 2 ob 1 T2106 OB11 2 -1.049975 16.000000 - 3 ob 1 T2106 OB22 3 -1.049975 16.000000 - 4 obts 1 T2106 OBT44 4 -1.168775 16.000000 - 5 ob 1 T2106 OB23 5 -1.049975 16.000000 - 6 obts 1 T2106 OBT41 6 -1.168775 16.000000 - 7 ob 1 T2106 OB21 7 -1.049975 16.000000 - 8 obts 1 T2106 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2106 OBT43 9 -1.168775 16.000000 - 10 ob 1 T2106 OB12 10 -1.049975 16.000000 - 11 st 1 T2106 ST3 11 2.100000 28.090000 - 12 st 1 T2106 ST1 12 2.100000 28.090000 - 13 st 1 T2106 ST2 13 2.100000 28.090000 - 14 at 1 T2106 AT4 14 1.575000 26.980000 - 15 ob 1 T2106 OB77 15 -1.049975 16.000000 - 16 ob 1 T2106 OB55 16 -1.049975 16.000000 - 17 obts 1 T2106 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2106 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2106 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2106 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2106 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2106 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2106 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2106 OBT56 24 -1.168775 16.000000 - 25 st 1 T2106 ST7 25 2.100000 28.090000 - 26 st 1 T2106 ST5 26 2.100000 28.090000 - 27 fet 1 T2106 FET6 27 1.575000 55.850000 - 28 fet 1 T2106 FET8 28 1.575000 55.850000 - 29 ho 1 T2106 HO1 29 0.425000 1.008000 - 30 ho 1 T2106 HO2 30 0.425000 1.008000 - 31 ho 1 T2106 HO4 31 0.425000 1.008000 - 32 ho 1 T2106 HO3 32 0.425000 1.008000 - 33 oh 1 T2106 OH1 33 -0.949975 16.000000 - 34 oh 1 T2106 OH2 34 -0.949975 16.000000 - 35 oh 1 T2106 OH4 35 -0.949975 16.000000 - 36 oh 1 T2106 OH3 36 -0.949975 16.000000 - 37 feo 1 T2106 FEO4 37 1.575000 55.850000 - 38 feo 1 T2106 FEO2 38 1.575000 55.850000 - 39 feo 1 T2106 FEO1 39 1.575000 55.850000 - 40 feo 1 T2106 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2107.gro b/package/ClayCode/data/data/UCS/TD21/T2107.gro deleted file mode 100644 index a67cffcc..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2107.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2107 - 40 - 1T2107 OB33 1 0.049 0.285 0.590 - 1T2107 OB11 2 0.312 0.742 0.590 - 1T2107 OB22 3 0.049 0.629 0.590 - 1T2107OBT44 4 0.312 0.172 0.590 - 1T2107 OB23 5 0.009 0.457 0.796 - 1T2107OBT41 6 0.272 0.000 0.796 - 1T2107 OB21 7 -0.127 0.686 0.814 - 1T2107OBT34 8 0.137 0.229 0.814 - 1T2107OBT43 9 0.401 0.229 0.814 - 1T2107 OB12 10 0.137 0.686 0.814 - 1T2107 ST3 11 0.017 0.301 0.753 - 1T2107 ST1 12 0.281 0.758 0.753 - 1T2107 ST2 13 0.017 0.613 0.753 - 1T2107 AT4 14 0.281 0.156 0.753 - 1T2107 OB77 15 0.292 0.285 0.370 - 1T2107 OB55 16 0.029 0.742 0.370 - 1T2107OBT66 17 0.292 0.629 0.370 - 1T2107 OB88 18 0.029 0.172 0.370 - 1T2107OBT67 19 0.333 0.457 0.164 - 1T2107 OB85 20 0.069 0.000 0.164 - 1T2107OBT65 21 0.468 0.686 0.146 - 1T2107 OB78 22 0.204 0.229 0.146 - 1T2107 OB87 23 -0.060 0.229 0.146 - 1T2107OBT56 24 0.204 0.686 0.146 - 1T2107 ST7 25 0.324 0.301 0.207 - 1T2107 ST5 26 0.060 0.758 0.207 - 1T2107 FET6 27 0.324 0.613 0.207 - 1T2107 ST8 28 0.060 0.156 0.207 - 1T2107 HO1 29 0.183 0.000 0.583 - 1T2107 HO2 30 0.447 0.457 0.583 - 1T2107 HO4 31 0.158 0.000 0.377 - 1T2107 HO3 32 0.422 0.457 0.377 - 1T2107 OH1 33 0.084 0.000 0.583 - 1T2107 OH2 34 0.348 0.457 0.583 - 1T2107 OH4 35 0.257 0.000 0.377 - 1T2107 OH3 36 0.521 0.457 0.377 - 1T2107 AO4 37 0.171 0.152 0.480 - 1T2107 FEO2 38 0.434 0.609 0.480 - 1T2107 FEO1 39 0.171 0.762 0.480 - 1T2107 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2107.itp b/package/ClayCode/data/data/UCS/TD21/T2107.itp deleted file mode 100644 index 9f31bcce..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2107.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2107 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2107 OB33 1 -1.049983 16.000000 - 2 ob 1 T2107 OB11 2 -1.049983 16.000000 - 3 ob 1 T2107 OB22 3 -1.049983 16.000000 - 4 obts 1 T2107 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2107 OB23 5 -1.049983 16.000000 - 6 obts 1 T2107 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2107 OB21 7 -1.049983 16.000000 - 8 obts 1 T2107 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2107 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2107 OB12 10 -1.049983 16.000000 - 11 st 1 T2107 ST3 11 2.100000 28.090000 - 12 st 1 T2107 ST1 12 2.100000 28.090000 - 13 st 1 T2107 ST2 13 2.100000 28.090000 - 14 at 1 T2107 AT4 14 1.575000 26.980000 - 15 ob 1 T2107 OB77 15 -1.049983 16.000000 - 16 ob 1 T2107 OB55 16 -1.049983 16.000000 - 17 obts 1 T2107 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2107 OB88 18 -1.049983 16.000000 - 19 obts 1 T2107 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2107 OB85 20 -1.049983 16.000000 - 21 obts 1 T2107 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2107 OB78 22 -1.049983 16.000000 - 23 ob 1 T2107 OB87 23 -1.049983 16.000000 - 24 obts 1 T2107 OBT56 24 -1.168783 16.000000 - 25 st 1 T2107 ST7 25 2.100000 28.090000 - 26 st 1 T2107 ST5 26 2.100000 28.090000 - 27 fet 1 T2107 FET6 27 1.575000 55.850000 - 28 st 1 T2107 ST8 28 2.100000 28.090000 - 29 ho 1 T2107 HO1 29 0.425000 1.008000 - 30 ho 1 T2107 HO2 30 0.425000 1.008000 - 31 ho 1 T2107 HO4 31 0.425000 1.008000 - 32 ho 1 T2107 HO3 32 0.425000 1.008000 - 33 oh 1 T2107 OH1 33 -0.949985 16.000000 - 34 oh 1 T2107 OH2 34 -0.949985 16.000000 - 35 oh 1 T2107 OH4 35 -0.949985 16.000000 - 36 oh 1 T2107 OH3 36 -0.949985 16.000000 - 37 ao 1 T2107 AO4 37 1.575000 26.980000 - 38 feo 1 T2107 FEO2 38 1.575000 55.850000 - 39 feo 1 T2107 FEO1 39 1.575000 55.850000 - 40 feo 1 T2107 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2108.gro b/package/ClayCode/data/data/UCS/TD21/T2108.gro deleted file mode 100644 index 9b0ef0c6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2108.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2108 - 40 - 1T2108OBO33 1 0.049 0.285 0.590 - 1T2108 OB11 2 0.312 0.742 0.590 - 1T2108 OB22 3 0.049 0.629 0.590 - 1T2108OBT44 4 0.312 0.172 0.590 - 1T2108 OB23 5 0.009 0.457 0.796 - 1T2108OBT41 6 0.272 0.000 0.796 - 1T2108 OB21 7 -0.127 0.686 0.814 - 1T2108OBT34 8 0.137 0.229 0.814 - 1T2108OBT43 9 0.401 0.229 0.814 - 1T2108 OB12 10 0.137 0.686 0.814 - 1T2108 ST3 11 0.017 0.301 0.753 - 1T2108 ST1 12 0.281 0.758 0.753 - 1T2108 ST2 13 0.017 0.613 0.753 - 1T2108 AT4 14 0.281 0.156 0.753 - 1T2108OBO77 15 0.292 0.285 0.370 - 1T2108 OB55 16 0.029 0.742 0.370 - 1T2108OBT66 17 0.292 0.629 0.370 - 1T2108OBO88 18 0.029 0.172 0.370 - 1T2108OBT67 19 0.333 0.457 0.164 - 1T2108 OB85 20 0.069 0.000 0.164 - 1T2108OBT65 21 0.468 0.686 0.146 - 1T2108 OB78 22 0.204 0.229 0.146 - 1T2108 OB87 23 -0.060 0.229 0.146 - 1T2108OBT56 24 0.204 0.686 0.146 - 1T2108 ST7 25 0.324 0.301 0.207 - 1T2108 ST5 26 0.060 0.758 0.207 - 1T2108 FET6 27 0.324 0.613 0.207 - 1T2108 ST8 28 0.060 0.156 0.207 - 1T2108 HO1 29 0.183 0.000 0.583 - 1T2108 HO2 30 0.447 0.457 0.583 - 1T2108 HO4 31 0.158 0.000 0.377 - 1T2108 HO3 32 0.422 0.457 0.377 - 1T2108 OHS1 33 0.084 0.000 0.583 - 1T2108 OH2 34 0.348 0.457 0.583 - 1T2108 OHS4 35 0.257 0.000 0.377 - 1T2108 OH3 36 0.521 0.457 0.377 - 1T2108 FE24 37 0.171 0.152 0.480 - 1T2108 FEO2 38 0.434 0.609 0.480 - 1T2108 FEO1 39 0.171 0.762 0.480 - 1T2108 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2108.itp b/package/ClayCode/data/data/UCS/TD21/T2108.itp deleted file mode 100644 index 2c1ddb07..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2108.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2108 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2108 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2108 OB11 2 -1.055442 16.000000 - 3 ob 1 T2108 OB22 3 -1.055442 16.000000 - 4 obts 1 T2108 OBT44 4 -1.174242 16.000000 - 5 ob 1 T2108 OB23 5 -1.055442 16.000000 - 6 obts 1 T2108 OBT41 6 -1.174242 16.000000 - 7 ob 1 T2108 OB21 7 -1.055442 16.000000 - 8 obts 1 T2108 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2108 OBT43 9 -1.174242 16.000000 - 10 ob 1 T2108 OB12 10 -1.055442 16.000000 - 11 st 1 T2108 ST3 11 2.100000 28.090000 - 12 st 1 T2108 ST1 12 2.100000 28.090000 - 13 st 1 T2108 ST2 13 2.100000 28.090000 - 14 at 1 T2108 AT4 14 1.575000 26.980000 - 15 obos 1 T2108 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2108 OB55 16 -1.055442 16.000000 - 17 obts 1 T2108 OBT66 17 -1.174242 16.000000 - 18 obos 1 T2108 OBO88 18 -1.186242 16.000000 - 19 obts 1 T2108 OBT67 19 -1.174242 16.000000 - 20 ob 1 T2108 OB85 20 -1.055442 16.000000 - 21 obts 1 T2108 OBT65 21 -1.174242 16.000000 - 22 ob 1 T2108 OB78 22 -1.055442 16.000000 - 23 ob 1 T2108 OB87 23 -1.055442 16.000000 - 24 obts 1 T2108 OBT56 24 -1.174242 16.000000 - 25 st 1 T2108 ST7 25 2.100000 28.090000 - 26 st 1 T2108 ST5 26 2.100000 28.090000 - 27 fet 1 T2108 FET6 27 1.575000 55.850000 - 28 st 1 T2108 ST8 28 2.100000 28.090000 - 29 ho 1 T2108 HO1 29 0.425000 1.008000 - 30 ho 1 T2108 HO2 30 0.425000 1.008000 - 31 ho 1 T2108 HO4 31 0.425000 1.008000 - 32 ho 1 T2108 HO3 32 0.425000 1.008000 - 33 ohs 1 T2108 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2108 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2108 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2108 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2108 FE24 37 1.360000 55.850000 - 38 feo 1 T2108 FEO2 38 1.575000 55.850000 - 39 feo 1 T2108 FEO1 39 1.575000 55.850000 - 40 feo 1 T2108 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2109.gro b/package/ClayCode/data/data/UCS/TD21/T2109.gro deleted file mode 100644 index 97ff8877..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2109.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2109 - 40 - 1T2109OBO33 1 0.049 0.285 0.590 - 1T2109 OB11 2 0.312 0.742 0.590 - 1T2109 OB22 3 0.049 0.629 0.590 - 1T2109OBT44 4 0.312 0.172 0.590 - 1T2109 OB23 5 0.009 0.457 0.796 - 1T2109OBT41 6 0.272 0.000 0.796 - 1T2109 OB21 7 -0.127 0.686 0.814 - 1T2109OBT34 8 0.137 0.229 0.814 - 1T2109OBT43 9 0.401 0.229 0.814 - 1T2109 OB12 10 0.137 0.686 0.814 - 1T2109 ST3 11 0.017 0.301 0.753 - 1T2109 ST1 12 0.281 0.758 0.753 - 1T2109 ST2 13 0.017 0.613 0.753 - 1T2109 AT4 14 0.281 0.156 0.753 - 1T2109OBO77 15 0.292 0.285 0.370 - 1T2109 OB55 16 0.029 0.742 0.370 - 1T2109OBT66 17 0.292 0.629 0.370 - 1T2109OBO88 18 0.029 0.172 0.370 - 1T2109OBT67 19 0.333 0.457 0.164 - 1T2109 OB85 20 0.069 0.000 0.164 - 1T2109OBT65 21 0.468 0.686 0.146 - 1T2109 OB78 22 0.204 0.229 0.146 - 1T2109 OB87 23 -0.060 0.229 0.146 - 1T2109OBT56 24 0.204 0.686 0.146 - 1T2109 ST7 25 0.324 0.301 0.207 - 1T2109 ST5 26 0.060 0.758 0.207 - 1T2109 FET6 27 0.324 0.613 0.207 - 1T2109 ST8 28 0.060 0.156 0.207 - 1T2109 HO1 29 0.183 0.000 0.583 - 1T2109 HO2 30 0.447 0.457 0.583 - 1T2109 HO4 31 0.158 0.000 0.377 - 1T2109 HO3 32 0.422 0.457 0.377 - 1T2109 OHS1 33 0.084 0.000 0.583 - 1T2109 OH2 34 0.348 0.457 0.583 - 1T2109 OHS4 35 0.257 0.000 0.377 - 1T2109 OH3 36 0.521 0.457 0.377 - 1T2109 MGO4 37 0.171 0.152 0.480 - 1T2109 FEO2 38 0.434 0.609 0.480 - 1T2109 FEO1 39 0.171 0.762 0.480 - 1T2109 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2109.itp b/package/ClayCode/data/data/UCS/TD21/T2109.itp deleted file mode 100644 index bf57853a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2109.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2109 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2109 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2109 OB11 2 -1.055442 16.000000 - 3 ob 1 T2109 OB22 3 -1.055442 16.000000 - 4 obts 1 T2109 OBT44 4 -1.174242 16.000000 - 5 ob 1 T2109 OB23 5 -1.055442 16.000000 - 6 obts 1 T2109 OBT41 6 -1.174242 16.000000 - 7 ob 1 T2109 OB21 7 -1.055442 16.000000 - 8 obts 1 T2109 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2109 OBT43 9 -1.174242 16.000000 - 10 ob 1 T2109 OB12 10 -1.055442 16.000000 - 11 st 1 T2109 ST3 11 2.100000 28.090000 - 12 st 1 T2109 ST1 12 2.100000 28.090000 - 13 st 1 T2109 ST2 13 2.100000 28.090000 - 14 at 1 T2109 AT4 14 1.575000 26.980000 - 15 obos 1 T2109 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2109 OB55 16 -1.055442 16.000000 - 17 obts 1 T2109 OBT66 17 -1.174242 16.000000 - 18 obos 1 T2109 OBO88 18 -1.186242 16.000000 - 19 obts 1 T2109 OBT67 19 -1.174242 16.000000 - 20 ob 1 T2109 OB85 20 -1.055442 16.000000 - 21 obts 1 T2109 OBT65 21 -1.174242 16.000000 - 22 ob 1 T2109 OB78 22 -1.055442 16.000000 - 23 ob 1 T2109 OB87 23 -1.055442 16.000000 - 24 obts 1 T2109 OBT56 24 -1.174242 16.000000 - 25 st 1 T2109 ST7 25 2.100000 28.090000 - 26 st 1 T2109 ST5 26 2.100000 28.090000 - 27 fet 1 T2109 FET6 27 1.575000 55.850000 - 28 st 1 T2109 ST8 28 2.100000 28.090000 - 29 ho 1 T2109 HO1 29 0.425000 1.008000 - 30 ho 1 T2109 HO2 30 0.425000 1.008000 - 31 ho 1 T2109 HO4 31 0.425000 1.008000 - 32 ho 1 T2109 HO3 32 0.425000 1.008000 - 33 ohs 1 T2109 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2109 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2109 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2109 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2109 MGO4 37 1.360000 24.310000 - 38 feo 1 T2109 FEO2 38 1.575000 55.850000 - 39 feo 1 T2109 FEO1 39 1.575000 55.850000 - 40 feo 1 T2109 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2110.gro b/package/ClayCode/data/data/UCS/TD21/T2110.gro deleted file mode 100644 index 4b8abf6d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2110.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2110 - 40 - 1T2110 OB33 1 0.049 0.285 0.590 - 1T2110 OB11 2 0.312 0.742 0.590 - 1T2110 OB22 3 0.049 0.629 0.590 - 1T2110OBT44 4 0.312 0.172 0.590 - 1T2110 OB23 5 0.009 0.457 0.796 - 1T2110OBT41 6 0.272 0.000 0.796 - 1T2110 OB21 7 -0.127 0.686 0.814 - 1T2110OBT34 8 0.137 0.229 0.814 - 1T2110OBT43 9 0.401 0.229 0.814 - 1T2110 OB12 10 0.137 0.686 0.814 - 1T2110 ST3 11 0.017 0.301 0.753 - 1T2110 ST1 12 0.281 0.758 0.753 - 1T2110 ST2 13 0.017 0.613 0.753 - 1T2110 AT4 14 0.281 0.156 0.753 - 1T2110 OB77 15 0.292 0.285 0.370 - 1T2110 OB55 16 0.029 0.742 0.370 - 1T2110 OB66 17 0.292 0.629 0.370 - 1T2110OBT88 18 0.029 0.172 0.370 - 1T2110 OB67 19 0.333 0.457 0.164 - 1T2110OBT85 20 0.069 0.000 0.164 - 1T2110 OB65 21 0.468 0.686 0.146 - 1T2110OBT78 22 0.204 0.229 0.146 - 1T2110OBT87 23 -0.060 0.229 0.146 - 1T2110 OB56 24 0.204 0.686 0.146 - 1T2110 ST7 25 0.324 0.301 0.207 - 1T2110 ST5 26 0.060 0.758 0.207 - 1T2110 ST6 27 0.324 0.613 0.207 - 1T2110 FET8 28 0.060 0.156 0.207 - 1T2110 HO1 29 0.183 0.000 0.583 - 1T2110 HO2 30 0.447 0.457 0.583 - 1T2110 HO4 31 0.158 0.000 0.377 - 1T2110 HO3 32 0.422 0.457 0.377 - 1T2110 OH1 33 0.084 0.000 0.583 - 1T2110 OH2 34 0.348 0.457 0.583 - 1T2110 OH4 35 0.257 0.000 0.377 - 1T2110 OH3 36 0.521 0.457 0.377 - 1T2110 AO4 37 0.171 0.152 0.480 - 1T2110 FEO2 38 0.434 0.609 0.480 - 1T2110 FEO1 39 0.171 0.762 0.480 - 1T2110 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2110.itp b/package/ClayCode/data/data/UCS/TD21/T2110.itp deleted file mode 100644 index 010c902f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2110.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2110 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2110 OB33 1 -1.049983 16.000000 - 2 ob 1 T2110 OB11 2 -1.049983 16.000000 - 3 ob 1 T2110 OB22 3 -1.049983 16.000000 - 4 obts 1 T2110 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2110 OB23 5 -1.049983 16.000000 - 6 obts 1 T2110 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2110 OB21 7 -1.049983 16.000000 - 8 obts 1 T2110 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2110 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2110 OB12 10 -1.049983 16.000000 - 11 st 1 T2110 ST3 11 2.100000 28.090000 - 12 st 1 T2110 ST1 12 2.100000 28.090000 - 13 st 1 T2110 ST2 13 2.100000 28.090000 - 14 at 1 T2110 AT4 14 1.575000 26.980000 - 15 ob 1 T2110 OB77 15 -1.049983 16.000000 - 16 ob 1 T2110 OB55 16 -1.049983 16.000000 - 17 ob 1 T2110 OB66 17 -1.049983 16.000000 - 18 obts 1 T2110 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2110 OB67 19 -1.049983 16.000000 - 20 obts 1 T2110 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2110 OB65 21 -1.049983 16.000000 - 22 obts 1 T2110 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2110 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2110 OB56 24 -1.049983 16.000000 - 25 st 1 T2110 ST7 25 2.100000 28.090000 - 26 st 1 T2110 ST5 26 2.100000 28.090000 - 27 st 1 T2110 ST6 27 2.100000 28.090000 - 28 fet 1 T2110 FET8 28 1.575000 55.850000 - 29 ho 1 T2110 HO1 29 0.425000 1.008000 - 30 ho 1 T2110 HO2 30 0.425000 1.008000 - 31 ho 1 T2110 HO4 31 0.425000 1.008000 - 32 ho 1 T2110 HO3 32 0.425000 1.008000 - 33 oh 1 T2110 OH1 33 -0.949985 16.000000 - 34 oh 1 T2110 OH2 34 -0.949985 16.000000 - 35 oh 1 T2110 OH4 35 -0.949985 16.000000 - 36 oh 1 T2110 OH3 36 -0.949985 16.000000 - 37 ao 1 T2110 AO4 37 1.575000 26.980000 - 38 feo 1 T2110 FEO2 38 1.575000 55.850000 - 39 feo 1 T2110 FEO1 39 1.575000 55.850000 - 40 feo 1 T2110 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2111.gro b/package/ClayCode/data/data/UCS/TD21/T2111.gro deleted file mode 100644 index 5b6fe833..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2111.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2111 - 40 - 1T2111OBO33 1 0.049 0.285 0.590 - 1T2111 OB11 2 0.312 0.742 0.590 - 1T2111 OB22 3 0.049 0.629 0.590 - 1T2111OBT44 4 0.312 0.172 0.590 - 1T2111 OB23 5 0.009 0.457 0.796 - 1T2111OBT41 6 0.272 0.000 0.796 - 1T2111 OB21 7 -0.127 0.686 0.814 - 1T2111OBT34 8 0.137 0.229 0.814 - 1T2111OBT43 9 0.401 0.229 0.814 - 1T2111 OB12 10 0.137 0.686 0.814 - 1T2111 ST3 11 0.017 0.301 0.753 - 1T2111 ST1 12 0.281 0.758 0.753 - 1T2111 ST2 13 0.017 0.613 0.753 - 1T2111 AT4 14 0.281 0.156 0.753 - 1T2111OBO77 15 0.292 0.285 0.370 - 1T2111 OB55 16 0.029 0.742 0.370 - 1T2111 OB66 17 0.292 0.629 0.370 - 1T2111OBT88 18 0.029 0.172 0.370 - 1T2111 OB67 19 0.333 0.457 0.164 - 1T2111OBT85 20 0.069 0.000 0.164 - 1T2111 OB65 21 0.468 0.686 0.146 - 1T2111OBT78 22 0.204 0.229 0.146 - 1T2111OBT87 23 -0.060 0.229 0.146 - 1T2111 OB56 24 0.204 0.686 0.146 - 1T2111 ST7 25 0.324 0.301 0.207 - 1T2111 ST5 26 0.060 0.758 0.207 - 1T2111 ST6 27 0.324 0.613 0.207 - 1T2111 FET8 28 0.060 0.156 0.207 - 1T2111 HO1 29 0.183 0.000 0.583 - 1T2111 HO2 30 0.447 0.457 0.583 - 1T2111 HO4 31 0.158 0.000 0.377 - 1T2111 HO3 32 0.422 0.457 0.377 - 1T2111 OHS1 33 0.084 0.000 0.583 - 1T2111 OH2 34 0.348 0.457 0.583 - 1T2111 OHS4 35 0.257 0.000 0.377 - 1T2111 OH3 36 0.521 0.457 0.377 - 1T2111 FE24 37 0.171 0.152 0.480 - 1T2111 FEO2 38 0.434 0.609 0.480 - 1T2111 FEO1 39 0.171 0.762 0.480 - 1T2111 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2111.itp b/package/ClayCode/data/data/UCS/TD21/T2111.itp deleted file mode 100644 index 09ca74b0..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2111.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2111 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2111 OBO33 1 -1.191692 16.000000 - 2 ob 1 T2111 OB11 2 -1.060892 16.000000 - 3 ob 1 T2111 OB22 3 -1.060892 16.000000 - 4 obts 1 T2111 OBT44 4 -1.179692 16.000000 - 5 ob 1 T2111 OB23 5 -1.060892 16.000000 - 6 obts 1 T2111 OBT41 6 -1.179692 16.000000 - 7 ob 1 T2111 OB21 7 -1.060892 16.000000 - 8 obts 1 T2111 OBT34 8 -1.179692 16.000000 - 9 obts 1 T2111 OBT43 9 -1.179692 16.000000 - 10 ob 1 T2111 OB12 10 -1.060892 16.000000 - 11 st 1 T2111 ST3 11 2.100000 28.090000 - 12 st 1 T2111 ST1 12 2.100000 28.090000 - 13 st 1 T2111 ST2 13 2.100000 28.090000 - 14 at 1 T2111 AT4 14 1.575000 26.980000 - 15 obos 1 T2111 OBO77 15 -1.191692 16.000000 - 16 ob 1 T2111 OB55 16 -1.060892 16.000000 - 17 ob 1 T2111 OB66 17 -1.060892 16.000000 - 18 obts 1 T2111 OBT88 18 -1.179692 16.000000 - 19 ob 1 T2111 OB67 19 -1.060892 16.000000 - 20 obts 1 T2111 OBT85 20 -1.179692 16.000000 - 21 ob 1 T2111 OB65 21 -1.060892 16.000000 - 22 obts 1 T2111 OBT78 22 -1.179692 16.000000 - 23 obts 1 T2111 OBT87 23 -1.179692 16.000000 - 24 ob 1 T2111 OB56 24 -1.060892 16.000000 - 25 st 1 T2111 ST7 25 2.100000 28.090000 - 26 st 1 T2111 ST5 26 2.100000 28.090000 - 27 st 1 T2111 ST6 27 2.100000 28.090000 - 28 fet 1 T2111 FET8 28 1.575000 55.850000 - 29 ho 1 T2111 HO1 29 0.425000 1.008000 - 30 ho 1 T2111 HO2 30 0.425000 1.008000 - 31 ho 1 T2111 HO4 31 0.425000 1.008000 - 32 ho 1 T2111 HO3 32 0.425000 1.008000 - 33 ohs 1 T2111 OHS1 33 -1.091690 16.000000 - 34 oh 1 T2111 OH2 34 -0.960890 16.000000 - 35 ohs 1 T2111 OHS4 35 -1.091690 16.000000 - 36 oh 1 T2111 OH3 36 -0.960890 16.000000 - 37 fe2 1 T2111 FE24 37 1.360000 55.850000 - 38 feo 1 T2111 FEO2 38 1.575000 55.850000 - 39 feo 1 T2111 FEO1 39 1.575000 55.850000 - 40 feo 1 T2111 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2112.gro b/package/ClayCode/data/data/UCS/TD21/T2112.gro deleted file mode 100644 index bcd95988..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2112.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2112 - 40 - 1T2112OBO33 1 0.049 0.285 0.590 - 1T2112 OB11 2 0.312 0.742 0.590 - 1T2112 OB22 3 0.049 0.629 0.590 - 1T2112OBT44 4 0.312 0.172 0.590 - 1T2112 OB23 5 0.009 0.457 0.796 - 1T2112OBT41 6 0.272 0.000 0.796 - 1T2112 OB21 7 -0.127 0.686 0.814 - 1T2112OBT34 8 0.137 0.229 0.814 - 1T2112OBT43 9 0.401 0.229 0.814 - 1T2112 OB12 10 0.137 0.686 0.814 - 1T2112 ST3 11 0.017 0.301 0.753 - 1T2112 ST1 12 0.281 0.758 0.753 - 1T2112 ST2 13 0.017 0.613 0.753 - 1T2112 AT4 14 0.281 0.156 0.753 - 1T2112OBO77 15 0.292 0.285 0.370 - 1T2112 OB55 16 0.029 0.742 0.370 - 1T2112 OB66 17 0.292 0.629 0.370 - 1T2112OBT88 18 0.029 0.172 0.370 - 1T2112 OB67 19 0.333 0.457 0.164 - 1T2112OBT85 20 0.069 0.000 0.164 - 1T2112 OB65 21 0.468 0.686 0.146 - 1T2112OBT78 22 0.204 0.229 0.146 - 1T2112OBT87 23 -0.060 0.229 0.146 - 1T2112 OB56 24 0.204 0.686 0.146 - 1T2112 ST7 25 0.324 0.301 0.207 - 1T2112 ST5 26 0.060 0.758 0.207 - 1T2112 ST6 27 0.324 0.613 0.207 - 1T2112 FET8 28 0.060 0.156 0.207 - 1T2112 HO1 29 0.183 0.000 0.583 - 1T2112 HO2 30 0.447 0.457 0.583 - 1T2112 HO4 31 0.158 0.000 0.377 - 1T2112 HO3 32 0.422 0.457 0.377 - 1T2112 OHS1 33 0.084 0.000 0.583 - 1T2112 OH2 34 0.348 0.457 0.583 - 1T2112 OHS4 35 0.257 0.000 0.377 - 1T2112 OH3 36 0.521 0.457 0.377 - 1T2112 MGO4 37 0.171 0.152 0.480 - 1T2112 FEO2 38 0.434 0.609 0.480 - 1T2112 FEO1 39 0.171 0.762 0.480 - 1T2112 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2112.itp b/package/ClayCode/data/data/UCS/TD21/T2112.itp deleted file mode 100644 index 194cef80..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2112.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2112 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2112 OBO33 1 -1.191692 16.000000 - 2 ob 1 T2112 OB11 2 -1.060892 16.000000 - 3 ob 1 T2112 OB22 3 -1.060892 16.000000 - 4 obts 1 T2112 OBT44 4 -1.179692 16.000000 - 5 ob 1 T2112 OB23 5 -1.060892 16.000000 - 6 obts 1 T2112 OBT41 6 -1.179692 16.000000 - 7 ob 1 T2112 OB21 7 -1.060892 16.000000 - 8 obts 1 T2112 OBT34 8 -1.179692 16.000000 - 9 obts 1 T2112 OBT43 9 -1.179692 16.000000 - 10 ob 1 T2112 OB12 10 -1.060892 16.000000 - 11 st 1 T2112 ST3 11 2.100000 28.090000 - 12 st 1 T2112 ST1 12 2.100000 28.090000 - 13 st 1 T2112 ST2 13 2.100000 28.090000 - 14 at 1 T2112 AT4 14 1.575000 26.980000 - 15 obos 1 T2112 OBO77 15 -1.191692 16.000000 - 16 ob 1 T2112 OB55 16 -1.060892 16.000000 - 17 ob 1 T2112 OB66 17 -1.060892 16.000000 - 18 obts 1 T2112 OBT88 18 -1.179692 16.000000 - 19 ob 1 T2112 OB67 19 -1.060892 16.000000 - 20 obts 1 T2112 OBT85 20 -1.179692 16.000000 - 21 ob 1 T2112 OB65 21 -1.060892 16.000000 - 22 obts 1 T2112 OBT78 22 -1.179692 16.000000 - 23 obts 1 T2112 OBT87 23 -1.179692 16.000000 - 24 ob 1 T2112 OB56 24 -1.060892 16.000000 - 25 st 1 T2112 ST7 25 2.100000 28.090000 - 26 st 1 T2112 ST5 26 2.100000 28.090000 - 27 st 1 T2112 ST6 27 2.100000 28.090000 - 28 fet 1 T2112 FET8 28 1.575000 55.850000 - 29 ho 1 T2112 HO1 29 0.425000 1.008000 - 30 ho 1 T2112 HO2 30 0.425000 1.008000 - 31 ho 1 T2112 HO4 31 0.425000 1.008000 - 32 ho 1 T2112 HO3 32 0.425000 1.008000 - 33 ohs 1 T2112 OHS1 33 -1.091690 16.000000 - 34 oh 1 T2112 OH2 34 -0.960890 16.000000 - 35 ohs 1 T2112 OHS4 35 -1.091690 16.000000 - 36 oh 1 T2112 OH3 36 -0.960890 16.000000 - 37 mgo 1 T2112 MGO4 37 1.360000 24.310000 - 38 feo 1 T2112 FEO2 38 1.575000 55.850000 - 39 feo 1 T2112 FEO1 39 1.575000 55.850000 - 40 feo 1 T2112 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2113.gro b/package/ClayCode/data/data/UCS/TD21/T2113.gro deleted file mode 100644 index 22c638c4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2113.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2113 - 40 - 1T2113 OB33 1 0.049 0.285 0.590 - 1T2113 OB11 2 0.312 0.742 0.590 - 1T2113OBT22 3 0.049 0.629 0.590 - 1T2113 OB44 4 0.312 0.172 0.590 - 1T2113OBT23 5 0.009 0.457 0.796 - 1T2113 OB41 6 0.272 0.000 0.796 - 1T2113OBT21 7 -0.127 0.686 0.814 - 1T2113 OB34 8 0.137 0.229 0.814 - 1T2113 OB43 9 0.401 0.229 0.814 - 1T2113OBT12 10 0.137 0.686 0.814 - 1T2113 ST3 11 0.017 0.301 0.753 - 1T2113 ST1 12 0.281 0.758 0.753 - 1T2113 FET2 13 0.017 0.613 0.753 - 1T2113 ST4 14 0.281 0.156 0.753 - 1T2113 OB77 15 0.292 0.285 0.370 - 1T2113 OB55 16 0.029 0.742 0.370 - 1T2113OBT66 17 0.292 0.629 0.370 - 1T2113OBT88 18 0.029 0.172 0.370 - 1T2113OBT67 19 0.333 0.457 0.164 - 1T2113OBT85 20 0.069 0.000 0.164 - 1T2113OBT65 21 0.468 0.686 0.146 - 1T2113OBT78 22 0.204 0.229 0.146 - 1T2113OBT87 23 -0.060 0.229 0.146 - 1T2113OBT56 24 0.204 0.686 0.146 - 1T2113 ST7 25 0.324 0.301 0.207 - 1T2113 ST5 26 0.060 0.758 0.207 - 1T2113 AT6 27 0.324 0.613 0.207 - 1T2113 AT8 28 0.060 0.156 0.207 - 1T2113 HO1 29 0.183 0.000 0.583 - 1T2113 HO2 30 0.447 0.457 0.583 - 1T2113 HO4 31 0.158 0.000 0.377 - 1T2113 HO3 32 0.422 0.457 0.377 - 1T2113 OH1 33 0.084 0.000 0.583 - 1T2113 OH2 34 0.348 0.457 0.583 - 1T2113 OH4 35 0.257 0.000 0.377 - 1T2113 OH3 36 0.521 0.457 0.377 - 1T2113 FEO4 37 0.171 0.152 0.480 - 1T2113 FEO2 38 0.434 0.609 0.480 - 1T2113 FEO1 39 0.171 0.762 0.480 - 1T2113 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2113.itp b/package/ClayCode/data/data/UCS/TD21/T2113.itp deleted file mode 100644 index 9f4d514c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2113.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2113 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2113 OB33 1 -1.049975 16.000000 - 2 ob 1 T2113 OB11 2 -1.049975 16.000000 - 3 obts 1 T2113 OBT22 3 -1.168775 16.000000 - 4 ob 1 T2113 OB44 4 -1.049975 16.000000 - 5 obts 1 T2113 OBT23 5 -1.168775 16.000000 - 6 ob 1 T2113 OB41 6 -1.049975 16.000000 - 7 obts 1 T2113 OBT21 7 -1.168775 16.000000 - 8 ob 1 T2113 OB34 8 -1.049975 16.000000 - 9 ob 1 T2113 OB43 9 -1.049975 16.000000 - 10 obts 1 T2113 OBT12 10 -1.168775 16.000000 - 11 st 1 T2113 ST3 11 2.100000 28.090000 - 12 st 1 T2113 ST1 12 2.100000 28.090000 - 13 fet 1 T2113 FET2 13 1.575000 55.850000 - 14 st 1 T2113 ST4 14 2.100000 28.090000 - 15 ob 1 T2113 OB77 15 -1.049975 16.000000 - 16 ob 1 T2113 OB55 16 -1.049975 16.000000 - 17 obts 1 T2113 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2113 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2113 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2113 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2113 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2113 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2113 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2113 OBT56 24 -1.168775 16.000000 - 25 st 1 T2113 ST7 25 2.100000 28.090000 - 26 st 1 T2113 ST5 26 2.100000 28.090000 - 27 at 1 T2113 AT6 27 1.575000 26.980000 - 28 at 1 T2113 AT8 28 1.575000 26.980000 - 29 ho 1 T2113 HO1 29 0.425000 1.008000 - 30 ho 1 T2113 HO2 30 0.425000 1.008000 - 31 ho 1 T2113 HO4 31 0.425000 1.008000 - 32 ho 1 T2113 HO3 32 0.425000 1.008000 - 33 oh 1 T2113 OH1 33 -0.949975 16.000000 - 34 oh 1 T2113 OH2 34 -0.949975 16.000000 - 35 oh 1 T2113 OH4 35 -0.949975 16.000000 - 36 oh 1 T2113 OH3 36 -0.949975 16.000000 - 37 feo 1 T2113 FEO4 37 1.575000 55.850000 - 38 feo 1 T2113 FEO2 38 1.575000 55.850000 - 39 feo 1 T2113 FEO1 39 1.575000 55.850000 - 40 feo 1 T2113 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2114.gro b/package/ClayCode/data/data/UCS/TD21/T2114.gro deleted file mode 100644 index 2ead9069..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2114.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2114 - 40 - 1T2114 OB33 1 0.049 0.285 0.590 - 1T2114 OB11 2 0.312 0.742 0.590 - 1T2114 OB22 3 0.049 0.629 0.590 - 1T2114OBT44 4 0.312 0.172 0.590 - 1T2114 OB23 5 0.009 0.457 0.796 - 1T2114OBT41 6 0.272 0.000 0.796 - 1T2114 OB21 7 -0.127 0.686 0.814 - 1T2114OBT34 8 0.137 0.229 0.814 - 1T2114OBT43 9 0.401 0.229 0.814 - 1T2114 OB12 10 0.137 0.686 0.814 - 1T2114 ST3 11 0.017 0.301 0.753 - 1T2114 ST1 12 0.281 0.758 0.753 - 1T2114 ST2 13 0.017 0.613 0.753 - 1T2114 FET4 14 0.281 0.156 0.753 - 1T2114 OB77 15 0.292 0.285 0.370 - 1T2114 OB55 16 0.029 0.742 0.370 - 1T2114OBT66 17 0.292 0.629 0.370 - 1T2114OBT88 18 0.029 0.172 0.370 - 1T2114OBT67 19 0.333 0.457 0.164 - 1T2114OBT85 20 0.069 0.000 0.164 - 1T2114OBT65 21 0.468 0.686 0.146 - 1T2114OBT78 22 0.204 0.229 0.146 - 1T2114OBT87 23 -0.060 0.229 0.146 - 1T2114OBT56 24 0.204 0.686 0.146 - 1T2114 ST7 25 0.324 0.301 0.207 - 1T2114 ST5 26 0.060 0.758 0.207 - 1T2114 AT6 27 0.324 0.613 0.207 - 1T2114 AT8 28 0.060 0.156 0.207 - 1T2114 HO1 29 0.183 0.000 0.583 - 1T2114 HO2 30 0.447 0.457 0.583 - 1T2114 HO4 31 0.158 0.000 0.377 - 1T2114 HO3 32 0.422 0.457 0.377 - 1T2114 OH1 33 0.084 0.000 0.583 - 1T2114 OH2 34 0.348 0.457 0.583 - 1T2114 OH4 35 0.257 0.000 0.377 - 1T2114 OH3 36 0.521 0.457 0.377 - 1T2114 FEO4 37 0.171 0.152 0.480 - 1T2114 FEO2 38 0.434 0.609 0.480 - 1T2114 FEO1 39 0.171 0.762 0.480 - 1T2114 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2114.itp b/package/ClayCode/data/data/UCS/TD21/T2114.itp deleted file mode 100644 index 0b43d97d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2114.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2114 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2114 OB33 1 -1.049975 16.000000 - 2 ob 1 T2114 OB11 2 -1.049975 16.000000 - 3 ob 1 T2114 OB22 3 -1.049975 16.000000 - 4 obts 1 T2114 OBT44 4 -1.168775 16.000000 - 5 ob 1 T2114 OB23 5 -1.049975 16.000000 - 6 obts 1 T2114 OBT41 6 -1.168775 16.000000 - 7 ob 1 T2114 OB21 7 -1.049975 16.000000 - 8 obts 1 T2114 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2114 OBT43 9 -1.168775 16.000000 - 10 ob 1 T2114 OB12 10 -1.049975 16.000000 - 11 st 1 T2114 ST3 11 2.100000 28.090000 - 12 st 1 T2114 ST1 12 2.100000 28.090000 - 13 st 1 T2114 ST2 13 2.100000 28.090000 - 14 fet 1 T2114 FET4 14 1.575000 55.850000 - 15 ob 1 T2114 OB77 15 -1.049975 16.000000 - 16 ob 1 T2114 OB55 16 -1.049975 16.000000 - 17 obts 1 T2114 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2114 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2114 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2114 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2114 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2114 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2114 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2114 OBT56 24 -1.168775 16.000000 - 25 st 1 T2114 ST7 25 2.100000 28.090000 - 26 st 1 T2114 ST5 26 2.100000 28.090000 - 27 at 1 T2114 AT6 27 1.575000 26.980000 - 28 at 1 T2114 AT8 28 1.575000 26.980000 - 29 ho 1 T2114 HO1 29 0.425000 1.008000 - 30 ho 1 T2114 HO2 30 0.425000 1.008000 - 31 ho 1 T2114 HO4 31 0.425000 1.008000 - 32 ho 1 T2114 HO3 32 0.425000 1.008000 - 33 oh 1 T2114 OH1 33 -0.949975 16.000000 - 34 oh 1 T2114 OH2 34 -0.949975 16.000000 - 35 oh 1 T2114 OH4 35 -0.949975 16.000000 - 36 oh 1 T2114 OH3 36 -0.949975 16.000000 - 37 feo 1 T2114 FEO4 37 1.575000 55.850000 - 38 feo 1 T2114 FEO2 38 1.575000 55.850000 - 39 feo 1 T2114 FEO1 39 1.575000 55.850000 - 40 feo 1 T2114 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2115.gro b/package/ClayCode/data/data/UCS/TD21/T2115.gro deleted file mode 100644 index b3d27190..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2115.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2115 - 40 - 1T2115 OB33 1 0.049 0.285 0.590 - 1T2115 OB11 2 0.312 0.742 0.590 - 1T2115 OB22 3 0.049 0.629 0.590 - 1T2115 OB44 4 0.312 0.172 0.590 - 1T2115 OB23 5 0.009 0.457 0.796 - 1T2115 OB41 6 0.272 0.000 0.796 - 1T2115 OB21 7 -0.127 0.686 0.814 - 1T2115 OB34 8 0.137 0.229 0.814 - 1T2115 OB43 9 0.401 0.229 0.814 - 1T2115 OB12 10 0.137 0.686 0.814 - 1T2115 ST3 11 0.017 0.301 0.753 - 1T2115 ST1 12 0.281 0.758 0.753 - 1T2115 ST2 13 0.017 0.613 0.753 - 1T2115 ST4 14 0.281 0.156 0.753 - 1T2115 OB77 15 0.292 0.285 0.370 - 1T2115 OB55 16 0.029 0.742 0.370 - 1T2115OBT66 17 0.292 0.629 0.370 - 1T2115OBT88 18 0.029 0.172 0.370 - 1T2115OBT67 19 0.333 0.457 0.164 - 1T2115OBT85 20 0.069 0.000 0.164 - 1T2115OBT65 21 0.468 0.686 0.146 - 1T2115OBT78 22 0.204 0.229 0.146 - 1T2115OBT87 23 -0.060 0.229 0.146 - 1T2115OBT56 24 0.204 0.686 0.146 - 1T2115 ST7 25 0.324 0.301 0.207 - 1T2115 ST5 26 0.060 0.758 0.207 - 1T2115 AT6 27 0.324 0.613 0.207 - 1T2115 AT8 28 0.060 0.156 0.207 - 1T2115 HO1 29 0.183 0.000 0.583 - 1T2115 HO2 30 0.447 0.457 0.583 - 1T2115 HO4 31 0.158 0.000 0.377 - 1T2115 HO3 32 0.422 0.457 0.377 - 1T2115 OH1 33 0.084 0.000 0.583 - 1T2115 OH2 34 0.348 0.457 0.583 - 1T2115 OH4 35 0.257 0.000 0.377 - 1T2115 OH3 36 0.521 0.457 0.377 - 1T2115 AO4 37 0.171 0.152 0.480 - 1T2115 FEO2 38 0.434 0.609 0.480 - 1T2115 FEO1 39 0.171 0.762 0.480 - 1T2115 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2115.itp b/package/ClayCode/data/data/UCS/TD21/T2115.itp deleted file mode 100644 index 23576fb6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2115.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2115 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2115 OB33 1 -1.049983 16.000000 - 2 ob 1 T2115 OB11 2 -1.049983 16.000000 - 3 ob 1 T2115 OB22 3 -1.049983 16.000000 - 4 ob 1 T2115 OB44 4 -1.049983 16.000000 - 5 ob 1 T2115 OB23 5 -1.049983 16.000000 - 6 ob 1 T2115 OB41 6 -1.049983 16.000000 - 7 ob 1 T2115 OB21 7 -1.049983 16.000000 - 8 ob 1 T2115 OB34 8 -1.049983 16.000000 - 9 ob 1 T2115 OB43 9 -1.049983 16.000000 - 10 ob 1 T2115 OB12 10 -1.049983 16.000000 - 11 st 1 T2115 ST3 11 2.100000 28.090000 - 12 st 1 T2115 ST1 12 2.100000 28.090000 - 13 st 1 T2115 ST2 13 2.100000 28.090000 - 14 st 1 T2115 ST4 14 2.100000 28.090000 - 15 ob 1 T2115 OB77 15 -1.049983 16.000000 - 16 ob 1 T2115 OB55 16 -1.049983 16.000000 - 17 obts 1 T2115 OBT66 17 -1.168783 16.000000 - 18 obts 1 T2115 OBT88 18 -1.168783 16.000000 - 19 obts 1 T2115 OBT67 19 -1.168783 16.000000 - 20 obts 1 T2115 OBT85 20 -1.168783 16.000000 - 21 obts 1 T2115 OBT65 21 -1.168783 16.000000 - 22 obts 1 T2115 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2115 OBT87 23 -1.168783 16.000000 - 24 obts 1 T2115 OBT56 24 -1.168783 16.000000 - 25 st 1 T2115 ST7 25 2.100000 28.090000 - 26 st 1 T2115 ST5 26 2.100000 28.090000 - 27 at 1 T2115 AT6 27 1.575000 26.980000 - 28 at 1 T2115 AT8 28 1.575000 26.980000 - 29 ho 1 T2115 HO1 29 0.425000 1.008000 - 30 ho 1 T2115 HO2 30 0.425000 1.008000 - 31 ho 1 T2115 HO4 31 0.425000 1.008000 - 32 ho 1 T2115 HO3 32 0.425000 1.008000 - 33 oh 1 T2115 OH1 33 -0.949985 16.000000 - 34 oh 1 T2115 OH2 34 -0.949985 16.000000 - 35 oh 1 T2115 OH4 35 -0.949985 16.000000 - 36 oh 1 T2115 OH3 36 -0.949985 16.000000 - 37 ao 1 T2115 AO4 37 1.575000 26.980000 - 38 feo 1 T2115 FEO2 38 1.575000 55.850000 - 39 feo 1 T2115 FEO1 39 1.575000 55.850000 - 40 feo 1 T2115 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2116.gro b/package/ClayCode/data/data/UCS/TD21/T2116.gro deleted file mode 100644 index ec232e7e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2116.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2116 - 40 - 1T2116OBO33 1 0.049 0.285 0.590 - 1T2116 OB11 2 0.312 0.742 0.590 - 1T2116 OB22 3 0.049 0.629 0.590 - 1T2116OBO44 4 0.312 0.172 0.590 - 1T2116 OB23 5 0.009 0.457 0.796 - 1T2116 OB41 6 0.272 0.000 0.796 - 1T2116 OB21 7 -0.127 0.686 0.814 - 1T2116 OB34 8 0.137 0.229 0.814 - 1T2116 OB43 9 0.401 0.229 0.814 - 1T2116 OB12 10 0.137 0.686 0.814 - 1T2116 ST3 11 0.017 0.301 0.753 - 1T2116 ST1 12 0.281 0.758 0.753 - 1T2116 ST2 13 0.017 0.613 0.753 - 1T2116 ST4 14 0.281 0.156 0.753 - 1T2116OBO77 15 0.292 0.285 0.370 - 1T2116 OB55 16 0.029 0.742 0.370 - 1T2116OBT66 17 0.292 0.629 0.370 - 1T2116OBT88 18 0.029 0.172 0.370 - 1T2116OBT67 19 0.333 0.457 0.164 - 1T2116OBT85 20 0.069 0.000 0.164 - 1T2116OBT65 21 0.468 0.686 0.146 - 1T2116OBT78 22 0.204 0.229 0.146 - 1T2116OBT87 23 -0.060 0.229 0.146 - 1T2116OBT56 24 0.204 0.686 0.146 - 1T2116 ST7 25 0.324 0.301 0.207 - 1T2116 ST5 26 0.060 0.758 0.207 - 1T2116 AT6 27 0.324 0.613 0.207 - 1T2116 AT8 28 0.060 0.156 0.207 - 1T2116 HO1 29 0.183 0.000 0.583 - 1T2116 HO2 30 0.447 0.457 0.583 - 1T2116 HO4 31 0.158 0.000 0.377 - 1T2116 HO3 32 0.422 0.457 0.377 - 1T2116 OHS1 33 0.084 0.000 0.583 - 1T2116 OH2 34 0.348 0.457 0.583 - 1T2116 OHS4 35 0.257 0.000 0.377 - 1T2116 OH3 36 0.521 0.457 0.377 - 1T2116 FE24 37 0.171 0.152 0.480 - 1T2116 FEO2 38 0.434 0.609 0.480 - 1T2116 FEO1 39 0.171 0.762 0.480 - 1T2116 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2116.itp b/package/ClayCode/data/data/UCS/TD21/T2116.itp deleted file mode 100644 index 1f31ed9f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2116.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2116 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2116 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2116 OB11 2 -1.055442 16.000000 - 3 ob 1 T2116 OB22 3 -1.055442 16.000000 - 4 obos 1 T2116 OBO44 4 -1.186242 16.000000 - 5 ob 1 T2116 OB23 5 -1.055442 16.000000 - 6 ob 1 T2116 OB41 6 -1.055442 16.000000 - 7 ob 1 T2116 OB21 7 -1.055442 16.000000 - 8 ob 1 T2116 OB34 8 -1.055442 16.000000 - 9 ob 1 T2116 OB43 9 -1.055442 16.000000 - 10 ob 1 T2116 OB12 10 -1.055442 16.000000 - 11 st 1 T2116 ST3 11 2.100000 28.090000 - 12 st 1 T2116 ST1 12 2.100000 28.090000 - 13 st 1 T2116 ST2 13 2.100000 28.090000 - 14 st 1 T2116 ST4 14 2.100000 28.090000 - 15 obos 1 T2116 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2116 OB55 16 -1.055442 16.000000 - 17 obts 1 T2116 OBT66 17 -1.174242 16.000000 - 18 obts 1 T2116 OBT88 18 -1.174242 16.000000 - 19 obts 1 T2116 OBT67 19 -1.174242 16.000000 - 20 obts 1 T2116 OBT85 20 -1.174242 16.000000 - 21 obts 1 T2116 OBT65 21 -1.174242 16.000000 - 22 obts 1 T2116 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2116 OBT87 23 -1.174242 16.000000 - 24 obts 1 T2116 OBT56 24 -1.174242 16.000000 - 25 st 1 T2116 ST7 25 2.100000 28.090000 - 26 st 1 T2116 ST5 26 2.100000 28.090000 - 27 at 1 T2116 AT6 27 1.575000 26.980000 - 28 at 1 T2116 AT8 28 1.575000 26.980000 - 29 ho 1 T2116 HO1 29 0.425000 1.008000 - 30 ho 1 T2116 HO2 30 0.425000 1.008000 - 31 ho 1 T2116 HO4 31 0.425000 1.008000 - 32 ho 1 T2116 HO3 32 0.425000 1.008000 - 33 ohs 1 T2116 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2116 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2116 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2116 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2116 FE24 37 1.360000 55.850000 - 38 feo 1 T2116 FEO2 38 1.575000 55.850000 - 39 feo 1 T2116 FEO1 39 1.575000 55.850000 - 40 feo 1 T2116 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2117.gro b/package/ClayCode/data/data/UCS/TD21/T2117.gro deleted file mode 100644 index 38de1435..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2117.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2117 - 40 - 1T2117OBO33 1 0.049 0.285 0.590 - 1T2117 OB11 2 0.312 0.742 0.590 - 1T2117 OB22 3 0.049 0.629 0.590 - 1T2117OBO44 4 0.312 0.172 0.590 - 1T2117 OB23 5 0.009 0.457 0.796 - 1T2117 OB41 6 0.272 0.000 0.796 - 1T2117 OB21 7 -0.127 0.686 0.814 - 1T2117 OB34 8 0.137 0.229 0.814 - 1T2117 OB43 9 0.401 0.229 0.814 - 1T2117 OB12 10 0.137 0.686 0.814 - 1T2117 ST3 11 0.017 0.301 0.753 - 1T2117 ST1 12 0.281 0.758 0.753 - 1T2117 ST2 13 0.017 0.613 0.753 - 1T2117 ST4 14 0.281 0.156 0.753 - 1T2117OBO77 15 0.292 0.285 0.370 - 1T2117 OB55 16 0.029 0.742 0.370 - 1T2117OBT66 17 0.292 0.629 0.370 - 1T2117OBT88 18 0.029 0.172 0.370 - 1T2117OBT67 19 0.333 0.457 0.164 - 1T2117OBT85 20 0.069 0.000 0.164 - 1T2117OBT65 21 0.468 0.686 0.146 - 1T2117OBT78 22 0.204 0.229 0.146 - 1T2117OBT87 23 -0.060 0.229 0.146 - 1T2117OBT56 24 0.204 0.686 0.146 - 1T2117 ST7 25 0.324 0.301 0.207 - 1T2117 ST5 26 0.060 0.758 0.207 - 1T2117 AT6 27 0.324 0.613 0.207 - 1T2117 AT8 28 0.060 0.156 0.207 - 1T2117 HO1 29 0.183 0.000 0.583 - 1T2117 HO2 30 0.447 0.457 0.583 - 1T2117 HO4 31 0.158 0.000 0.377 - 1T2117 HO3 32 0.422 0.457 0.377 - 1T2117 OHS1 33 0.084 0.000 0.583 - 1T2117 OH2 34 0.348 0.457 0.583 - 1T2117 OHS4 35 0.257 0.000 0.377 - 1T2117 OH3 36 0.521 0.457 0.377 - 1T2117 MGO4 37 0.171 0.152 0.480 - 1T2117 FEO2 38 0.434 0.609 0.480 - 1T2117 FEO1 39 0.171 0.762 0.480 - 1T2117 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2117.itp b/package/ClayCode/data/data/UCS/TD21/T2117.itp deleted file mode 100644 index 1e4bceb4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2117.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2117 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2117 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2117 OB11 2 -1.055442 16.000000 - 3 ob 1 T2117 OB22 3 -1.055442 16.000000 - 4 obos 1 T2117 OBO44 4 -1.186242 16.000000 - 5 ob 1 T2117 OB23 5 -1.055442 16.000000 - 6 ob 1 T2117 OB41 6 -1.055442 16.000000 - 7 ob 1 T2117 OB21 7 -1.055442 16.000000 - 8 ob 1 T2117 OB34 8 -1.055442 16.000000 - 9 ob 1 T2117 OB43 9 -1.055442 16.000000 - 10 ob 1 T2117 OB12 10 -1.055442 16.000000 - 11 st 1 T2117 ST3 11 2.100000 28.090000 - 12 st 1 T2117 ST1 12 2.100000 28.090000 - 13 st 1 T2117 ST2 13 2.100000 28.090000 - 14 st 1 T2117 ST4 14 2.100000 28.090000 - 15 obos 1 T2117 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2117 OB55 16 -1.055442 16.000000 - 17 obts 1 T2117 OBT66 17 -1.174242 16.000000 - 18 obts 1 T2117 OBT88 18 -1.174242 16.000000 - 19 obts 1 T2117 OBT67 19 -1.174242 16.000000 - 20 obts 1 T2117 OBT85 20 -1.174242 16.000000 - 21 obts 1 T2117 OBT65 21 -1.174242 16.000000 - 22 obts 1 T2117 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2117 OBT87 23 -1.174242 16.000000 - 24 obts 1 T2117 OBT56 24 -1.174242 16.000000 - 25 st 1 T2117 ST7 25 2.100000 28.090000 - 26 st 1 T2117 ST5 26 2.100000 28.090000 - 27 at 1 T2117 AT6 27 1.575000 26.980000 - 28 at 1 T2117 AT8 28 1.575000 26.980000 - 29 ho 1 T2117 HO1 29 0.425000 1.008000 - 30 ho 1 T2117 HO2 30 0.425000 1.008000 - 31 ho 1 T2117 HO4 31 0.425000 1.008000 - 32 ho 1 T2117 HO3 32 0.425000 1.008000 - 33 ohs 1 T2117 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2117 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2117 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2117 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2117 MGO4 37 1.360000 24.310000 - 38 feo 1 T2117 FEO2 38 1.575000 55.850000 - 39 feo 1 T2117 FEO1 39 1.575000 55.850000 - 40 feo 1 T2117 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2118.gro b/package/ClayCode/data/data/UCS/TD21/T2118.gro deleted file mode 100644 index e380c723..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2118.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2118 - 40 - 1T2118 OB33 1 0.049 0.285 0.590 - 1T2118 OB11 2 0.312 0.742 0.590 - 1T2118OBT22 3 0.049 0.629 0.590 - 1T2118OBT44 4 0.312 0.172 0.590 - 1T2118OBT23 5 0.009 0.457 0.796 - 1T2118OBT41 6 0.272 0.000 0.796 - 1T2118OBT21 7 -0.127 0.686 0.814 - 1T2118OBT34 8 0.137 0.229 0.814 - 1T2118OBT43 9 0.401 0.229 0.814 - 1T2118OBT12 10 0.137 0.686 0.814 - 1T2118 ST3 11 0.017 0.301 0.753 - 1T2118 ST1 12 0.281 0.758 0.753 - 1T2118 FET2 13 0.017 0.613 0.753 - 1T2118 FET4 14 0.281 0.156 0.753 - 1T2118 OB77 15 0.292 0.285 0.370 - 1T2118 OB55 16 0.029 0.742 0.370 - 1T2118OBT66 17 0.292 0.629 0.370 - 1T2118 OB88 18 0.029 0.172 0.370 - 1T2118OBT67 19 0.333 0.457 0.164 - 1T2118 OB85 20 0.069 0.000 0.164 - 1T2118OBT65 21 0.468 0.686 0.146 - 1T2118 OB78 22 0.204 0.229 0.146 - 1T2118 OB87 23 -0.060 0.229 0.146 - 1T2118OBT56 24 0.204 0.686 0.146 - 1T2118 ST7 25 0.324 0.301 0.207 - 1T2118 ST5 26 0.060 0.758 0.207 - 1T2118 AT6 27 0.324 0.613 0.207 - 1T2118 ST8 28 0.060 0.156 0.207 - 1T2118 HO1 29 0.183 0.000 0.583 - 1T2118 HO2 30 0.447 0.457 0.583 - 1T2118 HO4 31 0.158 0.000 0.377 - 1T2118 HO3 32 0.422 0.457 0.377 - 1T2118 OH1 33 0.084 0.000 0.583 - 1T2118 OH2 34 0.348 0.457 0.583 - 1T2118 OH4 35 0.257 0.000 0.377 - 1T2118 OH3 36 0.521 0.457 0.377 - 1T2118 FEO4 37 0.171 0.152 0.480 - 1T2118 FEO2 38 0.434 0.609 0.480 - 1T2118 FEO1 39 0.171 0.762 0.480 - 1T2118 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2118.itp b/package/ClayCode/data/data/UCS/TD21/T2118.itp deleted file mode 100644 index 7a00402b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2118.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2118 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2118 OB33 1 -1.049975 16.000000 - 2 ob 1 T2118 OB11 2 -1.049975 16.000000 - 3 obts 1 T2118 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2118 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2118 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2118 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2118 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2118 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2118 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2118 OBT12 10 -1.168775 16.000000 - 11 st 1 T2118 ST3 11 2.100000 28.090000 - 12 st 1 T2118 ST1 12 2.100000 28.090000 - 13 fet 1 T2118 FET2 13 1.575000 55.850000 - 14 fet 1 T2118 FET4 14 1.575000 55.850000 - 15 ob 1 T2118 OB77 15 -1.049975 16.000000 - 16 ob 1 T2118 OB55 16 -1.049975 16.000000 - 17 obts 1 T2118 OBT66 17 -1.168775 16.000000 - 18 ob 1 T2118 OB88 18 -1.049975 16.000000 - 19 obts 1 T2118 OBT67 19 -1.168775 16.000000 - 20 ob 1 T2118 OB85 20 -1.049975 16.000000 - 21 obts 1 T2118 OBT65 21 -1.168775 16.000000 - 22 ob 1 T2118 OB78 22 -1.049975 16.000000 - 23 ob 1 T2118 OB87 23 -1.049975 16.000000 - 24 obts 1 T2118 OBT56 24 -1.168775 16.000000 - 25 st 1 T2118 ST7 25 2.100000 28.090000 - 26 st 1 T2118 ST5 26 2.100000 28.090000 - 27 at 1 T2118 AT6 27 1.575000 26.980000 - 28 st 1 T2118 ST8 28 2.100000 28.090000 - 29 ho 1 T2118 HO1 29 0.425000 1.008000 - 30 ho 1 T2118 HO2 30 0.425000 1.008000 - 31 ho 1 T2118 HO4 31 0.425000 1.008000 - 32 ho 1 T2118 HO3 32 0.425000 1.008000 - 33 oh 1 T2118 OH1 33 -0.949975 16.000000 - 34 oh 1 T2118 OH2 34 -0.949975 16.000000 - 35 oh 1 T2118 OH4 35 -0.949975 16.000000 - 36 oh 1 T2118 OH3 36 -0.949975 16.000000 - 37 feo 1 T2118 FEO4 37 1.575000 55.850000 - 38 feo 1 T2118 FEO2 38 1.575000 55.850000 - 39 feo 1 T2118 FEO1 39 1.575000 55.850000 - 40 feo 1 T2118 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2119.gro b/package/ClayCode/data/data/UCS/TD21/T2119.gro deleted file mode 100644 index 8630e46c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2119.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2119 - 40 - 1T2119 OB33 1 0.049 0.285 0.590 - 1T2119 OB11 2 0.312 0.742 0.590 - 1T2119OBT22 3 0.049 0.629 0.590 - 1T2119 OB44 4 0.312 0.172 0.590 - 1T2119OBT23 5 0.009 0.457 0.796 - 1T2119 OB41 6 0.272 0.000 0.796 - 1T2119OBT21 7 -0.127 0.686 0.814 - 1T2119 OB34 8 0.137 0.229 0.814 - 1T2119 OB43 9 0.401 0.229 0.814 - 1T2119OBT12 10 0.137 0.686 0.814 - 1T2119 ST3 11 0.017 0.301 0.753 - 1T2119 ST1 12 0.281 0.758 0.753 - 1T2119 FET2 13 0.017 0.613 0.753 - 1T2119 ST4 14 0.281 0.156 0.753 - 1T2119 OB77 15 0.292 0.285 0.370 - 1T2119 OB55 16 0.029 0.742 0.370 - 1T2119OBT66 17 0.292 0.629 0.370 - 1T2119OBT88 18 0.029 0.172 0.370 - 1T2119OBT67 19 0.333 0.457 0.164 - 1T2119OBT85 20 0.069 0.000 0.164 - 1T2119OBT65 21 0.468 0.686 0.146 - 1T2119OBT78 22 0.204 0.229 0.146 - 1T2119OBT87 23 -0.060 0.229 0.146 - 1T2119OBT56 24 0.204 0.686 0.146 - 1T2119 ST7 25 0.324 0.301 0.207 - 1T2119 ST5 26 0.060 0.758 0.207 - 1T2119 AT6 27 0.324 0.613 0.207 - 1T2119 FET8 28 0.060 0.156 0.207 - 1T2119 HO1 29 0.183 0.000 0.583 - 1T2119 HO2 30 0.447 0.457 0.583 - 1T2119 HO4 31 0.158 0.000 0.377 - 1T2119 HO3 32 0.422 0.457 0.377 - 1T2119 OH1 33 0.084 0.000 0.583 - 1T2119 OH2 34 0.348 0.457 0.583 - 1T2119 OH4 35 0.257 0.000 0.377 - 1T2119 OH3 36 0.521 0.457 0.377 - 1T2119 FEO4 37 0.171 0.152 0.480 - 1T2119 FEO2 38 0.434 0.609 0.480 - 1T2119 FEO1 39 0.171 0.762 0.480 - 1T2119 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2119.itp b/package/ClayCode/data/data/UCS/TD21/T2119.itp deleted file mode 100644 index 7980b801..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2119.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2119 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2119 OB33 1 -1.049975 16.000000 - 2 ob 1 T2119 OB11 2 -1.049975 16.000000 - 3 obts 1 T2119 OBT22 3 -1.168775 16.000000 - 4 ob 1 T2119 OB44 4 -1.049975 16.000000 - 5 obts 1 T2119 OBT23 5 -1.168775 16.000000 - 6 ob 1 T2119 OB41 6 -1.049975 16.000000 - 7 obts 1 T2119 OBT21 7 -1.168775 16.000000 - 8 ob 1 T2119 OB34 8 -1.049975 16.000000 - 9 ob 1 T2119 OB43 9 -1.049975 16.000000 - 10 obts 1 T2119 OBT12 10 -1.168775 16.000000 - 11 st 1 T2119 ST3 11 2.100000 28.090000 - 12 st 1 T2119 ST1 12 2.100000 28.090000 - 13 fet 1 T2119 FET2 13 1.575000 55.850000 - 14 st 1 T2119 ST4 14 2.100000 28.090000 - 15 ob 1 T2119 OB77 15 -1.049975 16.000000 - 16 ob 1 T2119 OB55 16 -1.049975 16.000000 - 17 obts 1 T2119 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2119 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2119 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2119 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2119 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2119 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2119 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2119 OBT56 24 -1.168775 16.000000 - 25 st 1 T2119 ST7 25 2.100000 28.090000 - 26 st 1 T2119 ST5 26 2.100000 28.090000 - 27 at 1 T2119 AT6 27 1.575000 26.980000 - 28 fet 1 T2119 FET8 28 1.575000 55.850000 - 29 ho 1 T2119 HO1 29 0.425000 1.008000 - 30 ho 1 T2119 HO2 30 0.425000 1.008000 - 31 ho 1 T2119 HO4 31 0.425000 1.008000 - 32 ho 1 T2119 HO3 32 0.425000 1.008000 - 33 oh 1 T2119 OH1 33 -0.949975 16.000000 - 34 oh 1 T2119 OH2 34 -0.949975 16.000000 - 35 oh 1 T2119 OH4 35 -0.949975 16.000000 - 36 oh 1 T2119 OH3 36 -0.949975 16.000000 - 37 feo 1 T2119 FEO4 37 1.575000 55.850000 - 38 feo 1 T2119 FEO2 38 1.575000 55.850000 - 39 feo 1 T2119 FEO1 39 1.575000 55.850000 - 40 feo 1 T2119 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2120.gro b/package/ClayCode/data/data/UCS/TD21/T2120.gro deleted file mode 100644 index 53ec9dd7..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2120.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2120 - 40 - 1T2120 OB33 1 0.049 0.285 0.590 - 1T2120 OB11 2 0.312 0.742 0.590 - 1T2120OBT22 3 0.049 0.629 0.590 - 1T2120 OB44 4 0.312 0.172 0.590 - 1T2120OBT23 5 0.009 0.457 0.796 - 1T2120 OB41 6 0.272 0.000 0.796 - 1T2120OBT21 7 -0.127 0.686 0.814 - 1T2120 OB34 8 0.137 0.229 0.814 - 1T2120 OB43 9 0.401 0.229 0.814 - 1T2120OBT12 10 0.137 0.686 0.814 - 1T2120 ST3 11 0.017 0.301 0.753 - 1T2120 ST1 12 0.281 0.758 0.753 - 1T2120 FET2 13 0.017 0.613 0.753 - 1T2120 ST4 14 0.281 0.156 0.753 - 1T2120 OB77 15 0.292 0.285 0.370 - 1T2120 OB55 16 0.029 0.742 0.370 - 1T2120OBT66 17 0.292 0.629 0.370 - 1T2120 OB88 18 0.029 0.172 0.370 - 1T2120OBT67 19 0.333 0.457 0.164 - 1T2120 OB85 20 0.069 0.000 0.164 - 1T2120OBT65 21 0.468 0.686 0.146 - 1T2120 OB78 22 0.204 0.229 0.146 - 1T2120 OB87 23 -0.060 0.229 0.146 - 1T2120OBT56 24 0.204 0.686 0.146 - 1T2120 ST7 25 0.324 0.301 0.207 - 1T2120 ST5 26 0.060 0.758 0.207 - 1T2120 AT6 27 0.324 0.613 0.207 - 1T2120 ST8 28 0.060 0.156 0.207 - 1T2120 HO1 29 0.183 0.000 0.583 - 1T2120 HO2 30 0.447 0.457 0.583 - 1T2120 HO4 31 0.158 0.000 0.377 - 1T2120 HO3 32 0.422 0.457 0.377 - 1T2120 OH1 33 0.084 0.000 0.583 - 1T2120 OH2 34 0.348 0.457 0.583 - 1T2120 OH4 35 0.257 0.000 0.377 - 1T2120 OH3 36 0.521 0.457 0.377 - 1T2120 AO4 37 0.171 0.152 0.480 - 1T2120 FEO2 38 0.434 0.609 0.480 - 1T2120 FEO1 39 0.171 0.762 0.480 - 1T2120 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2120.itp b/package/ClayCode/data/data/UCS/TD21/T2120.itp deleted file mode 100644 index 0105d35a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2120.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2120 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2120 OB33 1 -1.049983 16.000000 - 2 ob 1 T2120 OB11 2 -1.049983 16.000000 - 3 obts 1 T2120 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2120 OB44 4 -1.049983 16.000000 - 5 obts 1 T2120 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2120 OB41 6 -1.049983 16.000000 - 7 obts 1 T2120 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2120 OB34 8 -1.049983 16.000000 - 9 ob 1 T2120 OB43 9 -1.049983 16.000000 - 10 obts 1 T2120 OBT12 10 -1.168783 16.000000 - 11 st 1 T2120 ST3 11 2.100000 28.090000 - 12 st 1 T2120 ST1 12 2.100000 28.090000 - 13 fet 1 T2120 FET2 13 1.575000 55.850000 - 14 st 1 T2120 ST4 14 2.100000 28.090000 - 15 ob 1 T2120 OB77 15 -1.049983 16.000000 - 16 ob 1 T2120 OB55 16 -1.049983 16.000000 - 17 obts 1 T2120 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2120 OB88 18 -1.049983 16.000000 - 19 obts 1 T2120 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2120 OB85 20 -1.049983 16.000000 - 21 obts 1 T2120 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2120 OB78 22 -1.049983 16.000000 - 23 ob 1 T2120 OB87 23 -1.049983 16.000000 - 24 obts 1 T2120 OBT56 24 -1.168783 16.000000 - 25 st 1 T2120 ST7 25 2.100000 28.090000 - 26 st 1 T2120 ST5 26 2.100000 28.090000 - 27 at 1 T2120 AT6 27 1.575000 26.980000 - 28 st 1 T2120 ST8 28 2.100000 28.090000 - 29 ho 1 T2120 HO1 29 0.425000 1.008000 - 30 ho 1 T2120 HO2 30 0.425000 1.008000 - 31 ho 1 T2120 HO4 31 0.425000 1.008000 - 32 ho 1 T2120 HO3 32 0.425000 1.008000 - 33 oh 1 T2120 OH1 33 -0.949985 16.000000 - 34 oh 1 T2120 OH2 34 -0.949985 16.000000 - 35 oh 1 T2120 OH4 35 -0.949985 16.000000 - 36 oh 1 T2120 OH3 36 -0.949985 16.000000 - 37 ao 1 T2120 AO4 37 1.575000 26.980000 - 38 feo 1 T2120 FEO2 38 1.575000 55.850000 - 39 feo 1 T2120 FEO1 39 1.575000 55.850000 - 40 feo 1 T2120 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2121.gro b/package/ClayCode/data/data/UCS/TD21/T2121.gro deleted file mode 100644 index 024bd165..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2121.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2121 - 40 - 1T2121OBO33 1 0.049 0.285 0.590 - 1T2121 OB11 2 0.312 0.742 0.590 - 1T2121OBT22 3 0.049 0.629 0.590 - 1T2121OBO44 4 0.312 0.172 0.590 - 1T2121OBT23 5 0.009 0.457 0.796 - 1T2121 OB41 6 0.272 0.000 0.796 - 1T2121OBT21 7 -0.127 0.686 0.814 - 1T2121 OB34 8 0.137 0.229 0.814 - 1T2121 OB43 9 0.401 0.229 0.814 - 1T2121OBT12 10 0.137 0.686 0.814 - 1T2121 ST3 11 0.017 0.301 0.753 - 1T2121 ST1 12 0.281 0.758 0.753 - 1T2121 FET2 13 0.017 0.613 0.753 - 1T2121 ST4 14 0.281 0.156 0.753 - 1T2121OBO77 15 0.292 0.285 0.370 - 1T2121 OB55 16 0.029 0.742 0.370 - 1T2121OBT66 17 0.292 0.629 0.370 - 1T2121OBO88 18 0.029 0.172 0.370 - 1T2121OBT67 19 0.333 0.457 0.164 - 1T2121 OB85 20 0.069 0.000 0.164 - 1T2121OBT65 21 0.468 0.686 0.146 - 1T2121 OB78 22 0.204 0.229 0.146 - 1T2121 OB87 23 -0.060 0.229 0.146 - 1T2121OBT56 24 0.204 0.686 0.146 - 1T2121 ST7 25 0.324 0.301 0.207 - 1T2121 ST5 26 0.060 0.758 0.207 - 1T2121 AT6 27 0.324 0.613 0.207 - 1T2121 ST8 28 0.060 0.156 0.207 - 1T2121 HO1 29 0.183 0.000 0.583 - 1T2121 HO2 30 0.447 0.457 0.583 - 1T2121 HO4 31 0.158 0.000 0.377 - 1T2121 HO3 32 0.422 0.457 0.377 - 1T2121 OHS1 33 0.084 0.000 0.583 - 1T2121 OH2 34 0.348 0.457 0.583 - 1T2121 OHS4 35 0.257 0.000 0.377 - 1T2121 OH3 36 0.521 0.457 0.377 - 1T2121 FE24 37 0.171 0.152 0.480 - 1T2121 FEO2 38 0.434 0.609 0.480 - 1T2121 FEO1 39 0.171 0.762 0.480 - 1T2121 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2121.itp b/package/ClayCode/data/data/UCS/TD21/T2121.itp deleted file mode 100644 index 7f57f037..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2121.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2121 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2121 OBO33 1 -1.180792 16.000000 - 2 ob 1 T2121 OB11 2 -1.049992 16.000000 - 3 obts 1 T2121 OBT22 3 -1.168792 16.000000 - 4 obos 1 T2121 OBO44 4 -1.180792 16.000000 - 5 obts 1 T2121 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2121 OB41 6 -1.049992 16.000000 - 7 obts 1 T2121 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2121 OB34 8 -1.049992 16.000000 - 9 ob 1 T2121 OB43 9 -1.049992 16.000000 - 10 obts 1 T2121 OBT12 10 -1.168792 16.000000 - 11 st 1 T2121 ST3 11 2.100000 28.090000 - 12 st 1 T2121 ST1 12 2.100000 28.090000 - 13 fet 1 T2121 FET2 13 1.575000 55.850000 - 14 st 1 T2121 ST4 14 2.100000 28.090000 - 15 obos 1 T2121 OBO77 15 -1.180792 16.000000 - 16 ob 1 T2121 OB55 16 -1.049992 16.000000 - 17 obts 1 T2121 OBT66 17 -1.168792 16.000000 - 18 obos 1 T2121 OBO88 18 -1.180792 16.000000 - 19 obts 1 T2121 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2121 OB85 20 -1.049992 16.000000 - 21 obts 1 T2121 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2121 OB78 22 -1.049992 16.000000 - 23 ob 1 T2121 OB87 23 -1.049992 16.000000 - 24 obts 1 T2121 OBT56 24 -1.168792 16.000000 - 25 st 1 T2121 ST7 25 2.100000 28.090000 - 26 st 1 T2121 ST5 26 2.100000 28.090000 - 27 at 1 T2121 AT6 27 1.575000 26.980000 - 28 st 1 T2121 ST8 28 2.100000 28.090000 - 29 ho 1 T2121 HO1 29 0.425000 1.008000 - 30 ho 1 T2121 HO2 30 0.425000 1.008000 - 31 ho 1 T2121 HO4 31 0.425000 1.008000 - 32 ho 1 T2121 HO3 32 0.425000 1.008000 - 33 ohs 1 T2121 OHS1 33 -1.080790 16.000000 - 34 oh 1 T2121 OH2 34 -0.949990 16.000000 - 35 ohs 1 T2121 OHS4 35 -1.080790 16.000000 - 36 oh 1 T2121 OH3 36 -0.949990 16.000000 - 37 fe2 1 T2121 FE24 37 1.360000 55.850000 - 38 feo 1 T2121 FEO2 38 1.575000 55.850000 - 39 feo 1 T2121 FEO1 39 1.575000 55.850000 - 40 feo 1 T2121 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2122.gro b/package/ClayCode/data/data/UCS/TD21/T2122.gro deleted file mode 100644 index 60c6fe9e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2122.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2122 - 40 - 1T2122OBO33 1 0.049 0.285 0.590 - 1T2122 OB11 2 0.312 0.742 0.590 - 1T2122OBT22 3 0.049 0.629 0.590 - 1T2122OBO44 4 0.312 0.172 0.590 - 1T2122OBT23 5 0.009 0.457 0.796 - 1T2122 OB41 6 0.272 0.000 0.796 - 1T2122OBT21 7 -0.127 0.686 0.814 - 1T2122 OB34 8 0.137 0.229 0.814 - 1T2122 OB43 9 0.401 0.229 0.814 - 1T2122OBT12 10 0.137 0.686 0.814 - 1T2122 ST3 11 0.017 0.301 0.753 - 1T2122 ST1 12 0.281 0.758 0.753 - 1T2122 FET2 13 0.017 0.613 0.753 - 1T2122 ST4 14 0.281 0.156 0.753 - 1T2122OBO77 15 0.292 0.285 0.370 - 1T2122 OB55 16 0.029 0.742 0.370 - 1T2122OBT66 17 0.292 0.629 0.370 - 1T2122OBO88 18 0.029 0.172 0.370 - 1T2122OBT67 19 0.333 0.457 0.164 - 1T2122 OB85 20 0.069 0.000 0.164 - 1T2122OBT65 21 0.468 0.686 0.146 - 1T2122 OB78 22 0.204 0.229 0.146 - 1T2122 OB87 23 -0.060 0.229 0.146 - 1T2122OBT56 24 0.204 0.686 0.146 - 1T2122 ST7 25 0.324 0.301 0.207 - 1T2122 ST5 26 0.060 0.758 0.207 - 1T2122 AT6 27 0.324 0.613 0.207 - 1T2122 ST8 28 0.060 0.156 0.207 - 1T2122 HO1 29 0.183 0.000 0.583 - 1T2122 HO2 30 0.447 0.457 0.583 - 1T2122 HO4 31 0.158 0.000 0.377 - 1T2122 HO3 32 0.422 0.457 0.377 - 1T2122 OHS1 33 0.084 0.000 0.583 - 1T2122 OH2 34 0.348 0.457 0.583 - 1T2122 OHS4 35 0.257 0.000 0.377 - 1T2122 OH3 36 0.521 0.457 0.377 - 1T2122 MGO4 37 0.171 0.152 0.480 - 1T2122 FEO2 38 0.434 0.609 0.480 - 1T2122 FEO1 39 0.171 0.762 0.480 - 1T2122 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2122.itp b/package/ClayCode/data/data/UCS/TD21/T2122.itp deleted file mode 100644 index bee9ae95..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2122.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2122 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2122 OBO33 1 -1.180792 16.000000 - 2 ob 1 T2122 OB11 2 -1.049992 16.000000 - 3 obts 1 T2122 OBT22 3 -1.168792 16.000000 - 4 obos 1 T2122 OBO44 4 -1.180792 16.000000 - 5 obts 1 T2122 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2122 OB41 6 -1.049992 16.000000 - 7 obts 1 T2122 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2122 OB34 8 -1.049992 16.000000 - 9 ob 1 T2122 OB43 9 -1.049992 16.000000 - 10 obts 1 T2122 OBT12 10 -1.168792 16.000000 - 11 st 1 T2122 ST3 11 2.100000 28.090000 - 12 st 1 T2122 ST1 12 2.100000 28.090000 - 13 fet 1 T2122 FET2 13 1.575000 55.850000 - 14 st 1 T2122 ST4 14 2.100000 28.090000 - 15 obos 1 T2122 OBO77 15 -1.180792 16.000000 - 16 ob 1 T2122 OB55 16 -1.049992 16.000000 - 17 obts 1 T2122 OBT66 17 -1.168792 16.000000 - 18 obos 1 T2122 OBO88 18 -1.180792 16.000000 - 19 obts 1 T2122 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2122 OB85 20 -1.049992 16.000000 - 21 obts 1 T2122 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2122 OB78 22 -1.049992 16.000000 - 23 ob 1 T2122 OB87 23 -1.049992 16.000000 - 24 obts 1 T2122 OBT56 24 -1.168792 16.000000 - 25 st 1 T2122 ST7 25 2.100000 28.090000 - 26 st 1 T2122 ST5 26 2.100000 28.090000 - 27 at 1 T2122 AT6 27 1.575000 26.980000 - 28 st 1 T2122 ST8 28 2.100000 28.090000 - 29 ho 1 T2122 HO1 29 0.425000 1.008000 - 30 ho 1 T2122 HO2 30 0.425000 1.008000 - 31 ho 1 T2122 HO4 31 0.425000 1.008000 - 32 ho 1 T2122 HO3 32 0.425000 1.008000 - 33 ohs 1 T2122 OHS1 33 -1.080790 16.000000 - 34 oh 1 T2122 OH2 34 -0.949990 16.000000 - 35 ohs 1 T2122 OHS4 35 -1.080790 16.000000 - 36 oh 1 T2122 OH3 36 -0.949990 16.000000 - 37 mgo 1 T2122 MGO4 37 1.360000 24.310000 - 38 feo 1 T2122 FEO2 38 1.575000 55.850000 - 39 feo 1 T2122 FEO1 39 1.575000 55.850000 - 40 feo 1 T2122 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2123.gro b/package/ClayCode/data/data/UCS/TD21/T2123.gro deleted file mode 100644 index 58171fff..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2123.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2123 - 40 - 1T2123 OB33 1 0.049 0.285 0.590 - 1T2123 OB11 2 0.312 0.742 0.590 - 1T2123 OB22 3 0.049 0.629 0.590 - 1T2123OBT44 4 0.312 0.172 0.590 - 1T2123 OB23 5 0.009 0.457 0.796 - 1T2123OBT41 6 0.272 0.000 0.796 - 1T2123 OB21 7 -0.127 0.686 0.814 - 1T2123OBT34 8 0.137 0.229 0.814 - 1T2123OBT43 9 0.401 0.229 0.814 - 1T2123 OB12 10 0.137 0.686 0.814 - 1T2123 ST3 11 0.017 0.301 0.753 - 1T2123 ST1 12 0.281 0.758 0.753 - 1T2123 ST2 13 0.017 0.613 0.753 - 1T2123 FET4 14 0.281 0.156 0.753 - 1T2123 OB77 15 0.292 0.285 0.370 - 1T2123 OB55 16 0.029 0.742 0.370 - 1T2123OBT66 17 0.292 0.629 0.370 - 1T2123OBT88 18 0.029 0.172 0.370 - 1T2123OBT67 19 0.333 0.457 0.164 - 1T2123OBT85 20 0.069 0.000 0.164 - 1T2123OBT65 21 0.468 0.686 0.146 - 1T2123OBT78 22 0.204 0.229 0.146 - 1T2123OBT87 23 -0.060 0.229 0.146 - 1T2123OBT56 24 0.204 0.686 0.146 - 1T2123 ST7 25 0.324 0.301 0.207 - 1T2123 ST5 26 0.060 0.758 0.207 - 1T2123 AT6 27 0.324 0.613 0.207 - 1T2123 FET8 28 0.060 0.156 0.207 - 1T2123 HO1 29 0.183 0.000 0.583 - 1T2123 HO2 30 0.447 0.457 0.583 - 1T2123 HO4 31 0.158 0.000 0.377 - 1T2123 HO3 32 0.422 0.457 0.377 - 1T2123 OH1 33 0.084 0.000 0.583 - 1T2123 OH2 34 0.348 0.457 0.583 - 1T2123 OH4 35 0.257 0.000 0.377 - 1T2123 OH3 36 0.521 0.457 0.377 - 1T2123 FEO4 37 0.171 0.152 0.480 - 1T2123 FEO2 38 0.434 0.609 0.480 - 1T2123 FEO1 39 0.171 0.762 0.480 - 1T2123 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2123.itp b/package/ClayCode/data/data/UCS/TD21/T2123.itp deleted file mode 100644 index fbe2081e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2123.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2123 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2123 OB33 1 -1.049975 16.000000 - 2 ob 1 T2123 OB11 2 -1.049975 16.000000 - 3 ob 1 T2123 OB22 3 -1.049975 16.000000 - 4 obts 1 T2123 OBT44 4 -1.168775 16.000000 - 5 ob 1 T2123 OB23 5 -1.049975 16.000000 - 6 obts 1 T2123 OBT41 6 -1.168775 16.000000 - 7 ob 1 T2123 OB21 7 -1.049975 16.000000 - 8 obts 1 T2123 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2123 OBT43 9 -1.168775 16.000000 - 10 ob 1 T2123 OB12 10 -1.049975 16.000000 - 11 st 1 T2123 ST3 11 2.100000 28.090000 - 12 st 1 T2123 ST1 12 2.100000 28.090000 - 13 st 1 T2123 ST2 13 2.100000 28.090000 - 14 fet 1 T2123 FET4 14 1.575000 55.850000 - 15 ob 1 T2123 OB77 15 -1.049975 16.000000 - 16 ob 1 T2123 OB55 16 -1.049975 16.000000 - 17 obts 1 T2123 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2123 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2123 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2123 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2123 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2123 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2123 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2123 OBT56 24 -1.168775 16.000000 - 25 st 1 T2123 ST7 25 2.100000 28.090000 - 26 st 1 T2123 ST5 26 2.100000 28.090000 - 27 at 1 T2123 AT6 27 1.575000 26.980000 - 28 fet 1 T2123 FET8 28 1.575000 55.850000 - 29 ho 1 T2123 HO1 29 0.425000 1.008000 - 30 ho 1 T2123 HO2 30 0.425000 1.008000 - 31 ho 1 T2123 HO4 31 0.425000 1.008000 - 32 ho 1 T2123 HO3 32 0.425000 1.008000 - 33 oh 1 T2123 OH1 33 -0.949975 16.000000 - 34 oh 1 T2123 OH2 34 -0.949975 16.000000 - 35 oh 1 T2123 OH4 35 -0.949975 16.000000 - 36 oh 1 T2123 OH3 36 -0.949975 16.000000 - 37 feo 1 T2123 FEO4 37 1.575000 55.850000 - 38 feo 1 T2123 FEO2 38 1.575000 55.850000 - 39 feo 1 T2123 FEO1 39 1.575000 55.850000 - 40 feo 1 T2123 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2124.gro b/package/ClayCode/data/data/UCS/TD21/T2124.gro deleted file mode 100644 index 4c554e1c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2124.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2124 - 40 - 1T2124 OB33 1 0.049 0.285 0.590 - 1T2124 OB11 2 0.312 0.742 0.590 - 1T2124 OB22 3 0.049 0.629 0.590 - 1T2124OBT44 4 0.312 0.172 0.590 - 1T2124 OB23 5 0.009 0.457 0.796 - 1T2124OBT41 6 0.272 0.000 0.796 - 1T2124 OB21 7 -0.127 0.686 0.814 - 1T2124OBT34 8 0.137 0.229 0.814 - 1T2124OBT43 9 0.401 0.229 0.814 - 1T2124 OB12 10 0.137 0.686 0.814 - 1T2124 ST3 11 0.017 0.301 0.753 - 1T2124 ST1 12 0.281 0.758 0.753 - 1T2124 ST2 13 0.017 0.613 0.753 - 1T2124 FET4 14 0.281 0.156 0.753 - 1T2124 OB77 15 0.292 0.285 0.370 - 1T2124 OB55 16 0.029 0.742 0.370 - 1T2124OBT66 17 0.292 0.629 0.370 - 1T2124 OB88 18 0.029 0.172 0.370 - 1T2124OBT67 19 0.333 0.457 0.164 - 1T2124 OB85 20 0.069 0.000 0.164 - 1T2124OBT65 21 0.468 0.686 0.146 - 1T2124 OB78 22 0.204 0.229 0.146 - 1T2124 OB87 23 -0.060 0.229 0.146 - 1T2124OBT56 24 0.204 0.686 0.146 - 1T2124 ST7 25 0.324 0.301 0.207 - 1T2124 ST5 26 0.060 0.758 0.207 - 1T2124 AT6 27 0.324 0.613 0.207 - 1T2124 ST8 28 0.060 0.156 0.207 - 1T2124 HO1 29 0.183 0.000 0.583 - 1T2124 HO2 30 0.447 0.457 0.583 - 1T2124 HO4 31 0.158 0.000 0.377 - 1T2124 HO3 32 0.422 0.457 0.377 - 1T2124 OH1 33 0.084 0.000 0.583 - 1T2124 OH2 34 0.348 0.457 0.583 - 1T2124 OH4 35 0.257 0.000 0.377 - 1T2124 OH3 36 0.521 0.457 0.377 - 1T2124 AO4 37 0.171 0.152 0.480 - 1T2124 FEO2 38 0.434 0.609 0.480 - 1T2124 FEO1 39 0.171 0.762 0.480 - 1T2124 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2124.itp b/package/ClayCode/data/data/UCS/TD21/T2124.itp deleted file mode 100644 index 793ead71..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2124.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2124 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2124 OB33 1 -1.049983 16.000000 - 2 ob 1 T2124 OB11 2 -1.049983 16.000000 - 3 ob 1 T2124 OB22 3 -1.049983 16.000000 - 4 obts 1 T2124 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2124 OB23 5 -1.049983 16.000000 - 6 obts 1 T2124 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2124 OB21 7 -1.049983 16.000000 - 8 obts 1 T2124 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2124 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2124 OB12 10 -1.049983 16.000000 - 11 st 1 T2124 ST3 11 2.100000 28.090000 - 12 st 1 T2124 ST1 12 2.100000 28.090000 - 13 st 1 T2124 ST2 13 2.100000 28.090000 - 14 fet 1 T2124 FET4 14 1.575000 55.850000 - 15 ob 1 T2124 OB77 15 -1.049983 16.000000 - 16 ob 1 T2124 OB55 16 -1.049983 16.000000 - 17 obts 1 T2124 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2124 OB88 18 -1.049983 16.000000 - 19 obts 1 T2124 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2124 OB85 20 -1.049983 16.000000 - 21 obts 1 T2124 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2124 OB78 22 -1.049983 16.000000 - 23 ob 1 T2124 OB87 23 -1.049983 16.000000 - 24 obts 1 T2124 OBT56 24 -1.168783 16.000000 - 25 st 1 T2124 ST7 25 2.100000 28.090000 - 26 st 1 T2124 ST5 26 2.100000 28.090000 - 27 at 1 T2124 AT6 27 1.575000 26.980000 - 28 st 1 T2124 ST8 28 2.100000 28.090000 - 29 ho 1 T2124 HO1 29 0.425000 1.008000 - 30 ho 1 T2124 HO2 30 0.425000 1.008000 - 31 ho 1 T2124 HO4 31 0.425000 1.008000 - 32 ho 1 T2124 HO3 32 0.425000 1.008000 - 33 oh 1 T2124 OH1 33 -0.949985 16.000000 - 34 oh 1 T2124 OH2 34 -0.949985 16.000000 - 35 oh 1 T2124 OH4 35 -0.949985 16.000000 - 36 oh 1 T2124 OH3 36 -0.949985 16.000000 - 37 ao 1 T2124 AO4 37 1.575000 26.980000 - 38 feo 1 T2124 FEO2 38 1.575000 55.850000 - 39 feo 1 T2124 FEO1 39 1.575000 55.850000 - 40 feo 1 T2124 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2125.gro b/package/ClayCode/data/data/UCS/TD21/T2125.gro deleted file mode 100644 index f3566c49..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2125.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2125 - 40 - 1T2125OBO33 1 0.049 0.285 0.590 - 1T2125 OB11 2 0.312 0.742 0.590 - 1T2125 OB22 3 0.049 0.629 0.590 - 1T2125OBT44 4 0.312 0.172 0.590 - 1T2125 OB23 5 0.009 0.457 0.796 - 1T2125OBT41 6 0.272 0.000 0.796 - 1T2125 OB21 7 -0.127 0.686 0.814 - 1T2125OBT34 8 0.137 0.229 0.814 - 1T2125OBT43 9 0.401 0.229 0.814 - 1T2125 OB12 10 0.137 0.686 0.814 - 1T2125 ST3 11 0.017 0.301 0.753 - 1T2125 ST1 12 0.281 0.758 0.753 - 1T2125 ST2 13 0.017 0.613 0.753 - 1T2125 FET4 14 0.281 0.156 0.753 - 1T2125OBO77 15 0.292 0.285 0.370 - 1T2125 OB55 16 0.029 0.742 0.370 - 1T2125OBT66 17 0.292 0.629 0.370 - 1T2125OBO88 18 0.029 0.172 0.370 - 1T2125OBT67 19 0.333 0.457 0.164 - 1T2125 OB85 20 0.069 0.000 0.164 - 1T2125OBT65 21 0.468 0.686 0.146 - 1T2125 OB78 22 0.204 0.229 0.146 - 1T2125 OB87 23 -0.060 0.229 0.146 - 1T2125OBT56 24 0.204 0.686 0.146 - 1T2125 ST7 25 0.324 0.301 0.207 - 1T2125 ST5 26 0.060 0.758 0.207 - 1T2125 AT6 27 0.324 0.613 0.207 - 1T2125 ST8 28 0.060 0.156 0.207 - 1T2125 HO1 29 0.183 0.000 0.583 - 1T2125 HO2 30 0.447 0.457 0.583 - 1T2125 HO4 31 0.158 0.000 0.377 - 1T2125 HO3 32 0.422 0.457 0.377 - 1T2125 OHS1 33 0.084 0.000 0.583 - 1T2125 OH2 34 0.348 0.457 0.583 - 1T2125 OHS4 35 0.257 0.000 0.377 - 1T2125 OH3 36 0.521 0.457 0.377 - 1T2125 FE24 37 0.171 0.152 0.480 - 1T2125 FEO2 38 0.434 0.609 0.480 - 1T2125 FEO1 39 0.171 0.762 0.480 - 1T2125 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2125.itp b/package/ClayCode/data/data/UCS/TD21/T2125.itp deleted file mode 100644 index 47e6d66d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2125.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2125 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2125 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2125 OB11 2 -1.055442 16.000000 - 3 ob 1 T2125 OB22 3 -1.055442 16.000000 - 4 obts 1 T2125 OBT44 4 -1.174242 16.000000 - 5 ob 1 T2125 OB23 5 -1.055442 16.000000 - 6 obts 1 T2125 OBT41 6 -1.174242 16.000000 - 7 ob 1 T2125 OB21 7 -1.055442 16.000000 - 8 obts 1 T2125 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2125 OBT43 9 -1.174242 16.000000 - 10 ob 1 T2125 OB12 10 -1.055442 16.000000 - 11 st 1 T2125 ST3 11 2.100000 28.090000 - 12 st 1 T2125 ST1 12 2.100000 28.090000 - 13 st 1 T2125 ST2 13 2.100000 28.090000 - 14 fet 1 T2125 FET4 14 1.575000 55.850000 - 15 obos 1 T2125 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2125 OB55 16 -1.055442 16.000000 - 17 obts 1 T2125 OBT66 17 -1.174242 16.000000 - 18 obos 1 T2125 OBO88 18 -1.186242 16.000000 - 19 obts 1 T2125 OBT67 19 -1.174242 16.000000 - 20 ob 1 T2125 OB85 20 -1.055442 16.000000 - 21 obts 1 T2125 OBT65 21 -1.174242 16.000000 - 22 ob 1 T2125 OB78 22 -1.055442 16.000000 - 23 ob 1 T2125 OB87 23 -1.055442 16.000000 - 24 obts 1 T2125 OBT56 24 -1.174242 16.000000 - 25 st 1 T2125 ST7 25 2.100000 28.090000 - 26 st 1 T2125 ST5 26 2.100000 28.090000 - 27 at 1 T2125 AT6 27 1.575000 26.980000 - 28 st 1 T2125 ST8 28 2.100000 28.090000 - 29 ho 1 T2125 HO1 29 0.425000 1.008000 - 30 ho 1 T2125 HO2 30 0.425000 1.008000 - 31 ho 1 T2125 HO4 31 0.425000 1.008000 - 32 ho 1 T2125 HO3 32 0.425000 1.008000 - 33 ohs 1 T2125 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2125 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2125 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2125 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2125 FE24 37 1.360000 55.850000 - 38 feo 1 T2125 FEO2 38 1.575000 55.850000 - 39 feo 1 T2125 FEO1 39 1.575000 55.850000 - 40 feo 1 T2125 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2126.gro b/package/ClayCode/data/data/UCS/TD21/T2126.gro deleted file mode 100644 index 7559b9be..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2126.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2126 - 40 - 1T2126OBO33 1 0.049 0.285 0.590 - 1T2126 OB11 2 0.312 0.742 0.590 - 1T2126 OB22 3 0.049 0.629 0.590 - 1T2126OBT44 4 0.312 0.172 0.590 - 1T2126 OB23 5 0.009 0.457 0.796 - 1T2126OBT41 6 0.272 0.000 0.796 - 1T2126 OB21 7 -0.127 0.686 0.814 - 1T2126OBT34 8 0.137 0.229 0.814 - 1T2126OBT43 9 0.401 0.229 0.814 - 1T2126 OB12 10 0.137 0.686 0.814 - 1T2126 ST3 11 0.017 0.301 0.753 - 1T2126 ST1 12 0.281 0.758 0.753 - 1T2126 ST2 13 0.017 0.613 0.753 - 1T2126 FET4 14 0.281 0.156 0.753 - 1T2126OBO77 15 0.292 0.285 0.370 - 1T2126 OB55 16 0.029 0.742 0.370 - 1T2126OBT66 17 0.292 0.629 0.370 - 1T2126OBO88 18 0.029 0.172 0.370 - 1T2126OBT67 19 0.333 0.457 0.164 - 1T2126 OB85 20 0.069 0.000 0.164 - 1T2126OBT65 21 0.468 0.686 0.146 - 1T2126 OB78 22 0.204 0.229 0.146 - 1T2126 OB87 23 -0.060 0.229 0.146 - 1T2126OBT56 24 0.204 0.686 0.146 - 1T2126 ST7 25 0.324 0.301 0.207 - 1T2126 ST5 26 0.060 0.758 0.207 - 1T2126 AT6 27 0.324 0.613 0.207 - 1T2126 ST8 28 0.060 0.156 0.207 - 1T2126 HO1 29 0.183 0.000 0.583 - 1T2126 HO2 30 0.447 0.457 0.583 - 1T2126 HO4 31 0.158 0.000 0.377 - 1T2126 HO3 32 0.422 0.457 0.377 - 1T2126 OHS1 33 0.084 0.000 0.583 - 1T2126 OH2 34 0.348 0.457 0.583 - 1T2126 OHS4 35 0.257 0.000 0.377 - 1T2126 OH3 36 0.521 0.457 0.377 - 1T2126 MGO4 37 0.171 0.152 0.480 - 1T2126 FEO2 38 0.434 0.609 0.480 - 1T2126 FEO1 39 0.171 0.762 0.480 - 1T2126 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2126.itp b/package/ClayCode/data/data/UCS/TD21/T2126.itp deleted file mode 100644 index 885faaf6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2126.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2126 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2126 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2126 OB11 2 -1.055442 16.000000 - 3 ob 1 T2126 OB22 3 -1.055442 16.000000 - 4 obts 1 T2126 OBT44 4 -1.174242 16.000000 - 5 ob 1 T2126 OB23 5 -1.055442 16.000000 - 6 obts 1 T2126 OBT41 6 -1.174242 16.000000 - 7 ob 1 T2126 OB21 7 -1.055442 16.000000 - 8 obts 1 T2126 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2126 OBT43 9 -1.174242 16.000000 - 10 ob 1 T2126 OB12 10 -1.055442 16.000000 - 11 st 1 T2126 ST3 11 2.100000 28.090000 - 12 st 1 T2126 ST1 12 2.100000 28.090000 - 13 st 1 T2126 ST2 13 2.100000 28.090000 - 14 fet 1 T2126 FET4 14 1.575000 55.850000 - 15 obos 1 T2126 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2126 OB55 16 -1.055442 16.000000 - 17 obts 1 T2126 OBT66 17 -1.174242 16.000000 - 18 obos 1 T2126 OBO88 18 -1.186242 16.000000 - 19 obts 1 T2126 OBT67 19 -1.174242 16.000000 - 20 ob 1 T2126 OB85 20 -1.055442 16.000000 - 21 obts 1 T2126 OBT65 21 -1.174242 16.000000 - 22 ob 1 T2126 OB78 22 -1.055442 16.000000 - 23 ob 1 T2126 OB87 23 -1.055442 16.000000 - 24 obts 1 T2126 OBT56 24 -1.174242 16.000000 - 25 st 1 T2126 ST7 25 2.100000 28.090000 - 26 st 1 T2126 ST5 26 2.100000 28.090000 - 27 at 1 T2126 AT6 27 1.575000 26.980000 - 28 st 1 T2126 ST8 28 2.100000 28.090000 - 29 ho 1 T2126 HO1 29 0.425000 1.008000 - 30 ho 1 T2126 HO2 30 0.425000 1.008000 - 31 ho 1 T2126 HO4 31 0.425000 1.008000 - 32 ho 1 T2126 HO3 32 0.425000 1.008000 - 33 ohs 1 T2126 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2126 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2126 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2126 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2126 MGO4 37 1.360000 24.310000 - 38 feo 1 T2126 FEO2 38 1.575000 55.850000 - 39 feo 1 T2126 FEO1 39 1.575000 55.850000 - 40 feo 1 T2126 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2127.gro b/package/ClayCode/data/data/UCS/TD21/T2127.gro deleted file mode 100644 index 4852be03..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2127.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2127 - 40 - 1T2127 OB33 1 0.049 0.285 0.590 - 1T2127 OB11 2 0.312 0.742 0.590 - 1T2127 OB22 3 0.049 0.629 0.590 - 1T2127 OB44 4 0.312 0.172 0.590 - 1T2127 OB23 5 0.009 0.457 0.796 - 1T2127 OB41 6 0.272 0.000 0.796 - 1T2127 OB21 7 -0.127 0.686 0.814 - 1T2127 OB34 8 0.137 0.229 0.814 - 1T2127 OB43 9 0.401 0.229 0.814 - 1T2127 OB12 10 0.137 0.686 0.814 - 1T2127 ST3 11 0.017 0.301 0.753 - 1T2127 ST1 12 0.281 0.758 0.753 - 1T2127 ST2 13 0.017 0.613 0.753 - 1T2127 ST4 14 0.281 0.156 0.753 - 1T2127 OB77 15 0.292 0.285 0.370 - 1T2127 OB55 16 0.029 0.742 0.370 - 1T2127OBT66 17 0.292 0.629 0.370 - 1T2127OBT88 18 0.029 0.172 0.370 - 1T2127OBT67 19 0.333 0.457 0.164 - 1T2127OBT85 20 0.069 0.000 0.164 - 1T2127OBT65 21 0.468 0.686 0.146 - 1T2127OBT78 22 0.204 0.229 0.146 - 1T2127OBT87 23 -0.060 0.229 0.146 - 1T2127OBT56 24 0.204 0.686 0.146 - 1T2127 ST7 25 0.324 0.301 0.207 - 1T2127 ST5 26 0.060 0.758 0.207 - 1T2127 AT6 27 0.324 0.613 0.207 - 1T2127 FET8 28 0.060 0.156 0.207 - 1T2127 HO1 29 0.183 0.000 0.583 - 1T2127 HO2 30 0.447 0.457 0.583 - 1T2127 HO4 31 0.158 0.000 0.377 - 1T2127 HO3 32 0.422 0.457 0.377 - 1T2127 OH1 33 0.084 0.000 0.583 - 1T2127 OH2 34 0.348 0.457 0.583 - 1T2127 OH4 35 0.257 0.000 0.377 - 1T2127 OH3 36 0.521 0.457 0.377 - 1T2127 AO4 37 0.171 0.152 0.480 - 1T2127 FEO2 38 0.434 0.609 0.480 - 1T2127 FEO1 39 0.171 0.762 0.480 - 1T2127 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2127.itp b/package/ClayCode/data/data/UCS/TD21/T2127.itp deleted file mode 100644 index 1bb030db..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2127.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2127 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2127 OB33 1 -1.049983 16.000000 - 2 ob 1 T2127 OB11 2 -1.049983 16.000000 - 3 ob 1 T2127 OB22 3 -1.049983 16.000000 - 4 ob 1 T2127 OB44 4 -1.049983 16.000000 - 5 ob 1 T2127 OB23 5 -1.049983 16.000000 - 6 ob 1 T2127 OB41 6 -1.049983 16.000000 - 7 ob 1 T2127 OB21 7 -1.049983 16.000000 - 8 ob 1 T2127 OB34 8 -1.049983 16.000000 - 9 ob 1 T2127 OB43 9 -1.049983 16.000000 - 10 ob 1 T2127 OB12 10 -1.049983 16.000000 - 11 st 1 T2127 ST3 11 2.100000 28.090000 - 12 st 1 T2127 ST1 12 2.100000 28.090000 - 13 st 1 T2127 ST2 13 2.100000 28.090000 - 14 st 1 T2127 ST4 14 2.100000 28.090000 - 15 ob 1 T2127 OB77 15 -1.049983 16.000000 - 16 ob 1 T2127 OB55 16 -1.049983 16.000000 - 17 obts 1 T2127 OBT66 17 -1.168783 16.000000 - 18 obts 1 T2127 OBT88 18 -1.168783 16.000000 - 19 obts 1 T2127 OBT67 19 -1.168783 16.000000 - 20 obts 1 T2127 OBT85 20 -1.168783 16.000000 - 21 obts 1 T2127 OBT65 21 -1.168783 16.000000 - 22 obts 1 T2127 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2127 OBT87 23 -1.168783 16.000000 - 24 obts 1 T2127 OBT56 24 -1.168783 16.000000 - 25 st 1 T2127 ST7 25 2.100000 28.090000 - 26 st 1 T2127 ST5 26 2.100000 28.090000 - 27 at 1 T2127 AT6 27 1.575000 26.980000 - 28 fet 1 T2127 FET8 28 1.575000 55.850000 - 29 ho 1 T2127 HO1 29 0.425000 1.008000 - 30 ho 1 T2127 HO2 30 0.425000 1.008000 - 31 ho 1 T2127 HO4 31 0.425000 1.008000 - 32 ho 1 T2127 HO3 32 0.425000 1.008000 - 33 oh 1 T2127 OH1 33 -0.949985 16.000000 - 34 oh 1 T2127 OH2 34 -0.949985 16.000000 - 35 oh 1 T2127 OH4 35 -0.949985 16.000000 - 36 oh 1 T2127 OH3 36 -0.949985 16.000000 - 37 ao 1 T2127 AO4 37 1.575000 26.980000 - 38 feo 1 T2127 FEO2 38 1.575000 55.850000 - 39 feo 1 T2127 FEO1 39 1.575000 55.850000 - 40 feo 1 T2127 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2128.gro b/package/ClayCode/data/data/UCS/TD21/T2128.gro deleted file mode 100644 index 10790abb..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2128.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2128 - 40 - 1T2128OBO33 1 0.049 0.285 0.590 - 1T2128 OB11 2 0.312 0.742 0.590 - 1T2128 OB22 3 0.049 0.629 0.590 - 1T2128OBO44 4 0.312 0.172 0.590 - 1T2128 OB23 5 0.009 0.457 0.796 - 1T2128 OB41 6 0.272 0.000 0.796 - 1T2128 OB21 7 -0.127 0.686 0.814 - 1T2128 OB34 8 0.137 0.229 0.814 - 1T2128 OB43 9 0.401 0.229 0.814 - 1T2128 OB12 10 0.137 0.686 0.814 - 1T2128 ST3 11 0.017 0.301 0.753 - 1T2128 ST1 12 0.281 0.758 0.753 - 1T2128 ST2 13 0.017 0.613 0.753 - 1T2128 ST4 14 0.281 0.156 0.753 - 1T2128OBO77 15 0.292 0.285 0.370 - 1T2128 OB55 16 0.029 0.742 0.370 - 1T2128OBT66 17 0.292 0.629 0.370 - 1T2128OBT88 18 0.029 0.172 0.370 - 1T2128OBT67 19 0.333 0.457 0.164 - 1T2128OBT85 20 0.069 0.000 0.164 - 1T2128OBT65 21 0.468 0.686 0.146 - 1T2128OBT78 22 0.204 0.229 0.146 - 1T2128OBT87 23 -0.060 0.229 0.146 - 1T2128OBT56 24 0.204 0.686 0.146 - 1T2128 ST7 25 0.324 0.301 0.207 - 1T2128 ST5 26 0.060 0.758 0.207 - 1T2128 AT6 27 0.324 0.613 0.207 - 1T2128 FET8 28 0.060 0.156 0.207 - 1T2128 HO1 29 0.183 0.000 0.583 - 1T2128 HO2 30 0.447 0.457 0.583 - 1T2128 HO4 31 0.158 0.000 0.377 - 1T2128 HO3 32 0.422 0.457 0.377 - 1T2128 OHS1 33 0.084 0.000 0.583 - 1T2128 OH2 34 0.348 0.457 0.583 - 1T2128 OHS4 35 0.257 0.000 0.377 - 1T2128 OH3 36 0.521 0.457 0.377 - 1T2128 FE24 37 0.171 0.152 0.480 - 1T2128 FEO2 38 0.434 0.609 0.480 - 1T2128 FEO1 39 0.171 0.762 0.480 - 1T2128 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2128.itp b/package/ClayCode/data/data/UCS/TD21/T2128.itp deleted file mode 100644 index b9ab8586..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2128.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2128 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2128 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2128 OB11 2 -1.055442 16.000000 - 3 ob 1 T2128 OB22 3 -1.055442 16.000000 - 4 obos 1 T2128 OBO44 4 -1.186242 16.000000 - 5 ob 1 T2128 OB23 5 -1.055442 16.000000 - 6 ob 1 T2128 OB41 6 -1.055442 16.000000 - 7 ob 1 T2128 OB21 7 -1.055442 16.000000 - 8 ob 1 T2128 OB34 8 -1.055442 16.000000 - 9 ob 1 T2128 OB43 9 -1.055442 16.000000 - 10 ob 1 T2128 OB12 10 -1.055442 16.000000 - 11 st 1 T2128 ST3 11 2.100000 28.090000 - 12 st 1 T2128 ST1 12 2.100000 28.090000 - 13 st 1 T2128 ST2 13 2.100000 28.090000 - 14 st 1 T2128 ST4 14 2.100000 28.090000 - 15 obos 1 T2128 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2128 OB55 16 -1.055442 16.000000 - 17 obts 1 T2128 OBT66 17 -1.174242 16.000000 - 18 obts 1 T2128 OBT88 18 -1.174242 16.000000 - 19 obts 1 T2128 OBT67 19 -1.174242 16.000000 - 20 obts 1 T2128 OBT85 20 -1.174242 16.000000 - 21 obts 1 T2128 OBT65 21 -1.174242 16.000000 - 22 obts 1 T2128 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2128 OBT87 23 -1.174242 16.000000 - 24 obts 1 T2128 OBT56 24 -1.174242 16.000000 - 25 st 1 T2128 ST7 25 2.100000 28.090000 - 26 st 1 T2128 ST5 26 2.100000 28.090000 - 27 at 1 T2128 AT6 27 1.575000 26.980000 - 28 fet 1 T2128 FET8 28 1.575000 55.850000 - 29 ho 1 T2128 HO1 29 0.425000 1.008000 - 30 ho 1 T2128 HO2 30 0.425000 1.008000 - 31 ho 1 T2128 HO4 31 0.425000 1.008000 - 32 ho 1 T2128 HO3 32 0.425000 1.008000 - 33 ohs 1 T2128 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2128 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2128 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2128 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2128 FE24 37 1.360000 55.850000 - 38 feo 1 T2128 FEO2 38 1.575000 55.850000 - 39 feo 1 T2128 FEO1 39 1.575000 55.850000 - 40 feo 1 T2128 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2129.gro b/package/ClayCode/data/data/UCS/TD21/T2129.gro deleted file mode 100644 index d18871f0..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2129.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2129 - 40 - 1T2129OBO33 1 0.049 0.285 0.590 - 1T2129 OB11 2 0.312 0.742 0.590 - 1T2129 OB22 3 0.049 0.629 0.590 - 1T2129OBO44 4 0.312 0.172 0.590 - 1T2129 OB23 5 0.009 0.457 0.796 - 1T2129 OB41 6 0.272 0.000 0.796 - 1T2129 OB21 7 -0.127 0.686 0.814 - 1T2129 OB34 8 0.137 0.229 0.814 - 1T2129 OB43 9 0.401 0.229 0.814 - 1T2129 OB12 10 0.137 0.686 0.814 - 1T2129 ST3 11 0.017 0.301 0.753 - 1T2129 ST1 12 0.281 0.758 0.753 - 1T2129 ST2 13 0.017 0.613 0.753 - 1T2129 ST4 14 0.281 0.156 0.753 - 1T2129OBO77 15 0.292 0.285 0.370 - 1T2129 OB55 16 0.029 0.742 0.370 - 1T2129OBT66 17 0.292 0.629 0.370 - 1T2129OBT88 18 0.029 0.172 0.370 - 1T2129OBT67 19 0.333 0.457 0.164 - 1T2129OBT85 20 0.069 0.000 0.164 - 1T2129OBT65 21 0.468 0.686 0.146 - 1T2129OBT78 22 0.204 0.229 0.146 - 1T2129OBT87 23 -0.060 0.229 0.146 - 1T2129OBT56 24 0.204 0.686 0.146 - 1T2129 ST7 25 0.324 0.301 0.207 - 1T2129 ST5 26 0.060 0.758 0.207 - 1T2129 AT6 27 0.324 0.613 0.207 - 1T2129 FET8 28 0.060 0.156 0.207 - 1T2129 HO1 29 0.183 0.000 0.583 - 1T2129 HO2 30 0.447 0.457 0.583 - 1T2129 HO4 31 0.158 0.000 0.377 - 1T2129 HO3 32 0.422 0.457 0.377 - 1T2129 OHS1 33 0.084 0.000 0.583 - 1T2129 OH2 34 0.348 0.457 0.583 - 1T2129 OHS4 35 0.257 0.000 0.377 - 1T2129 OH3 36 0.521 0.457 0.377 - 1T2129 MGO4 37 0.171 0.152 0.480 - 1T2129 FEO2 38 0.434 0.609 0.480 - 1T2129 FEO1 39 0.171 0.762 0.480 - 1T2129 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2129.itp b/package/ClayCode/data/data/UCS/TD21/T2129.itp deleted file mode 100644 index ad8d6410..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2129.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2129 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2129 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2129 OB11 2 -1.055442 16.000000 - 3 ob 1 T2129 OB22 3 -1.055442 16.000000 - 4 obos 1 T2129 OBO44 4 -1.186242 16.000000 - 5 ob 1 T2129 OB23 5 -1.055442 16.000000 - 6 ob 1 T2129 OB41 6 -1.055442 16.000000 - 7 ob 1 T2129 OB21 7 -1.055442 16.000000 - 8 ob 1 T2129 OB34 8 -1.055442 16.000000 - 9 ob 1 T2129 OB43 9 -1.055442 16.000000 - 10 ob 1 T2129 OB12 10 -1.055442 16.000000 - 11 st 1 T2129 ST3 11 2.100000 28.090000 - 12 st 1 T2129 ST1 12 2.100000 28.090000 - 13 st 1 T2129 ST2 13 2.100000 28.090000 - 14 st 1 T2129 ST4 14 2.100000 28.090000 - 15 obos 1 T2129 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2129 OB55 16 -1.055442 16.000000 - 17 obts 1 T2129 OBT66 17 -1.174242 16.000000 - 18 obts 1 T2129 OBT88 18 -1.174242 16.000000 - 19 obts 1 T2129 OBT67 19 -1.174242 16.000000 - 20 obts 1 T2129 OBT85 20 -1.174242 16.000000 - 21 obts 1 T2129 OBT65 21 -1.174242 16.000000 - 22 obts 1 T2129 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2129 OBT87 23 -1.174242 16.000000 - 24 obts 1 T2129 OBT56 24 -1.174242 16.000000 - 25 st 1 T2129 ST7 25 2.100000 28.090000 - 26 st 1 T2129 ST5 26 2.100000 28.090000 - 27 at 1 T2129 AT6 27 1.575000 26.980000 - 28 fet 1 T2129 FET8 28 1.575000 55.850000 - 29 ho 1 T2129 HO1 29 0.425000 1.008000 - 30 ho 1 T2129 HO2 30 0.425000 1.008000 - 31 ho 1 T2129 HO4 31 0.425000 1.008000 - 32 ho 1 T2129 HO3 32 0.425000 1.008000 - 33 ohs 1 T2129 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2129 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2129 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2129 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2129 MGO4 37 1.360000 24.310000 - 38 feo 1 T2129 FEO2 38 1.575000 55.850000 - 39 feo 1 T2129 FEO1 39 1.575000 55.850000 - 40 feo 1 T2129 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2130.gro b/package/ClayCode/data/data/UCS/TD21/T2130.gro deleted file mode 100644 index 69e64aa1..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2130.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2130 - 40 - 1T2130 OB33 1 0.049 0.285 0.590 - 1T2130 OB11 2 0.312 0.742 0.590 - 1T2130OBT22 3 0.049 0.629 0.590 - 1T2130OBT44 4 0.312 0.172 0.590 - 1T2130OBT23 5 0.009 0.457 0.796 - 1T2130OBT41 6 0.272 0.000 0.796 - 1T2130OBT21 7 -0.127 0.686 0.814 - 1T2130OBT34 8 0.137 0.229 0.814 - 1T2130OBT43 9 0.401 0.229 0.814 - 1T2130OBT12 10 0.137 0.686 0.814 - 1T2130 ST3 11 0.017 0.301 0.753 - 1T2130 ST1 12 0.281 0.758 0.753 - 1T2130 FET2 13 0.017 0.613 0.753 - 1T2130 FET4 14 0.281 0.156 0.753 - 1T2130 OB77 15 0.292 0.285 0.370 - 1T2130 OB55 16 0.029 0.742 0.370 - 1T2130 OB66 17 0.292 0.629 0.370 - 1T2130OBT88 18 0.029 0.172 0.370 - 1T2130 OB67 19 0.333 0.457 0.164 - 1T2130OBT85 20 0.069 0.000 0.164 - 1T2130 OB65 21 0.468 0.686 0.146 - 1T2130OBT78 22 0.204 0.229 0.146 - 1T2130OBT87 23 -0.060 0.229 0.146 - 1T2130 OB56 24 0.204 0.686 0.146 - 1T2130 ST7 25 0.324 0.301 0.207 - 1T2130 ST5 26 0.060 0.758 0.207 - 1T2130 ST6 27 0.324 0.613 0.207 - 1T2130 AT8 28 0.060 0.156 0.207 - 1T2130 HO1 29 0.183 0.000 0.583 - 1T2130 HO2 30 0.447 0.457 0.583 - 1T2130 HO4 31 0.158 0.000 0.377 - 1T2130 HO3 32 0.422 0.457 0.377 - 1T2130 OH1 33 0.084 0.000 0.583 - 1T2130 OH2 34 0.348 0.457 0.583 - 1T2130 OH4 35 0.257 0.000 0.377 - 1T2130 OH3 36 0.521 0.457 0.377 - 1T2130 FEO4 37 0.171 0.152 0.480 - 1T2130 FEO2 38 0.434 0.609 0.480 - 1T2130 FEO1 39 0.171 0.762 0.480 - 1T2130 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2130.itp b/package/ClayCode/data/data/UCS/TD21/T2130.itp deleted file mode 100644 index 2b74c13e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2130.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2130 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2130 OB33 1 -1.049975 16.000000 - 2 ob 1 T2130 OB11 2 -1.049975 16.000000 - 3 obts 1 T2130 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2130 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2130 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2130 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2130 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2130 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2130 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2130 OBT12 10 -1.168775 16.000000 - 11 st 1 T2130 ST3 11 2.100000 28.090000 - 12 st 1 T2130 ST1 12 2.100000 28.090000 - 13 fet 1 T2130 FET2 13 1.575000 55.850000 - 14 fet 1 T2130 FET4 14 1.575000 55.850000 - 15 ob 1 T2130 OB77 15 -1.049975 16.000000 - 16 ob 1 T2130 OB55 16 -1.049975 16.000000 - 17 ob 1 T2130 OB66 17 -1.049975 16.000000 - 18 obts 1 T2130 OBT88 18 -1.168775 16.000000 - 19 ob 1 T2130 OB67 19 -1.049975 16.000000 - 20 obts 1 T2130 OBT85 20 -1.168775 16.000000 - 21 ob 1 T2130 OB65 21 -1.049975 16.000000 - 22 obts 1 T2130 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2130 OBT87 23 -1.168775 16.000000 - 24 ob 1 T2130 OB56 24 -1.049975 16.000000 - 25 st 1 T2130 ST7 25 2.100000 28.090000 - 26 st 1 T2130 ST5 26 2.100000 28.090000 - 27 st 1 T2130 ST6 27 2.100000 28.090000 - 28 at 1 T2130 AT8 28 1.575000 26.980000 - 29 ho 1 T2130 HO1 29 0.425000 1.008000 - 30 ho 1 T2130 HO2 30 0.425000 1.008000 - 31 ho 1 T2130 HO4 31 0.425000 1.008000 - 32 ho 1 T2130 HO3 32 0.425000 1.008000 - 33 oh 1 T2130 OH1 33 -0.949975 16.000000 - 34 oh 1 T2130 OH2 34 -0.949975 16.000000 - 35 oh 1 T2130 OH4 35 -0.949975 16.000000 - 36 oh 1 T2130 OH3 36 -0.949975 16.000000 - 37 feo 1 T2130 FEO4 37 1.575000 55.850000 - 38 feo 1 T2130 FEO2 38 1.575000 55.850000 - 39 feo 1 T2130 FEO1 39 1.575000 55.850000 - 40 feo 1 T2130 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2131.gro b/package/ClayCode/data/data/UCS/TD21/T2131.gro deleted file mode 100644 index b2e431e0..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2131.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2131 - 40 - 1T2131 OB33 1 0.049 0.285 0.590 - 1T2131 OB11 2 0.312 0.742 0.590 - 1T2131OBT22 3 0.049 0.629 0.590 - 1T2131 OB44 4 0.312 0.172 0.590 - 1T2131OBT23 5 0.009 0.457 0.796 - 1T2131 OB41 6 0.272 0.000 0.796 - 1T2131OBT21 7 -0.127 0.686 0.814 - 1T2131 OB34 8 0.137 0.229 0.814 - 1T2131 OB43 9 0.401 0.229 0.814 - 1T2131OBT12 10 0.137 0.686 0.814 - 1T2131 ST3 11 0.017 0.301 0.753 - 1T2131 ST1 12 0.281 0.758 0.753 - 1T2131 FET2 13 0.017 0.613 0.753 - 1T2131 ST4 14 0.281 0.156 0.753 - 1T2131 OB77 15 0.292 0.285 0.370 - 1T2131 OB55 16 0.029 0.742 0.370 - 1T2131OBT66 17 0.292 0.629 0.370 - 1T2131OBT88 18 0.029 0.172 0.370 - 1T2131OBT67 19 0.333 0.457 0.164 - 1T2131OBT85 20 0.069 0.000 0.164 - 1T2131OBT65 21 0.468 0.686 0.146 - 1T2131OBT78 22 0.204 0.229 0.146 - 1T2131OBT87 23 -0.060 0.229 0.146 - 1T2131OBT56 24 0.204 0.686 0.146 - 1T2131 ST7 25 0.324 0.301 0.207 - 1T2131 ST5 26 0.060 0.758 0.207 - 1T2131 FET6 27 0.324 0.613 0.207 - 1T2131 AT8 28 0.060 0.156 0.207 - 1T2131 HO1 29 0.183 0.000 0.583 - 1T2131 HO2 30 0.447 0.457 0.583 - 1T2131 HO4 31 0.158 0.000 0.377 - 1T2131 HO3 32 0.422 0.457 0.377 - 1T2131 OH1 33 0.084 0.000 0.583 - 1T2131 OH2 34 0.348 0.457 0.583 - 1T2131 OH4 35 0.257 0.000 0.377 - 1T2131 OH3 36 0.521 0.457 0.377 - 1T2131 FEO4 37 0.171 0.152 0.480 - 1T2131 FEO2 38 0.434 0.609 0.480 - 1T2131 FEO1 39 0.171 0.762 0.480 - 1T2131 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2131.itp b/package/ClayCode/data/data/UCS/TD21/T2131.itp deleted file mode 100644 index e4b1ae84..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2131.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2131 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2131 OB33 1 -1.049975 16.000000 - 2 ob 1 T2131 OB11 2 -1.049975 16.000000 - 3 obts 1 T2131 OBT22 3 -1.168775 16.000000 - 4 ob 1 T2131 OB44 4 -1.049975 16.000000 - 5 obts 1 T2131 OBT23 5 -1.168775 16.000000 - 6 ob 1 T2131 OB41 6 -1.049975 16.000000 - 7 obts 1 T2131 OBT21 7 -1.168775 16.000000 - 8 ob 1 T2131 OB34 8 -1.049975 16.000000 - 9 ob 1 T2131 OB43 9 -1.049975 16.000000 - 10 obts 1 T2131 OBT12 10 -1.168775 16.000000 - 11 st 1 T2131 ST3 11 2.100000 28.090000 - 12 st 1 T2131 ST1 12 2.100000 28.090000 - 13 fet 1 T2131 FET2 13 1.575000 55.850000 - 14 st 1 T2131 ST4 14 2.100000 28.090000 - 15 ob 1 T2131 OB77 15 -1.049975 16.000000 - 16 ob 1 T2131 OB55 16 -1.049975 16.000000 - 17 obts 1 T2131 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2131 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2131 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2131 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2131 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2131 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2131 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2131 OBT56 24 -1.168775 16.000000 - 25 st 1 T2131 ST7 25 2.100000 28.090000 - 26 st 1 T2131 ST5 26 2.100000 28.090000 - 27 fet 1 T2131 FET6 27 1.575000 55.850000 - 28 at 1 T2131 AT8 28 1.575000 26.980000 - 29 ho 1 T2131 HO1 29 0.425000 1.008000 - 30 ho 1 T2131 HO2 30 0.425000 1.008000 - 31 ho 1 T2131 HO4 31 0.425000 1.008000 - 32 ho 1 T2131 HO3 32 0.425000 1.008000 - 33 oh 1 T2131 OH1 33 -0.949975 16.000000 - 34 oh 1 T2131 OH2 34 -0.949975 16.000000 - 35 oh 1 T2131 OH4 35 -0.949975 16.000000 - 36 oh 1 T2131 OH3 36 -0.949975 16.000000 - 37 feo 1 T2131 FEO4 37 1.575000 55.850000 - 38 feo 1 T2131 FEO2 38 1.575000 55.850000 - 39 feo 1 T2131 FEO1 39 1.575000 55.850000 - 40 feo 1 T2131 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2132.gro b/package/ClayCode/data/data/UCS/TD21/T2132.gro deleted file mode 100644 index cbd436c0..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2132.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2132 - 40 - 1T2132 OB33 1 0.049 0.285 0.590 - 1T2132 OB11 2 0.312 0.742 0.590 - 1T2132OBT22 3 0.049 0.629 0.590 - 1T2132 OB44 4 0.312 0.172 0.590 - 1T2132OBT23 5 0.009 0.457 0.796 - 1T2132 OB41 6 0.272 0.000 0.796 - 1T2132OBT21 7 -0.127 0.686 0.814 - 1T2132 OB34 8 0.137 0.229 0.814 - 1T2132 OB43 9 0.401 0.229 0.814 - 1T2132OBT12 10 0.137 0.686 0.814 - 1T2132 ST3 11 0.017 0.301 0.753 - 1T2132 ST1 12 0.281 0.758 0.753 - 1T2132 FET2 13 0.017 0.613 0.753 - 1T2132 ST4 14 0.281 0.156 0.753 - 1T2132 OB77 15 0.292 0.285 0.370 - 1T2132 OB55 16 0.029 0.742 0.370 - 1T2132 OB66 17 0.292 0.629 0.370 - 1T2132OBT88 18 0.029 0.172 0.370 - 1T2132 OB67 19 0.333 0.457 0.164 - 1T2132OBT85 20 0.069 0.000 0.164 - 1T2132 OB65 21 0.468 0.686 0.146 - 1T2132OBT78 22 0.204 0.229 0.146 - 1T2132OBT87 23 -0.060 0.229 0.146 - 1T2132 OB56 24 0.204 0.686 0.146 - 1T2132 ST7 25 0.324 0.301 0.207 - 1T2132 ST5 26 0.060 0.758 0.207 - 1T2132 ST6 27 0.324 0.613 0.207 - 1T2132 AT8 28 0.060 0.156 0.207 - 1T2132 HO1 29 0.183 0.000 0.583 - 1T2132 HO2 30 0.447 0.457 0.583 - 1T2132 HO4 31 0.158 0.000 0.377 - 1T2132 HO3 32 0.422 0.457 0.377 - 1T2132 OH1 33 0.084 0.000 0.583 - 1T2132 OH2 34 0.348 0.457 0.583 - 1T2132 OH4 35 0.257 0.000 0.377 - 1T2132 OH3 36 0.521 0.457 0.377 - 1T2132 AO4 37 0.171 0.152 0.480 - 1T2132 FEO2 38 0.434 0.609 0.480 - 1T2132 FEO1 39 0.171 0.762 0.480 - 1T2132 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2132.itp b/package/ClayCode/data/data/UCS/TD21/T2132.itp deleted file mode 100644 index 71b3f902..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2132.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2132 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2132 OB33 1 -1.049983 16.000000 - 2 ob 1 T2132 OB11 2 -1.049983 16.000000 - 3 obts 1 T2132 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2132 OB44 4 -1.049983 16.000000 - 5 obts 1 T2132 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2132 OB41 6 -1.049983 16.000000 - 7 obts 1 T2132 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2132 OB34 8 -1.049983 16.000000 - 9 ob 1 T2132 OB43 9 -1.049983 16.000000 - 10 obts 1 T2132 OBT12 10 -1.168783 16.000000 - 11 st 1 T2132 ST3 11 2.100000 28.090000 - 12 st 1 T2132 ST1 12 2.100000 28.090000 - 13 fet 1 T2132 FET2 13 1.575000 55.850000 - 14 st 1 T2132 ST4 14 2.100000 28.090000 - 15 ob 1 T2132 OB77 15 -1.049983 16.000000 - 16 ob 1 T2132 OB55 16 -1.049983 16.000000 - 17 ob 1 T2132 OB66 17 -1.049983 16.000000 - 18 obts 1 T2132 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2132 OB67 19 -1.049983 16.000000 - 20 obts 1 T2132 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2132 OB65 21 -1.049983 16.000000 - 22 obts 1 T2132 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2132 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2132 OB56 24 -1.049983 16.000000 - 25 st 1 T2132 ST7 25 2.100000 28.090000 - 26 st 1 T2132 ST5 26 2.100000 28.090000 - 27 st 1 T2132 ST6 27 2.100000 28.090000 - 28 at 1 T2132 AT8 28 1.575000 26.980000 - 29 ho 1 T2132 HO1 29 0.425000 1.008000 - 30 ho 1 T2132 HO2 30 0.425000 1.008000 - 31 ho 1 T2132 HO4 31 0.425000 1.008000 - 32 ho 1 T2132 HO3 32 0.425000 1.008000 - 33 oh 1 T2132 OH1 33 -0.949985 16.000000 - 34 oh 1 T2132 OH2 34 -0.949985 16.000000 - 35 oh 1 T2132 OH4 35 -0.949985 16.000000 - 36 oh 1 T2132 OH3 36 -0.949985 16.000000 - 37 ao 1 T2132 AO4 37 1.575000 26.980000 - 38 feo 1 T2132 FEO2 38 1.575000 55.850000 - 39 feo 1 T2132 FEO1 39 1.575000 55.850000 - 40 feo 1 T2132 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2133.gro b/package/ClayCode/data/data/UCS/TD21/T2133.gro deleted file mode 100644 index 08fcf3ba..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2133.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2133 - 40 - 1T2133OBO33 1 0.049 0.285 0.590 - 1T2133 OB11 2 0.312 0.742 0.590 - 1T2133OBT22 3 0.049 0.629 0.590 - 1T2133OBO44 4 0.312 0.172 0.590 - 1T2133OBT23 5 0.009 0.457 0.796 - 1T2133 OB41 6 0.272 0.000 0.796 - 1T2133OBT21 7 -0.127 0.686 0.814 - 1T2133 OB34 8 0.137 0.229 0.814 - 1T2133 OB43 9 0.401 0.229 0.814 - 1T2133OBT12 10 0.137 0.686 0.814 - 1T2133 ST3 11 0.017 0.301 0.753 - 1T2133 ST1 12 0.281 0.758 0.753 - 1T2133 FET2 13 0.017 0.613 0.753 - 1T2133 ST4 14 0.281 0.156 0.753 - 1T2133OBO77 15 0.292 0.285 0.370 - 1T2133 OB55 16 0.029 0.742 0.370 - 1T2133 OB66 17 0.292 0.629 0.370 - 1T2133OBT88 18 0.029 0.172 0.370 - 1T2133 OB67 19 0.333 0.457 0.164 - 1T2133OBT85 20 0.069 0.000 0.164 - 1T2133 OB65 21 0.468 0.686 0.146 - 1T2133OBT78 22 0.204 0.229 0.146 - 1T2133OBT87 23 -0.060 0.229 0.146 - 1T2133 OB56 24 0.204 0.686 0.146 - 1T2133 ST7 25 0.324 0.301 0.207 - 1T2133 ST5 26 0.060 0.758 0.207 - 1T2133 ST6 27 0.324 0.613 0.207 - 1T2133 AT8 28 0.060 0.156 0.207 - 1T2133 HO1 29 0.183 0.000 0.583 - 1T2133 HO2 30 0.447 0.457 0.583 - 1T2133 HO4 31 0.158 0.000 0.377 - 1T2133 HO3 32 0.422 0.457 0.377 - 1T2133 OHS1 33 0.084 0.000 0.583 - 1T2133 OH2 34 0.348 0.457 0.583 - 1T2133 OHS4 35 0.257 0.000 0.377 - 1T2133 OH3 36 0.521 0.457 0.377 - 1T2133 FE24 37 0.171 0.152 0.480 - 1T2133 FEO2 38 0.434 0.609 0.480 - 1T2133 FEO1 39 0.171 0.762 0.480 - 1T2133 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2133.itp b/package/ClayCode/data/data/UCS/TD21/T2133.itp deleted file mode 100644 index a3adef7d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2133.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2133 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2133 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2133 OB11 2 -1.055442 16.000000 - 3 obts 1 T2133 OBT22 3 -1.174242 16.000000 - 4 obos 1 T2133 OBO44 4 -1.186242 16.000000 - 5 obts 1 T2133 OBT23 5 -1.174242 16.000000 - 6 ob 1 T2133 OB41 6 -1.055442 16.000000 - 7 obts 1 T2133 OBT21 7 -1.174242 16.000000 - 8 ob 1 T2133 OB34 8 -1.055442 16.000000 - 9 ob 1 T2133 OB43 9 -1.055442 16.000000 - 10 obts 1 T2133 OBT12 10 -1.174242 16.000000 - 11 st 1 T2133 ST3 11 2.100000 28.090000 - 12 st 1 T2133 ST1 12 2.100000 28.090000 - 13 fet 1 T2133 FET2 13 1.575000 55.850000 - 14 st 1 T2133 ST4 14 2.100000 28.090000 - 15 obos 1 T2133 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2133 OB55 16 -1.055442 16.000000 - 17 ob 1 T2133 OB66 17 -1.055442 16.000000 - 18 obts 1 T2133 OBT88 18 -1.174242 16.000000 - 19 ob 1 T2133 OB67 19 -1.055442 16.000000 - 20 obts 1 T2133 OBT85 20 -1.174242 16.000000 - 21 ob 1 T2133 OB65 21 -1.055442 16.000000 - 22 obts 1 T2133 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2133 OBT87 23 -1.174242 16.000000 - 24 ob 1 T2133 OB56 24 -1.055442 16.000000 - 25 st 1 T2133 ST7 25 2.100000 28.090000 - 26 st 1 T2133 ST5 26 2.100000 28.090000 - 27 st 1 T2133 ST6 27 2.100000 28.090000 - 28 at 1 T2133 AT8 28 1.575000 26.980000 - 29 ho 1 T2133 HO1 29 0.425000 1.008000 - 30 ho 1 T2133 HO2 30 0.425000 1.008000 - 31 ho 1 T2133 HO4 31 0.425000 1.008000 - 32 ho 1 T2133 HO3 32 0.425000 1.008000 - 33 ohs 1 T2133 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2133 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2133 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2133 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2133 FE24 37 1.360000 55.850000 - 38 feo 1 T2133 FEO2 38 1.575000 55.850000 - 39 feo 1 T2133 FEO1 39 1.575000 55.850000 - 40 feo 1 T2133 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2134.gro b/package/ClayCode/data/data/UCS/TD21/T2134.gro deleted file mode 100644 index 4be55022..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2134.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2134 - 40 - 1T2134OBO33 1 0.049 0.285 0.590 - 1T2134 OB11 2 0.312 0.742 0.590 - 1T2134OBT22 3 0.049 0.629 0.590 - 1T2134OBO44 4 0.312 0.172 0.590 - 1T2134OBT23 5 0.009 0.457 0.796 - 1T2134 OB41 6 0.272 0.000 0.796 - 1T2134OBT21 7 -0.127 0.686 0.814 - 1T2134 OB34 8 0.137 0.229 0.814 - 1T2134 OB43 9 0.401 0.229 0.814 - 1T2134OBT12 10 0.137 0.686 0.814 - 1T2134 ST3 11 0.017 0.301 0.753 - 1T2134 ST1 12 0.281 0.758 0.753 - 1T2134 FET2 13 0.017 0.613 0.753 - 1T2134 ST4 14 0.281 0.156 0.753 - 1T2134OBO77 15 0.292 0.285 0.370 - 1T2134 OB55 16 0.029 0.742 0.370 - 1T2134 OB66 17 0.292 0.629 0.370 - 1T2134OBT88 18 0.029 0.172 0.370 - 1T2134 OB67 19 0.333 0.457 0.164 - 1T2134OBT85 20 0.069 0.000 0.164 - 1T2134 OB65 21 0.468 0.686 0.146 - 1T2134OBT78 22 0.204 0.229 0.146 - 1T2134OBT87 23 -0.060 0.229 0.146 - 1T2134 OB56 24 0.204 0.686 0.146 - 1T2134 ST7 25 0.324 0.301 0.207 - 1T2134 ST5 26 0.060 0.758 0.207 - 1T2134 ST6 27 0.324 0.613 0.207 - 1T2134 AT8 28 0.060 0.156 0.207 - 1T2134 HO1 29 0.183 0.000 0.583 - 1T2134 HO2 30 0.447 0.457 0.583 - 1T2134 HO4 31 0.158 0.000 0.377 - 1T2134 HO3 32 0.422 0.457 0.377 - 1T2134 OHS1 33 0.084 0.000 0.583 - 1T2134 OH2 34 0.348 0.457 0.583 - 1T2134 OHS4 35 0.257 0.000 0.377 - 1T2134 OH3 36 0.521 0.457 0.377 - 1T2134 MGO4 37 0.171 0.152 0.480 - 1T2134 FEO2 38 0.434 0.609 0.480 - 1T2134 FEO1 39 0.171 0.762 0.480 - 1T2134 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2134.itp b/package/ClayCode/data/data/UCS/TD21/T2134.itp deleted file mode 100644 index 8485fa7d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2134.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2134 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2134 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2134 OB11 2 -1.055442 16.000000 - 3 obts 1 T2134 OBT22 3 -1.174242 16.000000 - 4 obos 1 T2134 OBO44 4 -1.186242 16.000000 - 5 obts 1 T2134 OBT23 5 -1.174242 16.000000 - 6 ob 1 T2134 OB41 6 -1.055442 16.000000 - 7 obts 1 T2134 OBT21 7 -1.174242 16.000000 - 8 ob 1 T2134 OB34 8 -1.055442 16.000000 - 9 ob 1 T2134 OB43 9 -1.055442 16.000000 - 10 obts 1 T2134 OBT12 10 -1.174242 16.000000 - 11 st 1 T2134 ST3 11 2.100000 28.090000 - 12 st 1 T2134 ST1 12 2.100000 28.090000 - 13 fet 1 T2134 FET2 13 1.575000 55.850000 - 14 st 1 T2134 ST4 14 2.100000 28.090000 - 15 obos 1 T2134 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2134 OB55 16 -1.055442 16.000000 - 17 ob 1 T2134 OB66 17 -1.055442 16.000000 - 18 obts 1 T2134 OBT88 18 -1.174242 16.000000 - 19 ob 1 T2134 OB67 19 -1.055442 16.000000 - 20 obts 1 T2134 OBT85 20 -1.174242 16.000000 - 21 ob 1 T2134 OB65 21 -1.055442 16.000000 - 22 obts 1 T2134 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2134 OBT87 23 -1.174242 16.000000 - 24 ob 1 T2134 OB56 24 -1.055442 16.000000 - 25 st 1 T2134 ST7 25 2.100000 28.090000 - 26 st 1 T2134 ST5 26 2.100000 28.090000 - 27 st 1 T2134 ST6 27 2.100000 28.090000 - 28 at 1 T2134 AT8 28 1.575000 26.980000 - 29 ho 1 T2134 HO1 29 0.425000 1.008000 - 30 ho 1 T2134 HO2 30 0.425000 1.008000 - 31 ho 1 T2134 HO4 31 0.425000 1.008000 - 32 ho 1 T2134 HO3 32 0.425000 1.008000 - 33 ohs 1 T2134 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2134 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2134 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2134 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2134 MGO4 37 1.360000 24.310000 - 38 feo 1 T2134 FEO2 38 1.575000 55.850000 - 39 feo 1 T2134 FEO1 39 1.575000 55.850000 - 40 feo 1 T2134 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2135.gro b/package/ClayCode/data/data/UCS/TD21/T2135.gro deleted file mode 100644 index 90b39343..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2135.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2135 - 40 - 1T2135 OB33 1 0.049 0.285 0.590 - 1T2135 OB11 2 0.312 0.742 0.590 - 1T2135 OB22 3 0.049 0.629 0.590 - 1T2135OBT44 4 0.312 0.172 0.590 - 1T2135 OB23 5 0.009 0.457 0.796 - 1T2135OBT41 6 0.272 0.000 0.796 - 1T2135 OB21 7 -0.127 0.686 0.814 - 1T2135OBT34 8 0.137 0.229 0.814 - 1T2135OBT43 9 0.401 0.229 0.814 - 1T2135 OB12 10 0.137 0.686 0.814 - 1T2135 ST3 11 0.017 0.301 0.753 - 1T2135 ST1 12 0.281 0.758 0.753 - 1T2135 ST2 13 0.017 0.613 0.753 - 1T2135 FET4 14 0.281 0.156 0.753 - 1T2135 OB77 15 0.292 0.285 0.370 - 1T2135 OB55 16 0.029 0.742 0.370 - 1T2135OBT66 17 0.292 0.629 0.370 - 1T2135OBT88 18 0.029 0.172 0.370 - 1T2135OBT67 19 0.333 0.457 0.164 - 1T2135OBT85 20 0.069 0.000 0.164 - 1T2135OBT65 21 0.468 0.686 0.146 - 1T2135OBT78 22 0.204 0.229 0.146 - 1T2135OBT87 23 -0.060 0.229 0.146 - 1T2135OBT56 24 0.204 0.686 0.146 - 1T2135 ST7 25 0.324 0.301 0.207 - 1T2135 ST5 26 0.060 0.758 0.207 - 1T2135 FET6 27 0.324 0.613 0.207 - 1T2135 AT8 28 0.060 0.156 0.207 - 1T2135 HO1 29 0.183 0.000 0.583 - 1T2135 HO2 30 0.447 0.457 0.583 - 1T2135 HO4 31 0.158 0.000 0.377 - 1T2135 HO3 32 0.422 0.457 0.377 - 1T2135 OH1 33 0.084 0.000 0.583 - 1T2135 OH2 34 0.348 0.457 0.583 - 1T2135 OH4 35 0.257 0.000 0.377 - 1T2135 OH3 36 0.521 0.457 0.377 - 1T2135 FEO4 37 0.171 0.152 0.480 - 1T2135 FEO2 38 0.434 0.609 0.480 - 1T2135 FEO1 39 0.171 0.762 0.480 - 1T2135 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2135.itp b/package/ClayCode/data/data/UCS/TD21/T2135.itp deleted file mode 100644 index c693d454..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2135.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2135 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2135 OB33 1 -1.049975 16.000000 - 2 ob 1 T2135 OB11 2 -1.049975 16.000000 - 3 ob 1 T2135 OB22 3 -1.049975 16.000000 - 4 obts 1 T2135 OBT44 4 -1.168775 16.000000 - 5 ob 1 T2135 OB23 5 -1.049975 16.000000 - 6 obts 1 T2135 OBT41 6 -1.168775 16.000000 - 7 ob 1 T2135 OB21 7 -1.049975 16.000000 - 8 obts 1 T2135 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2135 OBT43 9 -1.168775 16.000000 - 10 ob 1 T2135 OB12 10 -1.049975 16.000000 - 11 st 1 T2135 ST3 11 2.100000 28.090000 - 12 st 1 T2135 ST1 12 2.100000 28.090000 - 13 st 1 T2135 ST2 13 2.100000 28.090000 - 14 fet 1 T2135 FET4 14 1.575000 55.850000 - 15 ob 1 T2135 OB77 15 -1.049975 16.000000 - 16 ob 1 T2135 OB55 16 -1.049975 16.000000 - 17 obts 1 T2135 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2135 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2135 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2135 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2135 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2135 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2135 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2135 OBT56 24 -1.168775 16.000000 - 25 st 1 T2135 ST7 25 2.100000 28.090000 - 26 st 1 T2135 ST5 26 2.100000 28.090000 - 27 fet 1 T2135 FET6 27 1.575000 55.850000 - 28 at 1 T2135 AT8 28 1.575000 26.980000 - 29 ho 1 T2135 HO1 29 0.425000 1.008000 - 30 ho 1 T2135 HO2 30 0.425000 1.008000 - 31 ho 1 T2135 HO4 31 0.425000 1.008000 - 32 ho 1 T2135 HO3 32 0.425000 1.008000 - 33 oh 1 T2135 OH1 33 -0.949975 16.000000 - 34 oh 1 T2135 OH2 34 -0.949975 16.000000 - 35 oh 1 T2135 OH4 35 -0.949975 16.000000 - 36 oh 1 T2135 OH3 36 -0.949975 16.000000 - 37 feo 1 T2135 FEO4 37 1.575000 55.850000 - 38 feo 1 T2135 FEO2 38 1.575000 55.850000 - 39 feo 1 T2135 FEO1 39 1.575000 55.850000 - 40 feo 1 T2135 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2136.gro b/package/ClayCode/data/data/UCS/TD21/T2136.gro deleted file mode 100644 index f8d35226..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2136.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2136 - 40 - 1T2136 OB33 1 0.049 0.285 0.590 - 1T2136 OB11 2 0.312 0.742 0.590 - 1T2136 OB22 3 0.049 0.629 0.590 - 1T2136OBT44 4 0.312 0.172 0.590 - 1T2136 OB23 5 0.009 0.457 0.796 - 1T2136OBT41 6 0.272 0.000 0.796 - 1T2136 OB21 7 -0.127 0.686 0.814 - 1T2136OBT34 8 0.137 0.229 0.814 - 1T2136OBT43 9 0.401 0.229 0.814 - 1T2136 OB12 10 0.137 0.686 0.814 - 1T2136 ST3 11 0.017 0.301 0.753 - 1T2136 ST1 12 0.281 0.758 0.753 - 1T2136 ST2 13 0.017 0.613 0.753 - 1T2136 FET4 14 0.281 0.156 0.753 - 1T2136 OB77 15 0.292 0.285 0.370 - 1T2136 OB55 16 0.029 0.742 0.370 - 1T2136 OB66 17 0.292 0.629 0.370 - 1T2136OBT88 18 0.029 0.172 0.370 - 1T2136 OB67 19 0.333 0.457 0.164 - 1T2136OBT85 20 0.069 0.000 0.164 - 1T2136 OB65 21 0.468 0.686 0.146 - 1T2136OBT78 22 0.204 0.229 0.146 - 1T2136OBT87 23 -0.060 0.229 0.146 - 1T2136 OB56 24 0.204 0.686 0.146 - 1T2136 ST7 25 0.324 0.301 0.207 - 1T2136 ST5 26 0.060 0.758 0.207 - 1T2136 ST6 27 0.324 0.613 0.207 - 1T2136 AT8 28 0.060 0.156 0.207 - 1T2136 HO1 29 0.183 0.000 0.583 - 1T2136 HO2 30 0.447 0.457 0.583 - 1T2136 HO4 31 0.158 0.000 0.377 - 1T2136 HO3 32 0.422 0.457 0.377 - 1T2136 OH1 33 0.084 0.000 0.583 - 1T2136 OH2 34 0.348 0.457 0.583 - 1T2136 OH4 35 0.257 0.000 0.377 - 1T2136 OH3 36 0.521 0.457 0.377 - 1T2136 AO4 37 0.171 0.152 0.480 - 1T2136 FEO2 38 0.434 0.609 0.480 - 1T2136 FEO1 39 0.171 0.762 0.480 - 1T2136 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2136.itp b/package/ClayCode/data/data/UCS/TD21/T2136.itp deleted file mode 100644 index 781817e2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2136.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2136 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2136 OB33 1 -1.049983 16.000000 - 2 ob 1 T2136 OB11 2 -1.049983 16.000000 - 3 ob 1 T2136 OB22 3 -1.049983 16.000000 - 4 obts 1 T2136 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2136 OB23 5 -1.049983 16.000000 - 6 obts 1 T2136 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2136 OB21 7 -1.049983 16.000000 - 8 obts 1 T2136 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2136 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2136 OB12 10 -1.049983 16.000000 - 11 st 1 T2136 ST3 11 2.100000 28.090000 - 12 st 1 T2136 ST1 12 2.100000 28.090000 - 13 st 1 T2136 ST2 13 2.100000 28.090000 - 14 fet 1 T2136 FET4 14 1.575000 55.850000 - 15 ob 1 T2136 OB77 15 -1.049983 16.000000 - 16 ob 1 T2136 OB55 16 -1.049983 16.000000 - 17 ob 1 T2136 OB66 17 -1.049983 16.000000 - 18 obts 1 T2136 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2136 OB67 19 -1.049983 16.000000 - 20 obts 1 T2136 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2136 OB65 21 -1.049983 16.000000 - 22 obts 1 T2136 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2136 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2136 OB56 24 -1.049983 16.000000 - 25 st 1 T2136 ST7 25 2.100000 28.090000 - 26 st 1 T2136 ST5 26 2.100000 28.090000 - 27 st 1 T2136 ST6 27 2.100000 28.090000 - 28 at 1 T2136 AT8 28 1.575000 26.980000 - 29 ho 1 T2136 HO1 29 0.425000 1.008000 - 30 ho 1 T2136 HO2 30 0.425000 1.008000 - 31 ho 1 T2136 HO4 31 0.425000 1.008000 - 32 ho 1 T2136 HO3 32 0.425000 1.008000 - 33 oh 1 T2136 OH1 33 -0.949985 16.000000 - 34 oh 1 T2136 OH2 34 -0.949985 16.000000 - 35 oh 1 T2136 OH4 35 -0.949985 16.000000 - 36 oh 1 T2136 OH3 36 -0.949985 16.000000 - 37 ao 1 T2136 AO4 37 1.575000 26.980000 - 38 feo 1 T2136 FEO2 38 1.575000 55.850000 - 39 feo 1 T2136 FEO1 39 1.575000 55.850000 - 40 feo 1 T2136 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2137.gro b/package/ClayCode/data/data/UCS/TD21/T2137.gro deleted file mode 100644 index 85e97187..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2137.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2137 - 40 - 1T2137OBO33 1 0.049 0.285 0.590 - 1T2137 OB11 2 0.312 0.742 0.590 - 1T2137 OB22 3 0.049 0.629 0.590 - 1T2137OBT44 4 0.312 0.172 0.590 - 1T2137 OB23 5 0.009 0.457 0.796 - 1T2137OBT41 6 0.272 0.000 0.796 - 1T2137 OB21 7 -0.127 0.686 0.814 - 1T2137OBT34 8 0.137 0.229 0.814 - 1T2137OBT43 9 0.401 0.229 0.814 - 1T2137 OB12 10 0.137 0.686 0.814 - 1T2137 ST3 11 0.017 0.301 0.753 - 1T2137 ST1 12 0.281 0.758 0.753 - 1T2137 ST2 13 0.017 0.613 0.753 - 1T2137 FET4 14 0.281 0.156 0.753 - 1T2137OBO77 15 0.292 0.285 0.370 - 1T2137 OB55 16 0.029 0.742 0.370 - 1T2137 OB66 17 0.292 0.629 0.370 - 1T2137OBT88 18 0.029 0.172 0.370 - 1T2137 OB67 19 0.333 0.457 0.164 - 1T2137OBT85 20 0.069 0.000 0.164 - 1T2137 OB65 21 0.468 0.686 0.146 - 1T2137OBT78 22 0.204 0.229 0.146 - 1T2137OBT87 23 -0.060 0.229 0.146 - 1T2137 OB56 24 0.204 0.686 0.146 - 1T2137 ST7 25 0.324 0.301 0.207 - 1T2137 ST5 26 0.060 0.758 0.207 - 1T2137 ST6 27 0.324 0.613 0.207 - 1T2137 AT8 28 0.060 0.156 0.207 - 1T2137 HO1 29 0.183 0.000 0.583 - 1T2137 HO2 30 0.447 0.457 0.583 - 1T2137 HO4 31 0.158 0.000 0.377 - 1T2137 HO3 32 0.422 0.457 0.377 - 1T2137 OHS1 33 0.084 0.000 0.583 - 1T2137 OH2 34 0.348 0.457 0.583 - 1T2137 OHS4 35 0.257 0.000 0.377 - 1T2137 OH3 36 0.521 0.457 0.377 - 1T2137 FE24 37 0.171 0.152 0.480 - 1T2137 FEO2 38 0.434 0.609 0.480 - 1T2137 FEO1 39 0.171 0.762 0.480 - 1T2137 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2137.itp b/package/ClayCode/data/data/UCS/TD21/T2137.itp deleted file mode 100644 index c586595f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2137.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2137 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2137 OBO33 1 -1.191692 16.000000 - 2 ob 1 T2137 OB11 2 -1.060892 16.000000 - 3 ob 1 T2137 OB22 3 -1.060892 16.000000 - 4 obts 1 T2137 OBT44 4 -1.179692 16.000000 - 5 ob 1 T2137 OB23 5 -1.060892 16.000000 - 6 obts 1 T2137 OBT41 6 -1.179692 16.000000 - 7 ob 1 T2137 OB21 7 -1.060892 16.000000 - 8 obts 1 T2137 OBT34 8 -1.179692 16.000000 - 9 obts 1 T2137 OBT43 9 -1.179692 16.000000 - 10 ob 1 T2137 OB12 10 -1.060892 16.000000 - 11 st 1 T2137 ST3 11 2.100000 28.090000 - 12 st 1 T2137 ST1 12 2.100000 28.090000 - 13 st 1 T2137 ST2 13 2.100000 28.090000 - 14 fet 1 T2137 FET4 14 1.575000 55.850000 - 15 obos 1 T2137 OBO77 15 -1.191692 16.000000 - 16 ob 1 T2137 OB55 16 -1.060892 16.000000 - 17 ob 1 T2137 OB66 17 -1.060892 16.000000 - 18 obts 1 T2137 OBT88 18 -1.179692 16.000000 - 19 ob 1 T2137 OB67 19 -1.060892 16.000000 - 20 obts 1 T2137 OBT85 20 -1.179692 16.000000 - 21 ob 1 T2137 OB65 21 -1.060892 16.000000 - 22 obts 1 T2137 OBT78 22 -1.179692 16.000000 - 23 obts 1 T2137 OBT87 23 -1.179692 16.000000 - 24 ob 1 T2137 OB56 24 -1.060892 16.000000 - 25 st 1 T2137 ST7 25 2.100000 28.090000 - 26 st 1 T2137 ST5 26 2.100000 28.090000 - 27 st 1 T2137 ST6 27 2.100000 28.090000 - 28 at 1 T2137 AT8 28 1.575000 26.980000 - 29 ho 1 T2137 HO1 29 0.425000 1.008000 - 30 ho 1 T2137 HO2 30 0.425000 1.008000 - 31 ho 1 T2137 HO4 31 0.425000 1.008000 - 32 ho 1 T2137 HO3 32 0.425000 1.008000 - 33 ohs 1 T2137 OHS1 33 -1.091690 16.000000 - 34 oh 1 T2137 OH2 34 -0.960890 16.000000 - 35 ohs 1 T2137 OHS4 35 -1.091690 16.000000 - 36 oh 1 T2137 OH3 36 -0.960890 16.000000 - 37 fe2 1 T2137 FE24 37 1.360000 55.850000 - 38 feo 1 T2137 FEO2 38 1.575000 55.850000 - 39 feo 1 T2137 FEO1 39 1.575000 55.850000 - 40 feo 1 T2137 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2138.gro b/package/ClayCode/data/data/UCS/TD21/T2138.gro deleted file mode 100644 index 32a1831f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2138.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2138 - 40 - 1T2138OBO33 1 0.049 0.285 0.590 - 1T2138 OB11 2 0.312 0.742 0.590 - 1T2138 OB22 3 0.049 0.629 0.590 - 1T2138OBT44 4 0.312 0.172 0.590 - 1T2138 OB23 5 0.009 0.457 0.796 - 1T2138OBT41 6 0.272 0.000 0.796 - 1T2138 OB21 7 -0.127 0.686 0.814 - 1T2138OBT34 8 0.137 0.229 0.814 - 1T2138OBT43 9 0.401 0.229 0.814 - 1T2138 OB12 10 0.137 0.686 0.814 - 1T2138 ST3 11 0.017 0.301 0.753 - 1T2138 ST1 12 0.281 0.758 0.753 - 1T2138 ST2 13 0.017 0.613 0.753 - 1T2138 FET4 14 0.281 0.156 0.753 - 1T2138OBO77 15 0.292 0.285 0.370 - 1T2138 OB55 16 0.029 0.742 0.370 - 1T2138 OB66 17 0.292 0.629 0.370 - 1T2138OBT88 18 0.029 0.172 0.370 - 1T2138 OB67 19 0.333 0.457 0.164 - 1T2138OBT85 20 0.069 0.000 0.164 - 1T2138 OB65 21 0.468 0.686 0.146 - 1T2138OBT78 22 0.204 0.229 0.146 - 1T2138OBT87 23 -0.060 0.229 0.146 - 1T2138 OB56 24 0.204 0.686 0.146 - 1T2138 ST7 25 0.324 0.301 0.207 - 1T2138 ST5 26 0.060 0.758 0.207 - 1T2138 ST6 27 0.324 0.613 0.207 - 1T2138 AT8 28 0.060 0.156 0.207 - 1T2138 HO1 29 0.183 0.000 0.583 - 1T2138 HO2 30 0.447 0.457 0.583 - 1T2138 HO4 31 0.158 0.000 0.377 - 1T2138 HO3 32 0.422 0.457 0.377 - 1T2138 OHS1 33 0.084 0.000 0.583 - 1T2138 OH2 34 0.348 0.457 0.583 - 1T2138 OHS4 35 0.257 0.000 0.377 - 1T2138 OH3 36 0.521 0.457 0.377 - 1T2138 MGO4 37 0.171 0.152 0.480 - 1T2138 FEO2 38 0.434 0.609 0.480 - 1T2138 FEO1 39 0.171 0.762 0.480 - 1T2138 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2138.itp b/package/ClayCode/data/data/UCS/TD21/T2138.itp deleted file mode 100644 index 4834d56e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2138.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2138 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2138 OBO33 1 -1.191692 16.000000 - 2 ob 1 T2138 OB11 2 -1.060892 16.000000 - 3 ob 1 T2138 OB22 3 -1.060892 16.000000 - 4 obts 1 T2138 OBT44 4 -1.179692 16.000000 - 5 ob 1 T2138 OB23 5 -1.060892 16.000000 - 6 obts 1 T2138 OBT41 6 -1.179692 16.000000 - 7 ob 1 T2138 OB21 7 -1.060892 16.000000 - 8 obts 1 T2138 OBT34 8 -1.179692 16.000000 - 9 obts 1 T2138 OBT43 9 -1.179692 16.000000 - 10 ob 1 T2138 OB12 10 -1.060892 16.000000 - 11 st 1 T2138 ST3 11 2.100000 28.090000 - 12 st 1 T2138 ST1 12 2.100000 28.090000 - 13 st 1 T2138 ST2 13 2.100000 28.090000 - 14 fet 1 T2138 FET4 14 1.575000 55.850000 - 15 obos 1 T2138 OBO77 15 -1.191692 16.000000 - 16 ob 1 T2138 OB55 16 -1.060892 16.000000 - 17 ob 1 T2138 OB66 17 -1.060892 16.000000 - 18 obts 1 T2138 OBT88 18 -1.179692 16.000000 - 19 ob 1 T2138 OB67 19 -1.060892 16.000000 - 20 obts 1 T2138 OBT85 20 -1.179692 16.000000 - 21 ob 1 T2138 OB65 21 -1.060892 16.000000 - 22 obts 1 T2138 OBT78 22 -1.179692 16.000000 - 23 obts 1 T2138 OBT87 23 -1.179692 16.000000 - 24 ob 1 T2138 OB56 24 -1.060892 16.000000 - 25 st 1 T2138 ST7 25 2.100000 28.090000 - 26 st 1 T2138 ST5 26 2.100000 28.090000 - 27 st 1 T2138 ST6 27 2.100000 28.090000 - 28 at 1 T2138 AT8 28 1.575000 26.980000 - 29 ho 1 T2138 HO1 29 0.425000 1.008000 - 30 ho 1 T2138 HO2 30 0.425000 1.008000 - 31 ho 1 T2138 HO4 31 0.425000 1.008000 - 32 ho 1 T2138 HO3 32 0.425000 1.008000 - 33 ohs 1 T2138 OHS1 33 -1.091690 16.000000 - 34 oh 1 T2138 OH2 34 -0.960890 16.000000 - 35 ohs 1 T2138 OHS4 35 -1.091690 16.000000 - 36 oh 1 T2138 OH3 36 -0.960890 16.000000 - 37 mgo 1 T2138 MGO4 37 1.360000 24.310000 - 38 feo 1 T2138 FEO2 38 1.575000 55.850000 - 39 feo 1 T2138 FEO1 39 1.575000 55.850000 - 40 feo 1 T2138 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2139.gro b/package/ClayCode/data/data/UCS/TD21/T2139.gro deleted file mode 100644 index cf742e5f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2139.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2139 - 40 - 1T2139 OB33 1 0.049 0.285 0.590 - 1T2139 OB11 2 0.312 0.742 0.590 - 1T2139 OB22 3 0.049 0.629 0.590 - 1T2139 OB44 4 0.312 0.172 0.590 - 1T2139 OB23 5 0.009 0.457 0.796 - 1T2139 OB41 6 0.272 0.000 0.796 - 1T2139 OB21 7 -0.127 0.686 0.814 - 1T2139 OB34 8 0.137 0.229 0.814 - 1T2139 OB43 9 0.401 0.229 0.814 - 1T2139 OB12 10 0.137 0.686 0.814 - 1T2139 ST3 11 0.017 0.301 0.753 - 1T2139 ST1 12 0.281 0.758 0.753 - 1T2139 ST2 13 0.017 0.613 0.753 - 1T2139 ST4 14 0.281 0.156 0.753 - 1T2139 OB77 15 0.292 0.285 0.370 - 1T2139 OB55 16 0.029 0.742 0.370 - 1T2139OBT66 17 0.292 0.629 0.370 - 1T2139OBT88 18 0.029 0.172 0.370 - 1T2139OBT67 19 0.333 0.457 0.164 - 1T2139OBT85 20 0.069 0.000 0.164 - 1T2139OBT65 21 0.468 0.686 0.146 - 1T2139OBT78 22 0.204 0.229 0.146 - 1T2139OBT87 23 -0.060 0.229 0.146 - 1T2139OBT56 24 0.204 0.686 0.146 - 1T2139 ST7 25 0.324 0.301 0.207 - 1T2139 ST5 26 0.060 0.758 0.207 - 1T2139 FET6 27 0.324 0.613 0.207 - 1T2139 AT8 28 0.060 0.156 0.207 - 1T2139 HO1 29 0.183 0.000 0.583 - 1T2139 HO2 30 0.447 0.457 0.583 - 1T2139 HO4 31 0.158 0.000 0.377 - 1T2139 HO3 32 0.422 0.457 0.377 - 1T2139 OH1 33 0.084 0.000 0.583 - 1T2139 OH2 34 0.348 0.457 0.583 - 1T2139 OH4 35 0.257 0.000 0.377 - 1T2139 OH3 36 0.521 0.457 0.377 - 1T2139 AO4 37 0.171 0.152 0.480 - 1T2139 FEO2 38 0.434 0.609 0.480 - 1T2139 FEO1 39 0.171 0.762 0.480 - 1T2139 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2139.itp b/package/ClayCode/data/data/UCS/TD21/T2139.itp deleted file mode 100644 index 88bbd8b2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2139.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2139 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2139 OB33 1 -1.049983 16.000000 - 2 ob 1 T2139 OB11 2 -1.049983 16.000000 - 3 ob 1 T2139 OB22 3 -1.049983 16.000000 - 4 ob 1 T2139 OB44 4 -1.049983 16.000000 - 5 ob 1 T2139 OB23 5 -1.049983 16.000000 - 6 ob 1 T2139 OB41 6 -1.049983 16.000000 - 7 ob 1 T2139 OB21 7 -1.049983 16.000000 - 8 ob 1 T2139 OB34 8 -1.049983 16.000000 - 9 ob 1 T2139 OB43 9 -1.049983 16.000000 - 10 ob 1 T2139 OB12 10 -1.049983 16.000000 - 11 st 1 T2139 ST3 11 2.100000 28.090000 - 12 st 1 T2139 ST1 12 2.100000 28.090000 - 13 st 1 T2139 ST2 13 2.100000 28.090000 - 14 st 1 T2139 ST4 14 2.100000 28.090000 - 15 ob 1 T2139 OB77 15 -1.049983 16.000000 - 16 ob 1 T2139 OB55 16 -1.049983 16.000000 - 17 obts 1 T2139 OBT66 17 -1.168783 16.000000 - 18 obts 1 T2139 OBT88 18 -1.168783 16.000000 - 19 obts 1 T2139 OBT67 19 -1.168783 16.000000 - 20 obts 1 T2139 OBT85 20 -1.168783 16.000000 - 21 obts 1 T2139 OBT65 21 -1.168783 16.000000 - 22 obts 1 T2139 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2139 OBT87 23 -1.168783 16.000000 - 24 obts 1 T2139 OBT56 24 -1.168783 16.000000 - 25 st 1 T2139 ST7 25 2.100000 28.090000 - 26 st 1 T2139 ST5 26 2.100000 28.090000 - 27 fet 1 T2139 FET6 27 1.575000 55.850000 - 28 at 1 T2139 AT8 28 1.575000 26.980000 - 29 ho 1 T2139 HO1 29 0.425000 1.008000 - 30 ho 1 T2139 HO2 30 0.425000 1.008000 - 31 ho 1 T2139 HO4 31 0.425000 1.008000 - 32 ho 1 T2139 HO3 32 0.425000 1.008000 - 33 oh 1 T2139 OH1 33 -0.949985 16.000000 - 34 oh 1 T2139 OH2 34 -0.949985 16.000000 - 35 oh 1 T2139 OH4 35 -0.949985 16.000000 - 36 oh 1 T2139 OH3 36 -0.949985 16.000000 - 37 ao 1 T2139 AO4 37 1.575000 26.980000 - 38 feo 1 T2139 FEO2 38 1.575000 55.850000 - 39 feo 1 T2139 FEO1 39 1.575000 55.850000 - 40 feo 1 T2139 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2140.gro b/package/ClayCode/data/data/UCS/TD21/T2140.gro deleted file mode 100644 index c1457e69..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2140.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2140 - 40 - 1T2140OBO33 1 0.049 0.285 0.590 - 1T2140 OB11 2 0.312 0.742 0.590 - 1T2140 OB22 3 0.049 0.629 0.590 - 1T2140OBO44 4 0.312 0.172 0.590 - 1T2140 OB23 5 0.009 0.457 0.796 - 1T2140 OB41 6 0.272 0.000 0.796 - 1T2140 OB21 7 -0.127 0.686 0.814 - 1T2140 OB34 8 0.137 0.229 0.814 - 1T2140 OB43 9 0.401 0.229 0.814 - 1T2140 OB12 10 0.137 0.686 0.814 - 1T2140 ST3 11 0.017 0.301 0.753 - 1T2140 ST1 12 0.281 0.758 0.753 - 1T2140 ST2 13 0.017 0.613 0.753 - 1T2140 ST4 14 0.281 0.156 0.753 - 1T2140OBO77 15 0.292 0.285 0.370 - 1T2140 OB55 16 0.029 0.742 0.370 - 1T2140OBT66 17 0.292 0.629 0.370 - 1T2140OBT88 18 0.029 0.172 0.370 - 1T2140OBT67 19 0.333 0.457 0.164 - 1T2140OBT85 20 0.069 0.000 0.164 - 1T2140OBT65 21 0.468 0.686 0.146 - 1T2140OBT78 22 0.204 0.229 0.146 - 1T2140OBT87 23 -0.060 0.229 0.146 - 1T2140OBT56 24 0.204 0.686 0.146 - 1T2140 ST7 25 0.324 0.301 0.207 - 1T2140 ST5 26 0.060 0.758 0.207 - 1T2140 FET6 27 0.324 0.613 0.207 - 1T2140 AT8 28 0.060 0.156 0.207 - 1T2140 HO1 29 0.183 0.000 0.583 - 1T2140 HO2 30 0.447 0.457 0.583 - 1T2140 HO4 31 0.158 0.000 0.377 - 1T2140 HO3 32 0.422 0.457 0.377 - 1T2140 OHS1 33 0.084 0.000 0.583 - 1T2140 OH2 34 0.348 0.457 0.583 - 1T2140 OHS4 35 0.257 0.000 0.377 - 1T2140 OH3 36 0.521 0.457 0.377 - 1T2140 FE24 37 0.171 0.152 0.480 - 1T2140 FEO2 38 0.434 0.609 0.480 - 1T2140 FEO1 39 0.171 0.762 0.480 - 1T2140 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2140.itp b/package/ClayCode/data/data/UCS/TD21/T2140.itp deleted file mode 100644 index e219dfb0..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2140.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2140 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2140 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2140 OB11 2 -1.055442 16.000000 - 3 ob 1 T2140 OB22 3 -1.055442 16.000000 - 4 obos 1 T2140 OBO44 4 -1.186242 16.000000 - 5 ob 1 T2140 OB23 5 -1.055442 16.000000 - 6 ob 1 T2140 OB41 6 -1.055442 16.000000 - 7 ob 1 T2140 OB21 7 -1.055442 16.000000 - 8 ob 1 T2140 OB34 8 -1.055442 16.000000 - 9 ob 1 T2140 OB43 9 -1.055442 16.000000 - 10 ob 1 T2140 OB12 10 -1.055442 16.000000 - 11 st 1 T2140 ST3 11 2.100000 28.090000 - 12 st 1 T2140 ST1 12 2.100000 28.090000 - 13 st 1 T2140 ST2 13 2.100000 28.090000 - 14 st 1 T2140 ST4 14 2.100000 28.090000 - 15 obos 1 T2140 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2140 OB55 16 -1.055442 16.000000 - 17 obts 1 T2140 OBT66 17 -1.174242 16.000000 - 18 obts 1 T2140 OBT88 18 -1.174242 16.000000 - 19 obts 1 T2140 OBT67 19 -1.174242 16.000000 - 20 obts 1 T2140 OBT85 20 -1.174242 16.000000 - 21 obts 1 T2140 OBT65 21 -1.174242 16.000000 - 22 obts 1 T2140 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2140 OBT87 23 -1.174242 16.000000 - 24 obts 1 T2140 OBT56 24 -1.174242 16.000000 - 25 st 1 T2140 ST7 25 2.100000 28.090000 - 26 st 1 T2140 ST5 26 2.100000 28.090000 - 27 fet 1 T2140 FET6 27 1.575000 55.850000 - 28 at 1 T2140 AT8 28 1.575000 26.980000 - 29 ho 1 T2140 HO1 29 0.425000 1.008000 - 30 ho 1 T2140 HO2 30 0.425000 1.008000 - 31 ho 1 T2140 HO4 31 0.425000 1.008000 - 32 ho 1 T2140 HO3 32 0.425000 1.008000 - 33 ohs 1 T2140 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2140 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2140 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2140 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2140 FE24 37 1.360000 55.850000 - 38 feo 1 T2140 FEO2 38 1.575000 55.850000 - 39 feo 1 T2140 FEO1 39 1.575000 55.850000 - 40 feo 1 T2140 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2141.gro b/package/ClayCode/data/data/UCS/TD21/T2141.gro deleted file mode 100644 index 458d615b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2141.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2141 - 40 - 1T2141OBO33 1 0.049 0.285 0.590 - 1T2141 OB11 2 0.312 0.742 0.590 - 1T2141 OB22 3 0.049 0.629 0.590 - 1T2141OBO44 4 0.312 0.172 0.590 - 1T2141 OB23 5 0.009 0.457 0.796 - 1T2141 OB41 6 0.272 0.000 0.796 - 1T2141 OB21 7 -0.127 0.686 0.814 - 1T2141 OB34 8 0.137 0.229 0.814 - 1T2141 OB43 9 0.401 0.229 0.814 - 1T2141 OB12 10 0.137 0.686 0.814 - 1T2141 ST3 11 0.017 0.301 0.753 - 1T2141 ST1 12 0.281 0.758 0.753 - 1T2141 ST2 13 0.017 0.613 0.753 - 1T2141 ST4 14 0.281 0.156 0.753 - 1T2141OBO77 15 0.292 0.285 0.370 - 1T2141 OB55 16 0.029 0.742 0.370 - 1T2141OBT66 17 0.292 0.629 0.370 - 1T2141OBT88 18 0.029 0.172 0.370 - 1T2141OBT67 19 0.333 0.457 0.164 - 1T2141OBT85 20 0.069 0.000 0.164 - 1T2141OBT65 21 0.468 0.686 0.146 - 1T2141OBT78 22 0.204 0.229 0.146 - 1T2141OBT87 23 -0.060 0.229 0.146 - 1T2141OBT56 24 0.204 0.686 0.146 - 1T2141 ST7 25 0.324 0.301 0.207 - 1T2141 ST5 26 0.060 0.758 0.207 - 1T2141 FET6 27 0.324 0.613 0.207 - 1T2141 AT8 28 0.060 0.156 0.207 - 1T2141 HO1 29 0.183 0.000 0.583 - 1T2141 HO2 30 0.447 0.457 0.583 - 1T2141 HO4 31 0.158 0.000 0.377 - 1T2141 HO3 32 0.422 0.457 0.377 - 1T2141 OHS1 33 0.084 0.000 0.583 - 1T2141 OH2 34 0.348 0.457 0.583 - 1T2141 OHS4 35 0.257 0.000 0.377 - 1T2141 OH3 36 0.521 0.457 0.377 - 1T2141 MGO4 37 0.171 0.152 0.480 - 1T2141 FEO2 38 0.434 0.609 0.480 - 1T2141 FEO1 39 0.171 0.762 0.480 - 1T2141 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2141.itp b/package/ClayCode/data/data/UCS/TD21/T2141.itp deleted file mode 100644 index ef911a58..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2141.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2141 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2141 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2141 OB11 2 -1.055442 16.000000 - 3 ob 1 T2141 OB22 3 -1.055442 16.000000 - 4 obos 1 T2141 OBO44 4 -1.186242 16.000000 - 5 ob 1 T2141 OB23 5 -1.055442 16.000000 - 6 ob 1 T2141 OB41 6 -1.055442 16.000000 - 7 ob 1 T2141 OB21 7 -1.055442 16.000000 - 8 ob 1 T2141 OB34 8 -1.055442 16.000000 - 9 ob 1 T2141 OB43 9 -1.055442 16.000000 - 10 ob 1 T2141 OB12 10 -1.055442 16.000000 - 11 st 1 T2141 ST3 11 2.100000 28.090000 - 12 st 1 T2141 ST1 12 2.100000 28.090000 - 13 st 1 T2141 ST2 13 2.100000 28.090000 - 14 st 1 T2141 ST4 14 2.100000 28.090000 - 15 obos 1 T2141 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2141 OB55 16 -1.055442 16.000000 - 17 obts 1 T2141 OBT66 17 -1.174242 16.000000 - 18 obts 1 T2141 OBT88 18 -1.174242 16.000000 - 19 obts 1 T2141 OBT67 19 -1.174242 16.000000 - 20 obts 1 T2141 OBT85 20 -1.174242 16.000000 - 21 obts 1 T2141 OBT65 21 -1.174242 16.000000 - 22 obts 1 T2141 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2141 OBT87 23 -1.174242 16.000000 - 24 obts 1 T2141 OBT56 24 -1.174242 16.000000 - 25 st 1 T2141 ST7 25 2.100000 28.090000 - 26 st 1 T2141 ST5 26 2.100000 28.090000 - 27 fet 1 T2141 FET6 27 1.575000 55.850000 - 28 at 1 T2141 AT8 28 1.575000 26.980000 - 29 ho 1 T2141 HO1 29 0.425000 1.008000 - 30 ho 1 T2141 HO2 30 0.425000 1.008000 - 31 ho 1 T2141 HO4 31 0.425000 1.008000 - 32 ho 1 T2141 HO3 32 0.425000 1.008000 - 33 ohs 1 T2141 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2141 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2141 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2141 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2141 MGO4 37 1.360000 24.310000 - 38 feo 1 T2141 FEO2 38 1.575000 55.850000 - 39 feo 1 T2141 FEO1 39 1.575000 55.850000 - 40 feo 1 T2141 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2142.gro b/package/ClayCode/data/data/UCS/TD21/T2142.gro deleted file mode 100644 index 6b2d0ed6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2142.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2142 - 40 - 1T2142 OB33 1 0.049 0.285 0.590 - 1T2142 OB11 2 0.312 0.742 0.590 - 1T2142OBT22 3 0.049 0.629 0.590 - 1T2142OBT44 4 0.312 0.172 0.590 - 1T2142OBT23 5 0.009 0.457 0.796 - 1T2142OBT41 6 0.272 0.000 0.796 - 1T2142OBT21 7 -0.127 0.686 0.814 - 1T2142OBT34 8 0.137 0.229 0.814 - 1T2142OBT43 9 0.401 0.229 0.814 - 1T2142OBT12 10 0.137 0.686 0.814 - 1T2142 ST3 11 0.017 0.301 0.753 - 1T2142 ST1 12 0.281 0.758 0.753 - 1T2142 FET2 13 0.017 0.613 0.753 - 1T2142 FET4 14 0.281 0.156 0.753 - 1T2142 OB77 15 0.292 0.285 0.370 - 1T2142 OB55 16 0.029 0.742 0.370 - 1T2142OBT66 17 0.292 0.629 0.370 - 1T2142 OB88 18 0.029 0.172 0.370 - 1T2142OBT67 19 0.333 0.457 0.164 - 1T2142 OB85 20 0.069 0.000 0.164 - 1T2142OBT65 21 0.468 0.686 0.146 - 1T2142 OB78 22 0.204 0.229 0.146 - 1T2142 OB87 23 -0.060 0.229 0.146 - 1T2142OBT56 24 0.204 0.686 0.146 - 1T2142 ST7 25 0.324 0.301 0.207 - 1T2142 ST5 26 0.060 0.758 0.207 - 1T2142 FET6 27 0.324 0.613 0.207 - 1T2142 ST8 28 0.060 0.156 0.207 - 1T2142 HO1 29 0.183 0.000 0.583 - 1T2142 HO2 30 0.447 0.457 0.583 - 1T2142 HO4 31 0.158 0.000 0.377 - 1T2142 HO3 32 0.422 0.457 0.377 - 1T2142 OH1 33 0.084 0.000 0.583 - 1T2142 OH2 34 0.348 0.457 0.583 - 1T2142 OH4 35 0.257 0.000 0.377 - 1T2142 OH3 36 0.521 0.457 0.377 - 1T2142 FEO4 37 0.171 0.152 0.480 - 1T2142 FEO2 38 0.434 0.609 0.480 - 1T2142 FEO1 39 0.171 0.762 0.480 - 1T2142 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2142.itp b/package/ClayCode/data/data/UCS/TD21/T2142.itp deleted file mode 100644 index 6c6c3264..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2142.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2142 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2142 OB33 1 -1.049975 16.000000 - 2 ob 1 T2142 OB11 2 -1.049975 16.000000 - 3 obts 1 T2142 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2142 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2142 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2142 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2142 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2142 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2142 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2142 OBT12 10 -1.168775 16.000000 - 11 st 1 T2142 ST3 11 2.100000 28.090000 - 12 st 1 T2142 ST1 12 2.100000 28.090000 - 13 fet 1 T2142 FET2 13 1.575000 55.850000 - 14 fet 1 T2142 FET4 14 1.575000 55.850000 - 15 ob 1 T2142 OB77 15 -1.049975 16.000000 - 16 ob 1 T2142 OB55 16 -1.049975 16.000000 - 17 obts 1 T2142 OBT66 17 -1.168775 16.000000 - 18 ob 1 T2142 OB88 18 -1.049975 16.000000 - 19 obts 1 T2142 OBT67 19 -1.168775 16.000000 - 20 ob 1 T2142 OB85 20 -1.049975 16.000000 - 21 obts 1 T2142 OBT65 21 -1.168775 16.000000 - 22 ob 1 T2142 OB78 22 -1.049975 16.000000 - 23 ob 1 T2142 OB87 23 -1.049975 16.000000 - 24 obts 1 T2142 OBT56 24 -1.168775 16.000000 - 25 st 1 T2142 ST7 25 2.100000 28.090000 - 26 st 1 T2142 ST5 26 2.100000 28.090000 - 27 fet 1 T2142 FET6 27 1.575000 55.850000 - 28 st 1 T2142 ST8 28 2.100000 28.090000 - 29 ho 1 T2142 HO1 29 0.425000 1.008000 - 30 ho 1 T2142 HO2 30 0.425000 1.008000 - 31 ho 1 T2142 HO4 31 0.425000 1.008000 - 32 ho 1 T2142 HO3 32 0.425000 1.008000 - 33 oh 1 T2142 OH1 33 -0.949975 16.000000 - 34 oh 1 T2142 OH2 34 -0.949975 16.000000 - 35 oh 1 T2142 OH4 35 -0.949975 16.000000 - 36 oh 1 T2142 OH3 36 -0.949975 16.000000 - 37 feo 1 T2142 FEO4 37 1.575000 55.850000 - 38 feo 1 T2142 FEO2 38 1.575000 55.850000 - 39 feo 1 T2142 FEO1 39 1.575000 55.850000 - 40 feo 1 T2142 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2143.gro b/package/ClayCode/data/data/UCS/TD21/T2143.gro deleted file mode 100644 index 6bd4425f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2143.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2143 - 40 - 1T2143 OB33 1 0.049 0.285 0.590 - 1T2143 OB11 2 0.312 0.742 0.590 - 1T2143OBT22 3 0.049 0.629 0.590 - 1T2143OBT44 4 0.312 0.172 0.590 - 1T2143OBT23 5 0.009 0.457 0.796 - 1T2143OBT41 6 0.272 0.000 0.796 - 1T2143OBT21 7 -0.127 0.686 0.814 - 1T2143OBT34 8 0.137 0.229 0.814 - 1T2143OBT43 9 0.401 0.229 0.814 - 1T2143OBT12 10 0.137 0.686 0.814 - 1T2143 ST3 11 0.017 0.301 0.753 - 1T2143 ST1 12 0.281 0.758 0.753 - 1T2143 FET2 13 0.017 0.613 0.753 - 1T2143 FET4 14 0.281 0.156 0.753 - 1T2143 OB77 15 0.292 0.285 0.370 - 1T2143 OB55 16 0.029 0.742 0.370 - 1T2143 OB66 17 0.292 0.629 0.370 - 1T2143OBT88 18 0.029 0.172 0.370 - 1T2143 OB67 19 0.333 0.457 0.164 - 1T2143OBT85 20 0.069 0.000 0.164 - 1T2143 OB65 21 0.468 0.686 0.146 - 1T2143OBT78 22 0.204 0.229 0.146 - 1T2143OBT87 23 -0.060 0.229 0.146 - 1T2143 OB56 24 0.204 0.686 0.146 - 1T2143 ST7 25 0.324 0.301 0.207 - 1T2143 ST5 26 0.060 0.758 0.207 - 1T2143 ST6 27 0.324 0.613 0.207 - 1T2143 FET8 28 0.060 0.156 0.207 - 1T2143 HO1 29 0.183 0.000 0.583 - 1T2143 HO2 30 0.447 0.457 0.583 - 1T2143 HO4 31 0.158 0.000 0.377 - 1T2143 HO3 32 0.422 0.457 0.377 - 1T2143 OH1 33 0.084 0.000 0.583 - 1T2143 OH2 34 0.348 0.457 0.583 - 1T2143 OH4 35 0.257 0.000 0.377 - 1T2143 OH3 36 0.521 0.457 0.377 - 1T2143 FEO4 37 0.171 0.152 0.480 - 1T2143 FEO2 38 0.434 0.609 0.480 - 1T2143 FEO1 39 0.171 0.762 0.480 - 1T2143 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2143.itp b/package/ClayCode/data/data/UCS/TD21/T2143.itp deleted file mode 100644 index 7c3b8420..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2143.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2143 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2143 OB33 1 -1.049975 16.000000 - 2 ob 1 T2143 OB11 2 -1.049975 16.000000 - 3 obts 1 T2143 OBT22 3 -1.168775 16.000000 - 4 obts 1 T2143 OBT44 4 -1.168775 16.000000 - 5 obts 1 T2143 OBT23 5 -1.168775 16.000000 - 6 obts 1 T2143 OBT41 6 -1.168775 16.000000 - 7 obts 1 T2143 OBT21 7 -1.168775 16.000000 - 8 obts 1 T2143 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2143 OBT43 9 -1.168775 16.000000 - 10 obts 1 T2143 OBT12 10 -1.168775 16.000000 - 11 st 1 T2143 ST3 11 2.100000 28.090000 - 12 st 1 T2143 ST1 12 2.100000 28.090000 - 13 fet 1 T2143 FET2 13 1.575000 55.850000 - 14 fet 1 T2143 FET4 14 1.575000 55.850000 - 15 ob 1 T2143 OB77 15 -1.049975 16.000000 - 16 ob 1 T2143 OB55 16 -1.049975 16.000000 - 17 ob 1 T2143 OB66 17 -1.049975 16.000000 - 18 obts 1 T2143 OBT88 18 -1.168775 16.000000 - 19 ob 1 T2143 OB67 19 -1.049975 16.000000 - 20 obts 1 T2143 OBT85 20 -1.168775 16.000000 - 21 ob 1 T2143 OB65 21 -1.049975 16.000000 - 22 obts 1 T2143 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2143 OBT87 23 -1.168775 16.000000 - 24 ob 1 T2143 OB56 24 -1.049975 16.000000 - 25 st 1 T2143 ST7 25 2.100000 28.090000 - 26 st 1 T2143 ST5 26 2.100000 28.090000 - 27 st 1 T2143 ST6 27 2.100000 28.090000 - 28 fet 1 T2143 FET8 28 1.575000 55.850000 - 29 ho 1 T2143 HO1 29 0.425000 1.008000 - 30 ho 1 T2143 HO2 30 0.425000 1.008000 - 31 ho 1 T2143 HO4 31 0.425000 1.008000 - 32 ho 1 T2143 HO3 32 0.425000 1.008000 - 33 oh 1 T2143 OH1 33 -0.949975 16.000000 - 34 oh 1 T2143 OH2 34 -0.949975 16.000000 - 35 oh 1 T2143 OH4 35 -0.949975 16.000000 - 36 oh 1 T2143 OH3 36 -0.949975 16.000000 - 37 feo 1 T2143 FEO4 37 1.575000 55.850000 - 38 feo 1 T2143 FEO2 38 1.575000 55.850000 - 39 feo 1 T2143 FEO1 39 1.575000 55.850000 - 40 feo 1 T2143 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2144.gro b/package/ClayCode/data/data/UCS/TD21/T2144.gro deleted file mode 100644 index 36dd54a5..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2144.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2144 - 40 - 1T2144 OB33 1 0.049 0.285 0.590 - 1T2144 OB11 2 0.312 0.742 0.590 - 1T2144OBT22 3 0.049 0.629 0.590 - 1T2144OBT44 4 0.312 0.172 0.590 - 1T2144OBT23 5 0.009 0.457 0.796 - 1T2144OBT41 6 0.272 0.000 0.796 - 1T2144OBT21 7 -0.127 0.686 0.814 - 1T2144OBT34 8 0.137 0.229 0.814 - 1T2144OBT43 9 0.401 0.229 0.814 - 1T2144OBT12 10 0.137 0.686 0.814 - 1T2144 ST3 11 0.017 0.301 0.753 - 1T2144 ST1 12 0.281 0.758 0.753 - 1T2144 FET2 13 0.017 0.613 0.753 - 1T2144 FET4 14 0.281 0.156 0.753 - 1T2144 OB77 15 0.292 0.285 0.370 - 1T2144 OB55 16 0.029 0.742 0.370 - 1T2144 OB66 17 0.292 0.629 0.370 - 1T2144 OB88 18 0.029 0.172 0.370 - 1T2144 OB67 19 0.333 0.457 0.164 - 1T2144 OB85 20 0.069 0.000 0.164 - 1T2144 OB65 21 0.468 0.686 0.146 - 1T2144 OB78 22 0.204 0.229 0.146 - 1T2144 OB87 23 -0.060 0.229 0.146 - 1T2144 OB56 24 0.204 0.686 0.146 - 1T2144 ST7 25 0.324 0.301 0.207 - 1T2144 ST5 26 0.060 0.758 0.207 - 1T2144 ST6 27 0.324 0.613 0.207 - 1T2144 ST8 28 0.060 0.156 0.207 - 1T2144 HO1 29 0.183 0.000 0.583 - 1T2144 HO2 30 0.447 0.457 0.583 - 1T2144 HO4 31 0.158 0.000 0.377 - 1T2144 HO3 32 0.422 0.457 0.377 - 1T2144 OH1 33 0.084 0.000 0.583 - 1T2144 OH2 34 0.348 0.457 0.583 - 1T2144 OH4 35 0.257 0.000 0.377 - 1T2144 OH3 36 0.521 0.457 0.377 - 1T2144 AO4 37 0.171 0.152 0.480 - 1T2144 FEO2 38 0.434 0.609 0.480 - 1T2144 FEO1 39 0.171 0.762 0.480 - 1T2144 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2144.itp b/package/ClayCode/data/data/UCS/TD21/T2144.itp deleted file mode 100644 index 4cf854c8..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2144.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2144 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2144 OB33 1 -1.049983 16.000000 - 2 ob 1 T2144 OB11 2 -1.049983 16.000000 - 3 obts 1 T2144 OBT22 3 -1.168783 16.000000 - 4 obts 1 T2144 OBT44 4 -1.168783 16.000000 - 5 obts 1 T2144 OBT23 5 -1.168783 16.000000 - 6 obts 1 T2144 OBT41 6 -1.168783 16.000000 - 7 obts 1 T2144 OBT21 7 -1.168783 16.000000 - 8 obts 1 T2144 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2144 OBT43 9 -1.168783 16.000000 - 10 obts 1 T2144 OBT12 10 -1.168783 16.000000 - 11 st 1 T2144 ST3 11 2.100000 28.090000 - 12 st 1 T2144 ST1 12 2.100000 28.090000 - 13 fet 1 T2144 FET2 13 1.575000 55.850000 - 14 fet 1 T2144 FET4 14 1.575000 55.850000 - 15 ob 1 T2144 OB77 15 -1.049983 16.000000 - 16 ob 1 T2144 OB55 16 -1.049983 16.000000 - 17 ob 1 T2144 OB66 17 -1.049983 16.000000 - 18 ob 1 T2144 OB88 18 -1.049983 16.000000 - 19 ob 1 T2144 OB67 19 -1.049983 16.000000 - 20 ob 1 T2144 OB85 20 -1.049983 16.000000 - 21 ob 1 T2144 OB65 21 -1.049983 16.000000 - 22 ob 1 T2144 OB78 22 -1.049983 16.000000 - 23 ob 1 T2144 OB87 23 -1.049983 16.000000 - 24 ob 1 T2144 OB56 24 -1.049983 16.000000 - 25 st 1 T2144 ST7 25 2.100000 28.090000 - 26 st 1 T2144 ST5 26 2.100000 28.090000 - 27 st 1 T2144 ST6 27 2.100000 28.090000 - 28 st 1 T2144 ST8 28 2.100000 28.090000 - 29 ho 1 T2144 HO1 29 0.425000 1.008000 - 30 ho 1 T2144 HO2 30 0.425000 1.008000 - 31 ho 1 T2144 HO4 31 0.425000 1.008000 - 32 ho 1 T2144 HO3 32 0.425000 1.008000 - 33 oh 1 T2144 OH1 33 -0.949985 16.000000 - 34 oh 1 T2144 OH2 34 -0.949985 16.000000 - 35 oh 1 T2144 OH4 35 -0.949985 16.000000 - 36 oh 1 T2144 OH3 36 -0.949985 16.000000 - 37 ao 1 T2144 AO4 37 1.575000 26.980000 - 38 feo 1 T2144 FEO2 38 1.575000 55.850000 - 39 feo 1 T2144 FEO1 39 1.575000 55.850000 - 40 feo 1 T2144 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2145.gro b/package/ClayCode/data/data/UCS/TD21/T2145.gro deleted file mode 100644 index ffeb016b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2145.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2145 - 40 - 1T2145OBO33 1 0.049 0.285 0.590 - 1T2145 OB11 2 0.312 0.742 0.590 - 1T2145OBT22 3 0.049 0.629 0.590 - 1T2145OBT44 4 0.312 0.172 0.590 - 1T2145OBT23 5 0.009 0.457 0.796 - 1T2145OBT41 6 0.272 0.000 0.796 - 1T2145OBT21 7 -0.127 0.686 0.814 - 1T2145OBT34 8 0.137 0.229 0.814 - 1T2145OBT43 9 0.401 0.229 0.814 - 1T2145OBT12 10 0.137 0.686 0.814 - 1T2145 ST3 11 0.017 0.301 0.753 - 1T2145 ST1 12 0.281 0.758 0.753 - 1T2145 FET2 13 0.017 0.613 0.753 - 1T2145 FET4 14 0.281 0.156 0.753 - 1T2145OBO77 15 0.292 0.285 0.370 - 1T2145 OB55 16 0.029 0.742 0.370 - 1T2145 OB66 17 0.292 0.629 0.370 - 1T2145OBO88 18 0.029 0.172 0.370 - 1T2145 OB67 19 0.333 0.457 0.164 - 1T2145 OB85 20 0.069 0.000 0.164 - 1T2145 OB65 21 0.468 0.686 0.146 - 1T2145 OB78 22 0.204 0.229 0.146 - 1T2145 OB87 23 -0.060 0.229 0.146 - 1T2145 OB56 24 0.204 0.686 0.146 - 1T2145 ST7 25 0.324 0.301 0.207 - 1T2145 ST5 26 0.060 0.758 0.207 - 1T2145 ST6 27 0.324 0.613 0.207 - 1T2145 ST8 28 0.060 0.156 0.207 - 1T2145 HO1 29 0.183 0.000 0.583 - 1T2145 HO2 30 0.447 0.457 0.583 - 1T2145 HO4 31 0.158 0.000 0.377 - 1T2145 HO3 32 0.422 0.457 0.377 - 1T2145 OHS1 33 0.084 0.000 0.583 - 1T2145 OH2 34 0.348 0.457 0.583 - 1T2145 OHS4 35 0.257 0.000 0.377 - 1T2145 OH3 36 0.521 0.457 0.377 - 1T2145 FE24 37 0.171 0.152 0.480 - 1T2145 FEO2 38 0.434 0.609 0.480 - 1T2145 FEO1 39 0.171 0.762 0.480 - 1T2145 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2145.itp b/package/ClayCode/data/data/UCS/TD21/T2145.itp deleted file mode 100644 index 37dd7dd4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2145.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2145 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2145 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2145 OB11 2 -1.055442 16.000000 - 3 obts 1 T2145 OBT22 3 -1.174242 16.000000 - 4 obts 1 T2145 OBT44 4 -1.174242 16.000000 - 5 obts 1 T2145 OBT23 5 -1.174242 16.000000 - 6 obts 1 T2145 OBT41 6 -1.174242 16.000000 - 7 obts 1 T2145 OBT21 7 -1.174242 16.000000 - 8 obts 1 T2145 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2145 OBT43 9 -1.174242 16.000000 - 10 obts 1 T2145 OBT12 10 -1.174242 16.000000 - 11 st 1 T2145 ST3 11 2.100000 28.090000 - 12 st 1 T2145 ST1 12 2.100000 28.090000 - 13 fet 1 T2145 FET2 13 1.575000 55.850000 - 14 fet 1 T2145 FET4 14 1.575000 55.850000 - 15 obos 1 T2145 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2145 OB55 16 -1.055442 16.000000 - 17 ob 1 T2145 OB66 17 -1.055442 16.000000 - 18 obos 1 T2145 OBO88 18 -1.186242 16.000000 - 19 ob 1 T2145 OB67 19 -1.055442 16.000000 - 20 ob 1 T2145 OB85 20 -1.055442 16.000000 - 21 ob 1 T2145 OB65 21 -1.055442 16.000000 - 22 ob 1 T2145 OB78 22 -1.055442 16.000000 - 23 ob 1 T2145 OB87 23 -1.055442 16.000000 - 24 ob 1 T2145 OB56 24 -1.055442 16.000000 - 25 st 1 T2145 ST7 25 2.100000 28.090000 - 26 st 1 T2145 ST5 26 2.100000 28.090000 - 27 st 1 T2145 ST6 27 2.100000 28.090000 - 28 st 1 T2145 ST8 28 2.100000 28.090000 - 29 ho 1 T2145 HO1 29 0.425000 1.008000 - 30 ho 1 T2145 HO2 30 0.425000 1.008000 - 31 ho 1 T2145 HO4 31 0.425000 1.008000 - 32 ho 1 T2145 HO3 32 0.425000 1.008000 - 33 ohs 1 T2145 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2145 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2145 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2145 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2145 FE24 37 1.360000 55.850000 - 38 feo 1 T2145 FEO2 38 1.575000 55.850000 - 39 feo 1 T2145 FEO1 39 1.575000 55.850000 - 40 feo 1 T2145 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2146.gro b/package/ClayCode/data/data/UCS/TD21/T2146.gro deleted file mode 100644 index a64def8a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2146.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2146 - 40 - 1T2146OBO33 1 0.049 0.285 0.590 - 1T2146 OB11 2 0.312 0.742 0.590 - 1T2146OBT22 3 0.049 0.629 0.590 - 1T2146OBT44 4 0.312 0.172 0.590 - 1T2146OBT23 5 0.009 0.457 0.796 - 1T2146OBT41 6 0.272 0.000 0.796 - 1T2146OBT21 7 -0.127 0.686 0.814 - 1T2146OBT34 8 0.137 0.229 0.814 - 1T2146OBT43 9 0.401 0.229 0.814 - 1T2146OBT12 10 0.137 0.686 0.814 - 1T2146 ST3 11 0.017 0.301 0.753 - 1T2146 ST1 12 0.281 0.758 0.753 - 1T2146 FET2 13 0.017 0.613 0.753 - 1T2146 FET4 14 0.281 0.156 0.753 - 1T2146OBO77 15 0.292 0.285 0.370 - 1T2146 OB55 16 0.029 0.742 0.370 - 1T2146 OB66 17 0.292 0.629 0.370 - 1T2146OBO88 18 0.029 0.172 0.370 - 1T2146 OB67 19 0.333 0.457 0.164 - 1T2146 OB85 20 0.069 0.000 0.164 - 1T2146 OB65 21 0.468 0.686 0.146 - 1T2146 OB78 22 0.204 0.229 0.146 - 1T2146 OB87 23 -0.060 0.229 0.146 - 1T2146 OB56 24 0.204 0.686 0.146 - 1T2146 ST7 25 0.324 0.301 0.207 - 1T2146 ST5 26 0.060 0.758 0.207 - 1T2146 ST6 27 0.324 0.613 0.207 - 1T2146 ST8 28 0.060 0.156 0.207 - 1T2146 HO1 29 0.183 0.000 0.583 - 1T2146 HO2 30 0.447 0.457 0.583 - 1T2146 HO4 31 0.158 0.000 0.377 - 1T2146 HO3 32 0.422 0.457 0.377 - 1T2146 OHS1 33 0.084 0.000 0.583 - 1T2146 OH2 34 0.348 0.457 0.583 - 1T2146 OHS4 35 0.257 0.000 0.377 - 1T2146 OH3 36 0.521 0.457 0.377 - 1T2146 MGO4 37 0.171 0.152 0.480 - 1T2146 FEO2 38 0.434 0.609 0.480 - 1T2146 FEO1 39 0.171 0.762 0.480 - 1T2146 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2146.itp b/package/ClayCode/data/data/UCS/TD21/T2146.itp deleted file mode 100644 index 9c9647e7..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2146.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2146 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2146 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2146 OB11 2 -1.055442 16.000000 - 3 obts 1 T2146 OBT22 3 -1.174242 16.000000 - 4 obts 1 T2146 OBT44 4 -1.174242 16.000000 - 5 obts 1 T2146 OBT23 5 -1.174242 16.000000 - 6 obts 1 T2146 OBT41 6 -1.174242 16.000000 - 7 obts 1 T2146 OBT21 7 -1.174242 16.000000 - 8 obts 1 T2146 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2146 OBT43 9 -1.174242 16.000000 - 10 obts 1 T2146 OBT12 10 -1.174242 16.000000 - 11 st 1 T2146 ST3 11 2.100000 28.090000 - 12 st 1 T2146 ST1 12 2.100000 28.090000 - 13 fet 1 T2146 FET2 13 1.575000 55.850000 - 14 fet 1 T2146 FET4 14 1.575000 55.850000 - 15 obos 1 T2146 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2146 OB55 16 -1.055442 16.000000 - 17 ob 1 T2146 OB66 17 -1.055442 16.000000 - 18 obos 1 T2146 OBO88 18 -1.186242 16.000000 - 19 ob 1 T2146 OB67 19 -1.055442 16.000000 - 20 ob 1 T2146 OB85 20 -1.055442 16.000000 - 21 ob 1 T2146 OB65 21 -1.055442 16.000000 - 22 ob 1 T2146 OB78 22 -1.055442 16.000000 - 23 ob 1 T2146 OB87 23 -1.055442 16.000000 - 24 ob 1 T2146 OB56 24 -1.055442 16.000000 - 25 st 1 T2146 ST7 25 2.100000 28.090000 - 26 st 1 T2146 ST5 26 2.100000 28.090000 - 27 st 1 T2146 ST6 27 2.100000 28.090000 - 28 st 1 T2146 ST8 28 2.100000 28.090000 - 29 ho 1 T2146 HO1 29 0.425000 1.008000 - 30 ho 1 T2146 HO2 30 0.425000 1.008000 - 31 ho 1 T2146 HO4 31 0.425000 1.008000 - 32 ho 1 T2146 HO3 32 0.425000 1.008000 - 33 ohs 1 T2146 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2146 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2146 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2146 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2146 MGO4 37 1.360000 24.310000 - 38 feo 1 T2146 FEO2 38 1.575000 55.850000 - 39 feo 1 T2146 FEO1 39 1.575000 55.850000 - 40 feo 1 T2146 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2147.gro b/package/ClayCode/data/data/UCS/TD21/T2147.gro deleted file mode 100644 index 50d9fbba..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2147.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2147 - 40 - 1T2147 OB33 1 0.049 0.285 0.590 - 1T2147 OB11 2 0.312 0.742 0.590 - 1T2147OBT22 3 0.049 0.629 0.590 - 1T2147 OB44 4 0.312 0.172 0.590 - 1T2147OBT23 5 0.009 0.457 0.796 - 1T2147 OB41 6 0.272 0.000 0.796 - 1T2147OBT21 7 -0.127 0.686 0.814 - 1T2147 OB34 8 0.137 0.229 0.814 - 1T2147 OB43 9 0.401 0.229 0.814 - 1T2147OBT12 10 0.137 0.686 0.814 - 1T2147 ST3 11 0.017 0.301 0.753 - 1T2147 ST1 12 0.281 0.758 0.753 - 1T2147 FET2 13 0.017 0.613 0.753 - 1T2147 ST4 14 0.281 0.156 0.753 - 1T2147 OB77 15 0.292 0.285 0.370 - 1T2147 OB55 16 0.029 0.742 0.370 - 1T2147OBT66 17 0.292 0.629 0.370 - 1T2147OBT88 18 0.029 0.172 0.370 - 1T2147OBT67 19 0.333 0.457 0.164 - 1T2147OBT85 20 0.069 0.000 0.164 - 1T2147OBT65 21 0.468 0.686 0.146 - 1T2147OBT78 22 0.204 0.229 0.146 - 1T2147OBT87 23 -0.060 0.229 0.146 - 1T2147OBT56 24 0.204 0.686 0.146 - 1T2147 ST7 25 0.324 0.301 0.207 - 1T2147 ST5 26 0.060 0.758 0.207 - 1T2147 FET6 27 0.324 0.613 0.207 - 1T2147 FET8 28 0.060 0.156 0.207 - 1T2147 HO1 29 0.183 0.000 0.583 - 1T2147 HO2 30 0.447 0.457 0.583 - 1T2147 HO4 31 0.158 0.000 0.377 - 1T2147 HO3 32 0.422 0.457 0.377 - 1T2147 OH1 33 0.084 0.000 0.583 - 1T2147 OH2 34 0.348 0.457 0.583 - 1T2147 OH4 35 0.257 0.000 0.377 - 1T2147 OH3 36 0.521 0.457 0.377 - 1T2147 FEO4 37 0.171 0.152 0.480 - 1T2147 FEO2 38 0.434 0.609 0.480 - 1T2147 FEO1 39 0.171 0.762 0.480 - 1T2147 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2147.itp b/package/ClayCode/data/data/UCS/TD21/T2147.itp deleted file mode 100644 index b79299cb..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2147.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2147 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2147 OB33 1 -1.049975 16.000000 - 2 ob 1 T2147 OB11 2 -1.049975 16.000000 - 3 obts 1 T2147 OBT22 3 -1.168775 16.000000 - 4 ob 1 T2147 OB44 4 -1.049975 16.000000 - 5 obts 1 T2147 OBT23 5 -1.168775 16.000000 - 6 ob 1 T2147 OB41 6 -1.049975 16.000000 - 7 obts 1 T2147 OBT21 7 -1.168775 16.000000 - 8 ob 1 T2147 OB34 8 -1.049975 16.000000 - 9 ob 1 T2147 OB43 9 -1.049975 16.000000 - 10 obts 1 T2147 OBT12 10 -1.168775 16.000000 - 11 st 1 T2147 ST3 11 2.100000 28.090000 - 12 st 1 T2147 ST1 12 2.100000 28.090000 - 13 fet 1 T2147 FET2 13 1.575000 55.850000 - 14 st 1 T2147 ST4 14 2.100000 28.090000 - 15 ob 1 T2147 OB77 15 -1.049975 16.000000 - 16 ob 1 T2147 OB55 16 -1.049975 16.000000 - 17 obts 1 T2147 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2147 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2147 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2147 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2147 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2147 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2147 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2147 OBT56 24 -1.168775 16.000000 - 25 st 1 T2147 ST7 25 2.100000 28.090000 - 26 st 1 T2147 ST5 26 2.100000 28.090000 - 27 fet 1 T2147 FET6 27 1.575000 55.850000 - 28 fet 1 T2147 FET8 28 1.575000 55.850000 - 29 ho 1 T2147 HO1 29 0.425000 1.008000 - 30 ho 1 T2147 HO2 30 0.425000 1.008000 - 31 ho 1 T2147 HO4 31 0.425000 1.008000 - 32 ho 1 T2147 HO3 32 0.425000 1.008000 - 33 oh 1 T2147 OH1 33 -0.949975 16.000000 - 34 oh 1 T2147 OH2 34 -0.949975 16.000000 - 35 oh 1 T2147 OH4 35 -0.949975 16.000000 - 36 oh 1 T2147 OH3 36 -0.949975 16.000000 - 37 feo 1 T2147 FEO4 37 1.575000 55.850000 - 38 feo 1 T2147 FEO2 38 1.575000 55.850000 - 39 feo 1 T2147 FEO1 39 1.575000 55.850000 - 40 feo 1 T2147 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2148.gro b/package/ClayCode/data/data/UCS/TD21/T2148.gro deleted file mode 100644 index ee9266cb..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2148.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2148 - 40 - 1T2148 OB33 1 0.049 0.285 0.590 - 1T2148 OB11 2 0.312 0.742 0.590 - 1T2148OBT22 3 0.049 0.629 0.590 - 1T2148 OB44 4 0.312 0.172 0.590 - 1T2148OBT23 5 0.009 0.457 0.796 - 1T2148 OB41 6 0.272 0.000 0.796 - 1T2148OBT21 7 -0.127 0.686 0.814 - 1T2148 OB34 8 0.137 0.229 0.814 - 1T2148 OB43 9 0.401 0.229 0.814 - 1T2148OBT12 10 0.137 0.686 0.814 - 1T2148 ST3 11 0.017 0.301 0.753 - 1T2148 ST1 12 0.281 0.758 0.753 - 1T2148 FET2 13 0.017 0.613 0.753 - 1T2148 ST4 14 0.281 0.156 0.753 - 1T2148 OB77 15 0.292 0.285 0.370 - 1T2148 OB55 16 0.029 0.742 0.370 - 1T2148OBT66 17 0.292 0.629 0.370 - 1T2148 OB88 18 0.029 0.172 0.370 - 1T2148OBT67 19 0.333 0.457 0.164 - 1T2148 OB85 20 0.069 0.000 0.164 - 1T2148OBT65 21 0.468 0.686 0.146 - 1T2148 OB78 22 0.204 0.229 0.146 - 1T2148 OB87 23 -0.060 0.229 0.146 - 1T2148OBT56 24 0.204 0.686 0.146 - 1T2148 ST7 25 0.324 0.301 0.207 - 1T2148 ST5 26 0.060 0.758 0.207 - 1T2148 FET6 27 0.324 0.613 0.207 - 1T2148 ST8 28 0.060 0.156 0.207 - 1T2148 HO1 29 0.183 0.000 0.583 - 1T2148 HO2 30 0.447 0.457 0.583 - 1T2148 HO4 31 0.158 0.000 0.377 - 1T2148 HO3 32 0.422 0.457 0.377 - 1T2148 OH1 33 0.084 0.000 0.583 - 1T2148 OH2 34 0.348 0.457 0.583 - 1T2148 OH4 35 0.257 0.000 0.377 - 1T2148 OH3 36 0.521 0.457 0.377 - 1T2148 AO4 37 0.171 0.152 0.480 - 1T2148 FEO2 38 0.434 0.609 0.480 - 1T2148 FEO1 39 0.171 0.762 0.480 - 1T2148 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2148.itp b/package/ClayCode/data/data/UCS/TD21/T2148.itp deleted file mode 100644 index a729a4f3..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2148.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2148 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2148 OB33 1 -1.049983 16.000000 - 2 ob 1 T2148 OB11 2 -1.049983 16.000000 - 3 obts 1 T2148 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2148 OB44 4 -1.049983 16.000000 - 5 obts 1 T2148 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2148 OB41 6 -1.049983 16.000000 - 7 obts 1 T2148 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2148 OB34 8 -1.049983 16.000000 - 9 ob 1 T2148 OB43 9 -1.049983 16.000000 - 10 obts 1 T2148 OBT12 10 -1.168783 16.000000 - 11 st 1 T2148 ST3 11 2.100000 28.090000 - 12 st 1 T2148 ST1 12 2.100000 28.090000 - 13 fet 1 T2148 FET2 13 1.575000 55.850000 - 14 st 1 T2148 ST4 14 2.100000 28.090000 - 15 ob 1 T2148 OB77 15 -1.049983 16.000000 - 16 ob 1 T2148 OB55 16 -1.049983 16.000000 - 17 obts 1 T2148 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2148 OB88 18 -1.049983 16.000000 - 19 obts 1 T2148 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2148 OB85 20 -1.049983 16.000000 - 21 obts 1 T2148 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2148 OB78 22 -1.049983 16.000000 - 23 ob 1 T2148 OB87 23 -1.049983 16.000000 - 24 obts 1 T2148 OBT56 24 -1.168783 16.000000 - 25 st 1 T2148 ST7 25 2.100000 28.090000 - 26 st 1 T2148 ST5 26 2.100000 28.090000 - 27 fet 1 T2148 FET6 27 1.575000 55.850000 - 28 st 1 T2148 ST8 28 2.100000 28.090000 - 29 ho 1 T2148 HO1 29 0.425000 1.008000 - 30 ho 1 T2148 HO2 30 0.425000 1.008000 - 31 ho 1 T2148 HO4 31 0.425000 1.008000 - 32 ho 1 T2148 HO3 32 0.425000 1.008000 - 33 oh 1 T2148 OH1 33 -0.949985 16.000000 - 34 oh 1 T2148 OH2 34 -0.949985 16.000000 - 35 oh 1 T2148 OH4 35 -0.949985 16.000000 - 36 oh 1 T2148 OH3 36 -0.949985 16.000000 - 37 ao 1 T2148 AO4 37 1.575000 26.980000 - 38 feo 1 T2148 FEO2 38 1.575000 55.850000 - 39 feo 1 T2148 FEO1 39 1.575000 55.850000 - 40 feo 1 T2148 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2149.gro b/package/ClayCode/data/data/UCS/TD21/T2149.gro deleted file mode 100644 index 14885f7b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2149.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2149 - 40 - 1T2149OBO33 1 0.049 0.285 0.590 - 1T2149 OB11 2 0.312 0.742 0.590 - 1T2149OBT22 3 0.049 0.629 0.590 - 1T2149OBO44 4 0.312 0.172 0.590 - 1T2149OBT23 5 0.009 0.457 0.796 - 1T2149 OB41 6 0.272 0.000 0.796 - 1T2149OBT21 7 -0.127 0.686 0.814 - 1T2149 OB34 8 0.137 0.229 0.814 - 1T2149 OB43 9 0.401 0.229 0.814 - 1T2149OBT12 10 0.137 0.686 0.814 - 1T2149 ST3 11 0.017 0.301 0.753 - 1T2149 ST1 12 0.281 0.758 0.753 - 1T2149 FET2 13 0.017 0.613 0.753 - 1T2149 ST4 14 0.281 0.156 0.753 - 1T2149OBO77 15 0.292 0.285 0.370 - 1T2149 OB55 16 0.029 0.742 0.370 - 1T2149OBT66 17 0.292 0.629 0.370 - 1T2149OBO88 18 0.029 0.172 0.370 - 1T2149OBT67 19 0.333 0.457 0.164 - 1T2149 OB85 20 0.069 0.000 0.164 - 1T2149OBT65 21 0.468 0.686 0.146 - 1T2149 OB78 22 0.204 0.229 0.146 - 1T2149 OB87 23 -0.060 0.229 0.146 - 1T2149OBT56 24 0.204 0.686 0.146 - 1T2149 ST7 25 0.324 0.301 0.207 - 1T2149 ST5 26 0.060 0.758 0.207 - 1T2149 FET6 27 0.324 0.613 0.207 - 1T2149 ST8 28 0.060 0.156 0.207 - 1T2149 HO1 29 0.183 0.000 0.583 - 1T2149 HO2 30 0.447 0.457 0.583 - 1T2149 HO4 31 0.158 0.000 0.377 - 1T2149 HO3 32 0.422 0.457 0.377 - 1T2149 OHS1 33 0.084 0.000 0.583 - 1T2149 OH2 34 0.348 0.457 0.583 - 1T2149 OHS4 35 0.257 0.000 0.377 - 1T2149 OH3 36 0.521 0.457 0.377 - 1T2149 FE24 37 0.171 0.152 0.480 - 1T2149 FEO2 38 0.434 0.609 0.480 - 1T2149 FEO1 39 0.171 0.762 0.480 - 1T2149 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2149.itp b/package/ClayCode/data/data/UCS/TD21/T2149.itp deleted file mode 100644 index e6e34fb2..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2149.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2149 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2149 OBO33 1 -1.180792 16.000000 - 2 ob 1 T2149 OB11 2 -1.049992 16.000000 - 3 obts 1 T2149 OBT22 3 -1.168792 16.000000 - 4 obos 1 T2149 OBO44 4 -1.180792 16.000000 - 5 obts 1 T2149 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2149 OB41 6 -1.049992 16.000000 - 7 obts 1 T2149 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2149 OB34 8 -1.049992 16.000000 - 9 ob 1 T2149 OB43 9 -1.049992 16.000000 - 10 obts 1 T2149 OBT12 10 -1.168792 16.000000 - 11 st 1 T2149 ST3 11 2.100000 28.090000 - 12 st 1 T2149 ST1 12 2.100000 28.090000 - 13 fet 1 T2149 FET2 13 1.575000 55.850000 - 14 st 1 T2149 ST4 14 2.100000 28.090000 - 15 obos 1 T2149 OBO77 15 -1.180792 16.000000 - 16 ob 1 T2149 OB55 16 -1.049992 16.000000 - 17 obts 1 T2149 OBT66 17 -1.168792 16.000000 - 18 obos 1 T2149 OBO88 18 -1.180792 16.000000 - 19 obts 1 T2149 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2149 OB85 20 -1.049992 16.000000 - 21 obts 1 T2149 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2149 OB78 22 -1.049992 16.000000 - 23 ob 1 T2149 OB87 23 -1.049992 16.000000 - 24 obts 1 T2149 OBT56 24 -1.168792 16.000000 - 25 st 1 T2149 ST7 25 2.100000 28.090000 - 26 st 1 T2149 ST5 26 2.100000 28.090000 - 27 fet 1 T2149 FET6 27 1.575000 55.850000 - 28 st 1 T2149 ST8 28 2.100000 28.090000 - 29 ho 1 T2149 HO1 29 0.425000 1.008000 - 30 ho 1 T2149 HO2 30 0.425000 1.008000 - 31 ho 1 T2149 HO4 31 0.425000 1.008000 - 32 ho 1 T2149 HO3 32 0.425000 1.008000 - 33 ohs 1 T2149 OHS1 33 -1.080790 16.000000 - 34 oh 1 T2149 OH2 34 -0.949990 16.000000 - 35 ohs 1 T2149 OHS4 35 -1.080790 16.000000 - 36 oh 1 T2149 OH3 36 -0.949990 16.000000 - 37 fe2 1 T2149 FE24 37 1.360000 55.850000 - 38 feo 1 T2149 FEO2 38 1.575000 55.850000 - 39 feo 1 T2149 FEO1 39 1.575000 55.850000 - 40 feo 1 T2149 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2150.gro b/package/ClayCode/data/data/UCS/TD21/T2150.gro deleted file mode 100644 index e0f5ab7d..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2150.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2150 - 40 - 1T2150OBO33 1 0.049 0.285 0.590 - 1T2150 OB11 2 0.312 0.742 0.590 - 1T2150OBT22 3 0.049 0.629 0.590 - 1T2150OBO44 4 0.312 0.172 0.590 - 1T2150OBT23 5 0.009 0.457 0.796 - 1T2150 OB41 6 0.272 0.000 0.796 - 1T2150OBT21 7 -0.127 0.686 0.814 - 1T2150 OB34 8 0.137 0.229 0.814 - 1T2150 OB43 9 0.401 0.229 0.814 - 1T2150OBT12 10 0.137 0.686 0.814 - 1T2150 ST3 11 0.017 0.301 0.753 - 1T2150 ST1 12 0.281 0.758 0.753 - 1T2150 FET2 13 0.017 0.613 0.753 - 1T2150 ST4 14 0.281 0.156 0.753 - 1T2150OBO77 15 0.292 0.285 0.370 - 1T2150 OB55 16 0.029 0.742 0.370 - 1T2150OBT66 17 0.292 0.629 0.370 - 1T2150OBO88 18 0.029 0.172 0.370 - 1T2150OBT67 19 0.333 0.457 0.164 - 1T2150 OB85 20 0.069 0.000 0.164 - 1T2150OBT65 21 0.468 0.686 0.146 - 1T2150 OB78 22 0.204 0.229 0.146 - 1T2150 OB87 23 -0.060 0.229 0.146 - 1T2150OBT56 24 0.204 0.686 0.146 - 1T2150 ST7 25 0.324 0.301 0.207 - 1T2150 ST5 26 0.060 0.758 0.207 - 1T2150 FET6 27 0.324 0.613 0.207 - 1T2150 ST8 28 0.060 0.156 0.207 - 1T2150 HO1 29 0.183 0.000 0.583 - 1T2150 HO2 30 0.447 0.457 0.583 - 1T2150 HO4 31 0.158 0.000 0.377 - 1T2150 HO3 32 0.422 0.457 0.377 - 1T2150 OHS1 33 0.084 0.000 0.583 - 1T2150 OH2 34 0.348 0.457 0.583 - 1T2150 OHS4 35 0.257 0.000 0.377 - 1T2150 OH3 36 0.521 0.457 0.377 - 1T2150 MGO4 37 0.171 0.152 0.480 - 1T2150 FEO2 38 0.434 0.609 0.480 - 1T2150 FEO1 39 0.171 0.762 0.480 - 1T2150 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2150.itp b/package/ClayCode/data/data/UCS/TD21/T2150.itp deleted file mode 100644 index 30fea190..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2150.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2150 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2150 OBO33 1 -1.180792 16.000000 - 2 ob 1 T2150 OB11 2 -1.049992 16.000000 - 3 obts 1 T2150 OBT22 3 -1.168792 16.000000 - 4 obos 1 T2150 OBO44 4 -1.180792 16.000000 - 5 obts 1 T2150 OBT23 5 -1.168792 16.000000 - 6 ob 1 T2150 OB41 6 -1.049992 16.000000 - 7 obts 1 T2150 OBT21 7 -1.168792 16.000000 - 8 ob 1 T2150 OB34 8 -1.049992 16.000000 - 9 ob 1 T2150 OB43 9 -1.049992 16.000000 - 10 obts 1 T2150 OBT12 10 -1.168792 16.000000 - 11 st 1 T2150 ST3 11 2.100000 28.090000 - 12 st 1 T2150 ST1 12 2.100000 28.090000 - 13 fet 1 T2150 FET2 13 1.575000 55.850000 - 14 st 1 T2150 ST4 14 2.100000 28.090000 - 15 obos 1 T2150 OBO77 15 -1.180792 16.000000 - 16 ob 1 T2150 OB55 16 -1.049992 16.000000 - 17 obts 1 T2150 OBT66 17 -1.168792 16.000000 - 18 obos 1 T2150 OBO88 18 -1.180792 16.000000 - 19 obts 1 T2150 OBT67 19 -1.168792 16.000000 - 20 ob 1 T2150 OB85 20 -1.049992 16.000000 - 21 obts 1 T2150 OBT65 21 -1.168792 16.000000 - 22 ob 1 T2150 OB78 22 -1.049992 16.000000 - 23 ob 1 T2150 OB87 23 -1.049992 16.000000 - 24 obts 1 T2150 OBT56 24 -1.168792 16.000000 - 25 st 1 T2150 ST7 25 2.100000 28.090000 - 26 st 1 T2150 ST5 26 2.100000 28.090000 - 27 fet 1 T2150 FET6 27 1.575000 55.850000 - 28 st 1 T2150 ST8 28 2.100000 28.090000 - 29 ho 1 T2150 HO1 29 0.425000 1.008000 - 30 ho 1 T2150 HO2 30 0.425000 1.008000 - 31 ho 1 T2150 HO4 31 0.425000 1.008000 - 32 ho 1 T2150 HO3 32 0.425000 1.008000 - 33 ohs 1 T2150 OHS1 33 -1.080790 16.000000 - 34 oh 1 T2150 OH2 34 -0.949990 16.000000 - 35 ohs 1 T2150 OHS4 35 -1.080790 16.000000 - 36 oh 1 T2150 OH3 36 -0.949990 16.000000 - 37 mgo 1 T2150 MGO4 37 1.360000 24.310000 - 38 feo 1 T2150 FEO2 38 1.575000 55.850000 - 39 feo 1 T2150 FEO1 39 1.575000 55.850000 - 40 feo 1 T2150 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2151.gro b/package/ClayCode/data/data/UCS/TD21/T2151.gro deleted file mode 100644 index ff6fd37a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2151.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2151 - 40 - 1T2151 OB33 1 0.049 0.285 0.590 - 1T2151 OB11 2 0.312 0.742 0.590 - 1T2151OBT22 3 0.049 0.629 0.590 - 1T2151 OB44 4 0.312 0.172 0.590 - 1T2151OBT23 5 0.009 0.457 0.796 - 1T2151 OB41 6 0.272 0.000 0.796 - 1T2151OBT21 7 -0.127 0.686 0.814 - 1T2151 OB34 8 0.137 0.229 0.814 - 1T2151 OB43 9 0.401 0.229 0.814 - 1T2151OBT12 10 0.137 0.686 0.814 - 1T2151 ST3 11 0.017 0.301 0.753 - 1T2151 ST1 12 0.281 0.758 0.753 - 1T2151 FET2 13 0.017 0.613 0.753 - 1T2151 ST4 14 0.281 0.156 0.753 - 1T2151 OB77 15 0.292 0.285 0.370 - 1T2151 OB55 16 0.029 0.742 0.370 - 1T2151 OB66 17 0.292 0.629 0.370 - 1T2151OBT88 18 0.029 0.172 0.370 - 1T2151 OB67 19 0.333 0.457 0.164 - 1T2151OBT85 20 0.069 0.000 0.164 - 1T2151 OB65 21 0.468 0.686 0.146 - 1T2151OBT78 22 0.204 0.229 0.146 - 1T2151OBT87 23 -0.060 0.229 0.146 - 1T2151 OB56 24 0.204 0.686 0.146 - 1T2151 ST7 25 0.324 0.301 0.207 - 1T2151 ST5 26 0.060 0.758 0.207 - 1T2151 ST6 27 0.324 0.613 0.207 - 1T2151 FET8 28 0.060 0.156 0.207 - 1T2151 HO1 29 0.183 0.000 0.583 - 1T2151 HO2 30 0.447 0.457 0.583 - 1T2151 HO4 31 0.158 0.000 0.377 - 1T2151 HO3 32 0.422 0.457 0.377 - 1T2151 OH1 33 0.084 0.000 0.583 - 1T2151 OH2 34 0.348 0.457 0.583 - 1T2151 OH4 35 0.257 0.000 0.377 - 1T2151 OH3 36 0.521 0.457 0.377 - 1T2151 AO4 37 0.171 0.152 0.480 - 1T2151 FEO2 38 0.434 0.609 0.480 - 1T2151 FEO1 39 0.171 0.762 0.480 - 1T2151 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2151.itp b/package/ClayCode/data/data/UCS/TD21/T2151.itp deleted file mode 100644 index 2c6a125a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2151.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2151 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2151 OB33 1 -1.049983 16.000000 - 2 ob 1 T2151 OB11 2 -1.049983 16.000000 - 3 obts 1 T2151 OBT22 3 -1.168783 16.000000 - 4 ob 1 T2151 OB44 4 -1.049983 16.000000 - 5 obts 1 T2151 OBT23 5 -1.168783 16.000000 - 6 ob 1 T2151 OB41 6 -1.049983 16.000000 - 7 obts 1 T2151 OBT21 7 -1.168783 16.000000 - 8 ob 1 T2151 OB34 8 -1.049983 16.000000 - 9 ob 1 T2151 OB43 9 -1.049983 16.000000 - 10 obts 1 T2151 OBT12 10 -1.168783 16.000000 - 11 st 1 T2151 ST3 11 2.100000 28.090000 - 12 st 1 T2151 ST1 12 2.100000 28.090000 - 13 fet 1 T2151 FET2 13 1.575000 55.850000 - 14 st 1 T2151 ST4 14 2.100000 28.090000 - 15 ob 1 T2151 OB77 15 -1.049983 16.000000 - 16 ob 1 T2151 OB55 16 -1.049983 16.000000 - 17 ob 1 T2151 OB66 17 -1.049983 16.000000 - 18 obts 1 T2151 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2151 OB67 19 -1.049983 16.000000 - 20 obts 1 T2151 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2151 OB65 21 -1.049983 16.000000 - 22 obts 1 T2151 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2151 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2151 OB56 24 -1.049983 16.000000 - 25 st 1 T2151 ST7 25 2.100000 28.090000 - 26 st 1 T2151 ST5 26 2.100000 28.090000 - 27 st 1 T2151 ST6 27 2.100000 28.090000 - 28 fet 1 T2151 FET8 28 1.575000 55.850000 - 29 ho 1 T2151 HO1 29 0.425000 1.008000 - 30 ho 1 T2151 HO2 30 0.425000 1.008000 - 31 ho 1 T2151 HO4 31 0.425000 1.008000 - 32 ho 1 T2151 HO3 32 0.425000 1.008000 - 33 oh 1 T2151 OH1 33 -0.949985 16.000000 - 34 oh 1 T2151 OH2 34 -0.949985 16.000000 - 35 oh 1 T2151 OH4 35 -0.949985 16.000000 - 36 oh 1 T2151 OH3 36 -0.949985 16.000000 - 37 ao 1 T2151 AO4 37 1.575000 26.980000 - 38 feo 1 T2151 FEO2 38 1.575000 55.850000 - 39 feo 1 T2151 FEO1 39 1.575000 55.850000 - 40 feo 1 T2151 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2152.gro b/package/ClayCode/data/data/UCS/TD21/T2152.gro deleted file mode 100644 index 353793b8..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2152.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2152 - 40 - 1T2152OBO33 1 0.049 0.285 0.590 - 1T2152 OB11 2 0.312 0.742 0.590 - 1T2152OBT22 3 0.049 0.629 0.590 - 1T2152OBO44 4 0.312 0.172 0.590 - 1T2152OBT23 5 0.009 0.457 0.796 - 1T2152 OB41 6 0.272 0.000 0.796 - 1T2152OBT21 7 -0.127 0.686 0.814 - 1T2152 OB34 8 0.137 0.229 0.814 - 1T2152 OB43 9 0.401 0.229 0.814 - 1T2152OBT12 10 0.137 0.686 0.814 - 1T2152 ST3 11 0.017 0.301 0.753 - 1T2152 ST1 12 0.281 0.758 0.753 - 1T2152 FET2 13 0.017 0.613 0.753 - 1T2152 ST4 14 0.281 0.156 0.753 - 1T2152OBO77 15 0.292 0.285 0.370 - 1T2152 OB55 16 0.029 0.742 0.370 - 1T2152 OB66 17 0.292 0.629 0.370 - 1T2152OBT88 18 0.029 0.172 0.370 - 1T2152 OB67 19 0.333 0.457 0.164 - 1T2152OBT85 20 0.069 0.000 0.164 - 1T2152 OB65 21 0.468 0.686 0.146 - 1T2152OBT78 22 0.204 0.229 0.146 - 1T2152OBT87 23 -0.060 0.229 0.146 - 1T2152 OB56 24 0.204 0.686 0.146 - 1T2152 ST7 25 0.324 0.301 0.207 - 1T2152 ST5 26 0.060 0.758 0.207 - 1T2152 ST6 27 0.324 0.613 0.207 - 1T2152 FET8 28 0.060 0.156 0.207 - 1T2152 HO1 29 0.183 0.000 0.583 - 1T2152 HO2 30 0.447 0.457 0.583 - 1T2152 HO4 31 0.158 0.000 0.377 - 1T2152 HO3 32 0.422 0.457 0.377 - 1T2152 OHS1 33 0.084 0.000 0.583 - 1T2152 OH2 34 0.348 0.457 0.583 - 1T2152 OHS4 35 0.257 0.000 0.377 - 1T2152 OH3 36 0.521 0.457 0.377 - 1T2152 FE24 37 0.171 0.152 0.480 - 1T2152 FEO2 38 0.434 0.609 0.480 - 1T2152 FEO1 39 0.171 0.762 0.480 - 1T2152 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2152.itp b/package/ClayCode/data/data/UCS/TD21/T2152.itp deleted file mode 100644 index f80e0765..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2152.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2152 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2152 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2152 OB11 2 -1.055442 16.000000 - 3 obts 1 T2152 OBT22 3 -1.174242 16.000000 - 4 obos 1 T2152 OBO44 4 -1.186242 16.000000 - 5 obts 1 T2152 OBT23 5 -1.174242 16.000000 - 6 ob 1 T2152 OB41 6 -1.055442 16.000000 - 7 obts 1 T2152 OBT21 7 -1.174242 16.000000 - 8 ob 1 T2152 OB34 8 -1.055442 16.000000 - 9 ob 1 T2152 OB43 9 -1.055442 16.000000 - 10 obts 1 T2152 OBT12 10 -1.174242 16.000000 - 11 st 1 T2152 ST3 11 2.100000 28.090000 - 12 st 1 T2152 ST1 12 2.100000 28.090000 - 13 fet 1 T2152 FET2 13 1.575000 55.850000 - 14 st 1 T2152 ST4 14 2.100000 28.090000 - 15 obos 1 T2152 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2152 OB55 16 -1.055442 16.000000 - 17 ob 1 T2152 OB66 17 -1.055442 16.000000 - 18 obts 1 T2152 OBT88 18 -1.174242 16.000000 - 19 ob 1 T2152 OB67 19 -1.055442 16.000000 - 20 obts 1 T2152 OBT85 20 -1.174242 16.000000 - 21 ob 1 T2152 OB65 21 -1.055442 16.000000 - 22 obts 1 T2152 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2152 OBT87 23 -1.174242 16.000000 - 24 ob 1 T2152 OB56 24 -1.055442 16.000000 - 25 st 1 T2152 ST7 25 2.100000 28.090000 - 26 st 1 T2152 ST5 26 2.100000 28.090000 - 27 st 1 T2152 ST6 27 2.100000 28.090000 - 28 fet 1 T2152 FET8 28 1.575000 55.850000 - 29 ho 1 T2152 HO1 29 0.425000 1.008000 - 30 ho 1 T2152 HO2 30 0.425000 1.008000 - 31 ho 1 T2152 HO4 31 0.425000 1.008000 - 32 ho 1 T2152 HO3 32 0.425000 1.008000 - 33 ohs 1 T2152 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2152 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2152 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2152 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2152 FE24 37 1.360000 55.850000 - 38 feo 1 T2152 FEO2 38 1.575000 55.850000 - 39 feo 1 T2152 FEO1 39 1.575000 55.850000 - 40 feo 1 T2152 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2153.gro b/package/ClayCode/data/data/UCS/TD21/T2153.gro deleted file mode 100644 index 43a34e02..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2153.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2153 - 40 - 1T2153OBO33 1 0.049 0.285 0.590 - 1T2153 OB11 2 0.312 0.742 0.590 - 1T2153OBT22 3 0.049 0.629 0.590 - 1T2153OBO44 4 0.312 0.172 0.590 - 1T2153OBT23 5 0.009 0.457 0.796 - 1T2153 OB41 6 0.272 0.000 0.796 - 1T2153OBT21 7 -0.127 0.686 0.814 - 1T2153 OB34 8 0.137 0.229 0.814 - 1T2153 OB43 9 0.401 0.229 0.814 - 1T2153OBT12 10 0.137 0.686 0.814 - 1T2153 ST3 11 0.017 0.301 0.753 - 1T2153 ST1 12 0.281 0.758 0.753 - 1T2153 FET2 13 0.017 0.613 0.753 - 1T2153 ST4 14 0.281 0.156 0.753 - 1T2153OBO77 15 0.292 0.285 0.370 - 1T2153 OB55 16 0.029 0.742 0.370 - 1T2153 OB66 17 0.292 0.629 0.370 - 1T2153OBT88 18 0.029 0.172 0.370 - 1T2153 OB67 19 0.333 0.457 0.164 - 1T2153OBT85 20 0.069 0.000 0.164 - 1T2153 OB65 21 0.468 0.686 0.146 - 1T2153OBT78 22 0.204 0.229 0.146 - 1T2153OBT87 23 -0.060 0.229 0.146 - 1T2153 OB56 24 0.204 0.686 0.146 - 1T2153 ST7 25 0.324 0.301 0.207 - 1T2153 ST5 26 0.060 0.758 0.207 - 1T2153 ST6 27 0.324 0.613 0.207 - 1T2153 FET8 28 0.060 0.156 0.207 - 1T2153 HO1 29 0.183 0.000 0.583 - 1T2153 HO2 30 0.447 0.457 0.583 - 1T2153 HO4 31 0.158 0.000 0.377 - 1T2153 HO3 32 0.422 0.457 0.377 - 1T2153 OHS1 33 0.084 0.000 0.583 - 1T2153 OH2 34 0.348 0.457 0.583 - 1T2153 OHS4 35 0.257 0.000 0.377 - 1T2153 OH3 36 0.521 0.457 0.377 - 1T2153 MGO4 37 0.171 0.152 0.480 - 1T2153 FEO2 38 0.434 0.609 0.480 - 1T2153 FEO1 39 0.171 0.762 0.480 - 1T2153 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2153.itp b/package/ClayCode/data/data/UCS/TD21/T2153.itp deleted file mode 100644 index 4b98081a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2153.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2153 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2153 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2153 OB11 2 -1.055442 16.000000 - 3 obts 1 T2153 OBT22 3 -1.174242 16.000000 - 4 obos 1 T2153 OBO44 4 -1.186242 16.000000 - 5 obts 1 T2153 OBT23 5 -1.174242 16.000000 - 6 ob 1 T2153 OB41 6 -1.055442 16.000000 - 7 obts 1 T2153 OBT21 7 -1.174242 16.000000 - 8 ob 1 T2153 OB34 8 -1.055442 16.000000 - 9 ob 1 T2153 OB43 9 -1.055442 16.000000 - 10 obts 1 T2153 OBT12 10 -1.174242 16.000000 - 11 st 1 T2153 ST3 11 2.100000 28.090000 - 12 st 1 T2153 ST1 12 2.100000 28.090000 - 13 fet 1 T2153 FET2 13 1.575000 55.850000 - 14 st 1 T2153 ST4 14 2.100000 28.090000 - 15 obos 1 T2153 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2153 OB55 16 -1.055442 16.000000 - 17 ob 1 T2153 OB66 17 -1.055442 16.000000 - 18 obts 1 T2153 OBT88 18 -1.174242 16.000000 - 19 ob 1 T2153 OB67 19 -1.055442 16.000000 - 20 obts 1 T2153 OBT85 20 -1.174242 16.000000 - 21 ob 1 T2153 OB65 21 -1.055442 16.000000 - 22 obts 1 T2153 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2153 OBT87 23 -1.174242 16.000000 - 24 ob 1 T2153 OB56 24 -1.055442 16.000000 - 25 st 1 T2153 ST7 25 2.100000 28.090000 - 26 st 1 T2153 ST5 26 2.100000 28.090000 - 27 st 1 T2153 ST6 27 2.100000 28.090000 - 28 fet 1 T2153 FET8 28 1.575000 55.850000 - 29 ho 1 T2153 HO1 29 0.425000 1.008000 - 30 ho 1 T2153 HO2 30 0.425000 1.008000 - 31 ho 1 T2153 HO4 31 0.425000 1.008000 - 32 ho 1 T2153 HO3 32 0.425000 1.008000 - 33 ohs 1 T2153 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2153 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2153 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2153 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2153 MGO4 37 1.360000 24.310000 - 38 feo 1 T2153 FEO2 38 1.575000 55.850000 - 39 feo 1 T2153 FEO1 39 1.575000 55.850000 - 40 feo 1 T2153 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2154.gro b/package/ClayCode/data/data/UCS/TD21/T2154.gro deleted file mode 100644 index 054886c4..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2154.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2154 - 40 - 1T2154 OB33 1 0.049 0.285 0.590 - 1T2154 OB11 2 0.312 0.742 0.590 - 1T2154 OB22 3 0.049 0.629 0.590 - 1T2154OBT44 4 0.312 0.172 0.590 - 1T2154 OB23 5 0.009 0.457 0.796 - 1T2154OBT41 6 0.272 0.000 0.796 - 1T2154 OB21 7 -0.127 0.686 0.814 - 1T2154OBT34 8 0.137 0.229 0.814 - 1T2154OBT43 9 0.401 0.229 0.814 - 1T2154 OB12 10 0.137 0.686 0.814 - 1T2154 ST3 11 0.017 0.301 0.753 - 1T2154 ST1 12 0.281 0.758 0.753 - 1T2154 ST2 13 0.017 0.613 0.753 - 1T2154 FET4 14 0.281 0.156 0.753 - 1T2154 OB77 15 0.292 0.285 0.370 - 1T2154 OB55 16 0.029 0.742 0.370 - 1T2154OBT66 17 0.292 0.629 0.370 - 1T2154OBT88 18 0.029 0.172 0.370 - 1T2154OBT67 19 0.333 0.457 0.164 - 1T2154OBT85 20 0.069 0.000 0.164 - 1T2154OBT65 21 0.468 0.686 0.146 - 1T2154OBT78 22 0.204 0.229 0.146 - 1T2154OBT87 23 -0.060 0.229 0.146 - 1T2154OBT56 24 0.204 0.686 0.146 - 1T2154 ST7 25 0.324 0.301 0.207 - 1T2154 ST5 26 0.060 0.758 0.207 - 1T2154 FET6 27 0.324 0.613 0.207 - 1T2154 FET8 28 0.060 0.156 0.207 - 1T2154 HO1 29 0.183 0.000 0.583 - 1T2154 HO2 30 0.447 0.457 0.583 - 1T2154 HO4 31 0.158 0.000 0.377 - 1T2154 HO3 32 0.422 0.457 0.377 - 1T2154 OH1 33 0.084 0.000 0.583 - 1T2154 OH2 34 0.348 0.457 0.583 - 1T2154 OH4 35 0.257 0.000 0.377 - 1T2154 OH3 36 0.521 0.457 0.377 - 1T2154 FEO4 37 0.171 0.152 0.480 - 1T2154 FEO2 38 0.434 0.609 0.480 - 1T2154 FEO1 39 0.171 0.762 0.480 - 1T2154 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2154.itp b/package/ClayCode/data/data/UCS/TD21/T2154.itp deleted file mode 100644 index 8655bf35..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2154.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2154 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2154 OB33 1 -1.049975 16.000000 - 2 ob 1 T2154 OB11 2 -1.049975 16.000000 - 3 ob 1 T2154 OB22 3 -1.049975 16.000000 - 4 obts 1 T2154 OBT44 4 -1.168775 16.000000 - 5 ob 1 T2154 OB23 5 -1.049975 16.000000 - 6 obts 1 T2154 OBT41 6 -1.168775 16.000000 - 7 ob 1 T2154 OB21 7 -1.049975 16.000000 - 8 obts 1 T2154 OBT34 8 -1.168775 16.000000 - 9 obts 1 T2154 OBT43 9 -1.168775 16.000000 - 10 ob 1 T2154 OB12 10 -1.049975 16.000000 - 11 st 1 T2154 ST3 11 2.100000 28.090000 - 12 st 1 T2154 ST1 12 2.100000 28.090000 - 13 st 1 T2154 ST2 13 2.100000 28.090000 - 14 fet 1 T2154 FET4 14 1.575000 55.850000 - 15 ob 1 T2154 OB77 15 -1.049975 16.000000 - 16 ob 1 T2154 OB55 16 -1.049975 16.000000 - 17 obts 1 T2154 OBT66 17 -1.168775 16.000000 - 18 obts 1 T2154 OBT88 18 -1.168775 16.000000 - 19 obts 1 T2154 OBT67 19 -1.168775 16.000000 - 20 obts 1 T2154 OBT85 20 -1.168775 16.000000 - 21 obts 1 T2154 OBT65 21 -1.168775 16.000000 - 22 obts 1 T2154 OBT78 22 -1.168775 16.000000 - 23 obts 1 T2154 OBT87 23 -1.168775 16.000000 - 24 obts 1 T2154 OBT56 24 -1.168775 16.000000 - 25 st 1 T2154 ST7 25 2.100000 28.090000 - 26 st 1 T2154 ST5 26 2.100000 28.090000 - 27 fet 1 T2154 FET6 27 1.575000 55.850000 - 28 fet 1 T2154 FET8 28 1.575000 55.850000 - 29 ho 1 T2154 HO1 29 0.425000 1.008000 - 30 ho 1 T2154 HO2 30 0.425000 1.008000 - 31 ho 1 T2154 HO4 31 0.425000 1.008000 - 32 ho 1 T2154 HO3 32 0.425000 1.008000 - 33 oh 1 T2154 OH1 33 -0.949975 16.000000 - 34 oh 1 T2154 OH2 34 -0.949975 16.000000 - 35 oh 1 T2154 OH4 35 -0.949975 16.000000 - 36 oh 1 T2154 OH3 36 -0.949975 16.000000 - 37 feo 1 T2154 FEO4 37 1.575000 55.850000 - 38 feo 1 T2154 FEO2 38 1.575000 55.850000 - 39 feo 1 T2154 FEO1 39 1.575000 55.850000 - 40 feo 1 T2154 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2155.gro b/package/ClayCode/data/data/UCS/TD21/T2155.gro deleted file mode 100644 index 1c92043a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2155.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2155 - 40 - 1T2155 OB33 1 0.049 0.285 0.590 - 1T2155 OB11 2 0.312 0.742 0.590 - 1T2155 OB22 3 0.049 0.629 0.590 - 1T2155OBT44 4 0.312 0.172 0.590 - 1T2155 OB23 5 0.009 0.457 0.796 - 1T2155OBT41 6 0.272 0.000 0.796 - 1T2155 OB21 7 -0.127 0.686 0.814 - 1T2155OBT34 8 0.137 0.229 0.814 - 1T2155OBT43 9 0.401 0.229 0.814 - 1T2155 OB12 10 0.137 0.686 0.814 - 1T2155 ST3 11 0.017 0.301 0.753 - 1T2155 ST1 12 0.281 0.758 0.753 - 1T2155 ST2 13 0.017 0.613 0.753 - 1T2155 FET4 14 0.281 0.156 0.753 - 1T2155 OB77 15 0.292 0.285 0.370 - 1T2155 OB55 16 0.029 0.742 0.370 - 1T2155OBT66 17 0.292 0.629 0.370 - 1T2155 OB88 18 0.029 0.172 0.370 - 1T2155OBT67 19 0.333 0.457 0.164 - 1T2155 OB85 20 0.069 0.000 0.164 - 1T2155OBT65 21 0.468 0.686 0.146 - 1T2155 OB78 22 0.204 0.229 0.146 - 1T2155 OB87 23 -0.060 0.229 0.146 - 1T2155OBT56 24 0.204 0.686 0.146 - 1T2155 ST7 25 0.324 0.301 0.207 - 1T2155 ST5 26 0.060 0.758 0.207 - 1T2155 FET6 27 0.324 0.613 0.207 - 1T2155 ST8 28 0.060 0.156 0.207 - 1T2155 HO1 29 0.183 0.000 0.583 - 1T2155 HO2 30 0.447 0.457 0.583 - 1T2155 HO4 31 0.158 0.000 0.377 - 1T2155 HO3 32 0.422 0.457 0.377 - 1T2155 OH1 33 0.084 0.000 0.583 - 1T2155 OH2 34 0.348 0.457 0.583 - 1T2155 OH4 35 0.257 0.000 0.377 - 1T2155 OH3 36 0.521 0.457 0.377 - 1T2155 AO4 37 0.171 0.152 0.480 - 1T2155 FEO2 38 0.434 0.609 0.480 - 1T2155 FEO1 39 0.171 0.762 0.480 - 1T2155 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2155.itp b/package/ClayCode/data/data/UCS/TD21/T2155.itp deleted file mode 100644 index 83c38190..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2155.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2155 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2155 OB33 1 -1.049983 16.000000 - 2 ob 1 T2155 OB11 2 -1.049983 16.000000 - 3 ob 1 T2155 OB22 3 -1.049983 16.000000 - 4 obts 1 T2155 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2155 OB23 5 -1.049983 16.000000 - 6 obts 1 T2155 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2155 OB21 7 -1.049983 16.000000 - 8 obts 1 T2155 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2155 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2155 OB12 10 -1.049983 16.000000 - 11 st 1 T2155 ST3 11 2.100000 28.090000 - 12 st 1 T2155 ST1 12 2.100000 28.090000 - 13 st 1 T2155 ST2 13 2.100000 28.090000 - 14 fet 1 T2155 FET4 14 1.575000 55.850000 - 15 ob 1 T2155 OB77 15 -1.049983 16.000000 - 16 ob 1 T2155 OB55 16 -1.049983 16.000000 - 17 obts 1 T2155 OBT66 17 -1.168783 16.000000 - 18 ob 1 T2155 OB88 18 -1.049983 16.000000 - 19 obts 1 T2155 OBT67 19 -1.168783 16.000000 - 20 ob 1 T2155 OB85 20 -1.049983 16.000000 - 21 obts 1 T2155 OBT65 21 -1.168783 16.000000 - 22 ob 1 T2155 OB78 22 -1.049983 16.000000 - 23 ob 1 T2155 OB87 23 -1.049983 16.000000 - 24 obts 1 T2155 OBT56 24 -1.168783 16.000000 - 25 st 1 T2155 ST7 25 2.100000 28.090000 - 26 st 1 T2155 ST5 26 2.100000 28.090000 - 27 fet 1 T2155 FET6 27 1.575000 55.850000 - 28 st 1 T2155 ST8 28 2.100000 28.090000 - 29 ho 1 T2155 HO1 29 0.425000 1.008000 - 30 ho 1 T2155 HO2 30 0.425000 1.008000 - 31 ho 1 T2155 HO4 31 0.425000 1.008000 - 32 ho 1 T2155 HO3 32 0.425000 1.008000 - 33 oh 1 T2155 OH1 33 -0.949985 16.000000 - 34 oh 1 T2155 OH2 34 -0.949985 16.000000 - 35 oh 1 T2155 OH4 35 -0.949985 16.000000 - 36 oh 1 T2155 OH3 36 -0.949985 16.000000 - 37 ao 1 T2155 AO4 37 1.575000 26.980000 - 38 feo 1 T2155 FEO2 38 1.575000 55.850000 - 39 feo 1 T2155 FEO1 39 1.575000 55.850000 - 40 feo 1 T2155 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2156.gro b/package/ClayCode/data/data/UCS/TD21/T2156.gro deleted file mode 100644 index 0690e90e..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2156.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2156 - 40 - 1T2156OBO33 1 0.049 0.285 0.590 - 1T2156 OB11 2 0.312 0.742 0.590 - 1T2156 OB22 3 0.049 0.629 0.590 - 1T2156OBT44 4 0.312 0.172 0.590 - 1T2156 OB23 5 0.009 0.457 0.796 - 1T2156OBT41 6 0.272 0.000 0.796 - 1T2156 OB21 7 -0.127 0.686 0.814 - 1T2156OBT34 8 0.137 0.229 0.814 - 1T2156OBT43 9 0.401 0.229 0.814 - 1T2156 OB12 10 0.137 0.686 0.814 - 1T2156 ST3 11 0.017 0.301 0.753 - 1T2156 ST1 12 0.281 0.758 0.753 - 1T2156 ST2 13 0.017 0.613 0.753 - 1T2156 FET4 14 0.281 0.156 0.753 - 1T2156OBO77 15 0.292 0.285 0.370 - 1T2156 OB55 16 0.029 0.742 0.370 - 1T2156OBT66 17 0.292 0.629 0.370 - 1T2156OBO88 18 0.029 0.172 0.370 - 1T2156OBT67 19 0.333 0.457 0.164 - 1T2156 OB85 20 0.069 0.000 0.164 - 1T2156OBT65 21 0.468 0.686 0.146 - 1T2156 OB78 22 0.204 0.229 0.146 - 1T2156 OB87 23 -0.060 0.229 0.146 - 1T2156OBT56 24 0.204 0.686 0.146 - 1T2156 ST7 25 0.324 0.301 0.207 - 1T2156 ST5 26 0.060 0.758 0.207 - 1T2156 FET6 27 0.324 0.613 0.207 - 1T2156 ST8 28 0.060 0.156 0.207 - 1T2156 HO1 29 0.183 0.000 0.583 - 1T2156 HO2 30 0.447 0.457 0.583 - 1T2156 HO4 31 0.158 0.000 0.377 - 1T2156 HO3 32 0.422 0.457 0.377 - 1T2156 OHS1 33 0.084 0.000 0.583 - 1T2156 OH2 34 0.348 0.457 0.583 - 1T2156 OHS4 35 0.257 0.000 0.377 - 1T2156 OH3 36 0.521 0.457 0.377 - 1T2156 FE24 37 0.171 0.152 0.480 - 1T2156 FEO2 38 0.434 0.609 0.480 - 1T2156 FEO1 39 0.171 0.762 0.480 - 1T2156 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2156.itp b/package/ClayCode/data/data/UCS/TD21/T2156.itp deleted file mode 100644 index 46d8d23a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2156.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2156 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2156 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2156 OB11 2 -1.055442 16.000000 - 3 ob 1 T2156 OB22 3 -1.055442 16.000000 - 4 obts 1 T2156 OBT44 4 -1.174242 16.000000 - 5 ob 1 T2156 OB23 5 -1.055442 16.000000 - 6 obts 1 T2156 OBT41 6 -1.174242 16.000000 - 7 ob 1 T2156 OB21 7 -1.055442 16.000000 - 8 obts 1 T2156 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2156 OBT43 9 -1.174242 16.000000 - 10 ob 1 T2156 OB12 10 -1.055442 16.000000 - 11 st 1 T2156 ST3 11 2.100000 28.090000 - 12 st 1 T2156 ST1 12 2.100000 28.090000 - 13 st 1 T2156 ST2 13 2.100000 28.090000 - 14 fet 1 T2156 FET4 14 1.575000 55.850000 - 15 obos 1 T2156 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2156 OB55 16 -1.055442 16.000000 - 17 obts 1 T2156 OBT66 17 -1.174242 16.000000 - 18 obos 1 T2156 OBO88 18 -1.186242 16.000000 - 19 obts 1 T2156 OBT67 19 -1.174242 16.000000 - 20 ob 1 T2156 OB85 20 -1.055442 16.000000 - 21 obts 1 T2156 OBT65 21 -1.174242 16.000000 - 22 ob 1 T2156 OB78 22 -1.055442 16.000000 - 23 ob 1 T2156 OB87 23 -1.055442 16.000000 - 24 obts 1 T2156 OBT56 24 -1.174242 16.000000 - 25 st 1 T2156 ST7 25 2.100000 28.090000 - 26 st 1 T2156 ST5 26 2.100000 28.090000 - 27 fet 1 T2156 FET6 27 1.575000 55.850000 - 28 st 1 T2156 ST8 28 2.100000 28.090000 - 29 ho 1 T2156 HO1 29 0.425000 1.008000 - 30 ho 1 T2156 HO2 30 0.425000 1.008000 - 31 ho 1 T2156 HO4 31 0.425000 1.008000 - 32 ho 1 T2156 HO3 32 0.425000 1.008000 - 33 ohs 1 T2156 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2156 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2156 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2156 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2156 FE24 37 1.360000 55.850000 - 38 feo 1 T2156 FEO2 38 1.575000 55.850000 - 39 feo 1 T2156 FEO1 39 1.575000 55.850000 - 40 feo 1 T2156 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2157.gro b/package/ClayCode/data/data/UCS/TD21/T2157.gro deleted file mode 100644 index e9ca101c..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2157.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2157 - 40 - 1T2157OBO33 1 0.049 0.285 0.590 - 1T2157 OB11 2 0.312 0.742 0.590 - 1T2157 OB22 3 0.049 0.629 0.590 - 1T2157OBT44 4 0.312 0.172 0.590 - 1T2157 OB23 5 0.009 0.457 0.796 - 1T2157OBT41 6 0.272 0.000 0.796 - 1T2157 OB21 7 -0.127 0.686 0.814 - 1T2157OBT34 8 0.137 0.229 0.814 - 1T2157OBT43 9 0.401 0.229 0.814 - 1T2157 OB12 10 0.137 0.686 0.814 - 1T2157 ST3 11 0.017 0.301 0.753 - 1T2157 ST1 12 0.281 0.758 0.753 - 1T2157 ST2 13 0.017 0.613 0.753 - 1T2157 FET4 14 0.281 0.156 0.753 - 1T2157OBO77 15 0.292 0.285 0.370 - 1T2157 OB55 16 0.029 0.742 0.370 - 1T2157OBT66 17 0.292 0.629 0.370 - 1T2157OBO88 18 0.029 0.172 0.370 - 1T2157OBT67 19 0.333 0.457 0.164 - 1T2157 OB85 20 0.069 0.000 0.164 - 1T2157OBT65 21 0.468 0.686 0.146 - 1T2157 OB78 22 0.204 0.229 0.146 - 1T2157 OB87 23 -0.060 0.229 0.146 - 1T2157OBT56 24 0.204 0.686 0.146 - 1T2157 ST7 25 0.324 0.301 0.207 - 1T2157 ST5 26 0.060 0.758 0.207 - 1T2157 FET6 27 0.324 0.613 0.207 - 1T2157 ST8 28 0.060 0.156 0.207 - 1T2157 HO1 29 0.183 0.000 0.583 - 1T2157 HO2 30 0.447 0.457 0.583 - 1T2157 HO4 31 0.158 0.000 0.377 - 1T2157 HO3 32 0.422 0.457 0.377 - 1T2157 OHS1 33 0.084 0.000 0.583 - 1T2157 OH2 34 0.348 0.457 0.583 - 1T2157 OHS4 35 0.257 0.000 0.377 - 1T2157 OH3 36 0.521 0.457 0.377 - 1T2157 MGO4 37 0.171 0.152 0.480 - 1T2157 FEO2 38 0.434 0.609 0.480 - 1T2157 FEO1 39 0.171 0.762 0.480 - 1T2157 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2157.itp b/package/ClayCode/data/data/UCS/TD21/T2157.itp deleted file mode 100644 index c184b0f0..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2157.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2157 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2157 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2157 OB11 2 -1.055442 16.000000 - 3 ob 1 T2157 OB22 3 -1.055442 16.000000 - 4 obts 1 T2157 OBT44 4 -1.174242 16.000000 - 5 ob 1 T2157 OB23 5 -1.055442 16.000000 - 6 obts 1 T2157 OBT41 6 -1.174242 16.000000 - 7 ob 1 T2157 OB21 7 -1.055442 16.000000 - 8 obts 1 T2157 OBT34 8 -1.174242 16.000000 - 9 obts 1 T2157 OBT43 9 -1.174242 16.000000 - 10 ob 1 T2157 OB12 10 -1.055442 16.000000 - 11 st 1 T2157 ST3 11 2.100000 28.090000 - 12 st 1 T2157 ST1 12 2.100000 28.090000 - 13 st 1 T2157 ST2 13 2.100000 28.090000 - 14 fet 1 T2157 FET4 14 1.575000 55.850000 - 15 obos 1 T2157 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2157 OB55 16 -1.055442 16.000000 - 17 obts 1 T2157 OBT66 17 -1.174242 16.000000 - 18 obos 1 T2157 OBO88 18 -1.186242 16.000000 - 19 obts 1 T2157 OBT67 19 -1.174242 16.000000 - 20 ob 1 T2157 OB85 20 -1.055442 16.000000 - 21 obts 1 T2157 OBT65 21 -1.174242 16.000000 - 22 ob 1 T2157 OB78 22 -1.055442 16.000000 - 23 ob 1 T2157 OB87 23 -1.055442 16.000000 - 24 obts 1 T2157 OBT56 24 -1.174242 16.000000 - 25 st 1 T2157 ST7 25 2.100000 28.090000 - 26 st 1 T2157 ST5 26 2.100000 28.090000 - 27 fet 1 T2157 FET6 27 1.575000 55.850000 - 28 st 1 T2157 ST8 28 2.100000 28.090000 - 29 ho 1 T2157 HO1 29 0.425000 1.008000 - 30 ho 1 T2157 HO2 30 0.425000 1.008000 - 31 ho 1 T2157 HO4 31 0.425000 1.008000 - 32 ho 1 T2157 HO3 32 0.425000 1.008000 - 33 ohs 1 T2157 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2157 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2157 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2157 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2157 MGO4 37 1.360000 24.310000 - 38 feo 1 T2157 FEO2 38 1.575000 55.850000 - 39 feo 1 T2157 FEO1 39 1.575000 55.850000 - 40 feo 1 T2157 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2158.gro b/package/ClayCode/data/data/UCS/TD21/T2158.gro deleted file mode 100644 index 165b9eef..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2158.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2158 - 40 - 1T2158 OB33 1 0.049 0.285 0.590 - 1T2158 OB11 2 0.312 0.742 0.590 - 1T2158 OB22 3 0.049 0.629 0.590 - 1T2158OBT44 4 0.312 0.172 0.590 - 1T2158 OB23 5 0.009 0.457 0.796 - 1T2158OBT41 6 0.272 0.000 0.796 - 1T2158 OB21 7 -0.127 0.686 0.814 - 1T2158OBT34 8 0.137 0.229 0.814 - 1T2158OBT43 9 0.401 0.229 0.814 - 1T2158 OB12 10 0.137 0.686 0.814 - 1T2158 ST3 11 0.017 0.301 0.753 - 1T2158 ST1 12 0.281 0.758 0.753 - 1T2158 ST2 13 0.017 0.613 0.753 - 1T2158 FET4 14 0.281 0.156 0.753 - 1T2158 OB77 15 0.292 0.285 0.370 - 1T2158 OB55 16 0.029 0.742 0.370 - 1T2158 OB66 17 0.292 0.629 0.370 - 1T2158OBT88 18 0.029 0.172 0.370 - 1T2158 OB67 19 0.333 0.457 0.164 - 1T2158OBT85 20 0.069 0.000 0.164 - 1T2158 OB65 21 0.468 0.686 0.146 - 1T2158OBT78 22 0.204 0.229 0.146 - 1T2158OBT87 23 -0.060 0.229 0.146 - 1T2158 OB56 24 0.204 0.686 0.146 - 1T2158 ST7 25 0.324 0.301 0.207 - 1T2158 ST5 26 0.060 0.758 0.207 - 1T2158 ST6 27 0.324 0.613 0.207 - 1T2158 FET8 28 0.060 0.156 0.207 - 1T2158 HO1 29 0.183 0.000 0.583 - 1T2158 HO2 30 0.447 0.457 0.583 - 1T2158 HO4 31 0.158 0.000 0.377 - 1T2158 HO3 32 0.422 0.457 0.377 - 1T2158 OH1 33 0.084 0.000 0.583 - 1T2158 OH2 34 0.348 0.457 0.583 - 1T2158 OH4 35 0.257 0.000 0.377 - 1T2158 OH3 36 0.521 0.457 0.377 - 1T2158 AO4 37 0.171 0.152 0.480 - 1T2158 FEO2 38 0.434 0.609 0.480 - 1T2158 FEO1 39 0.171 0.762 0.480 - 1T2158 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2158.itp b/package/ClayCode/data/data/UCS/TD21/T2158.itp deleted file mode 100644 index aa3c40f7..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2158.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2158 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2158 OB33 1 -1.049983 16.000000 - 2 ob 1 T2158 OB11 2 -1.049983 16.000000 - 3 ob 1 T2158 OB22 3 -1.049983 16.000000 - 4 obts 1 T2158 OBT44 4 -1.168783 16.000000 - 5 ob 1 T2158 OB23 5 -1.049983 16.000000 - 6 obts 1 T2158 OBT41 6 -1.168783 16.000000 - 7 ob 1 T2158 OB21 7 -1.049983 16.000000 - 8 obts 1 T2158 OBT34 8 -1.168783 16.000000 - 9 obts 1 T2158 OBT43 9 -1.168783 16.000000 - 10 ob 1 T2158 OB12 10 -1.049983 16.000000 - 11 st 1 T2158 ST3 11 2.100000 28.090000 - 12 st 1 T2158 ST1 12 2.100000 28.090000 - 13 st 1 T2158 ST2 13 2.100000 28.090000 - 14 fet 1 T2158 FET4 14 1.575000 55.850000 - 15 ob 1 T2158 OB77 15 -1.049983 16.000000 - 16 ob 1 T2158 OB55 16 -1.049983 16.000000 - 17 ob 1 T2158 OB66 17 -1.049983 16.000000 - 18 obts 1 T2158 OBT88 18 -1.168783 16.000000 - 19 ob 1 T2158 OB67 19 -1.049983 16.000000 - 20 obts 1 T2158 OBT85 20 -1.168783 16.000000 - 21 ob 1 T2158 OB65 21 -1.049983 16.000000 - 22 obts 1 T2158 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2158 OBT87 23 -1.168783 16.000000 - 24 ob 1 T2158 OB56 24 -1.049983 16.000000 - 25 st 1 T2158 ST7 25 2.100000 28.090000 - 26 st 1 T2158 ST5 26 2.100000 28.090000 - 27 st 1 T2158 ST6 27 2.100000 28.090000 - 28 fet 1 T2158 FET8 28 1.575000 55.850000 - 29 ho 1 T2158 HO1 29 0.425000 1.008000 - 30 ho 1 T2158 HO2 30 0.425000 1.008000 - 31 ho 1 T2158 HO4 31 0.425000 1.008000 - 32 ho 1 T2158 HO3 32 0.425000 1.008000 - 33 oh 1 T2158 OH1 33 -0.949985 16.000000 - 34 oh 1 T2158 OH2 34 -0.949985 16.000000 - 35 oh 1 T2158 OH4 35 -0.949985 16.000000 - 36 oh 1 T2158 OH3 36 -0.949985 16.000000 - 37 ao 1 T2158 AO4 37 1.575000 26.980000 - 38 feo 1 T2158 FEO2 38 1.575000 55.850000 - 39 feo 1 T2158 FEO1 39 1.575000 55.850000 - 40 feo 1 T2158 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2159.gro b/package/ClayCode/data/data/UCS/TD21/T2159.gro deleted file mode 100644 index a67d05e8..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2159.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2159 - 40 - 1T2159OBO33 1 0.049 0.285 0.590 - 1T2159 OB11 2 0.312 0.742 0.590 - 1T2159 OB22 3 0.049 0.629 0.590 - 1T2159OBT44 4 0.312 0.172 0.590 - 1T2159 OB23 5 0.009 0.457 0.796 - 1T2159OBT41 6 0.272 0.000 0.796 - 1T2159 OB21 7 -0.127 0.686 0.814 - 1T2159OBT34 8 0.137 0.229 0.814 - 1T2159OBT43 9 0.401 0.229 0.814 - 1T2159 OB12 10 0.137 0.686 0.814 - 1T2159 ST3 11 0.017 0.301 0.753 - 1T2159 ST1 12 0.281 0.758 0.753 - 1T2159 ST2 13 0.017 0.613 0.753 - 1T2159 FET4 14 0.281 0.156 0.753 - 1T2159OBO77 15 0.292 0.285 0.370 - 1T2159 OB55 16 0.029 0.742 0.370 - 1T2159 OB66 17 0.292 0.629 0.370 - 1T2159OBT88 18 0.029 0.172 0.370 - 1T2159 OB67 19 0.333 0.457 0.164 - 1T2159OBT85 20 0.069 0.000 0.164 - 1T2159 OB65 21 0.468 0.686 0.146 - 1T2159OBT78 22 0.204 0.229 0.146 - 1T2159OBT87 23 -0.060 0.229 0.146 - 1T2159 OB56 24 0.204 0.686 0.146 - 1T2159 ST7 25 0.324 0.301 0.207 - 1T2159 ST5 26 0.060 0.758 0.207 - 1T2159 ST6 27 0.324 0.613 0.207 - 1T2159 FET8 28 0.060 0.156 0.207 - 1T2159 HO1 29 0.183 0.000 0.583 - 1T2159 HO2 30 0.447 0.457 0.583 - 1T2159 HO4 31 0.158 0.000 0.377 - 1T2159 HO3 32 0.422 0.457 0.377 - 1T2159 OHS1 33 0.084 0.000 0.583 - 1T2159 OH2 34 0.348 0.457 0.583 - 1T2159 OHS4 35 0.257 0.000 0.377 - 1T2159 OH3 36 0.521 0.457 0.377 - 1T2159 FE24 37 0.171 0.152 0.480 - 1T2159 FEO2 38 0.434 0.609 0.480 - 1T2159 FEO1 39 0.171 0.762 0.480 - 1T2159 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2159.itp b/package/ClayCode/data/data/UCS/TD21/T2159.itp deleted file mode 100644 index 50669fb1..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2159.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2159 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2159 OBO33 1 -1.191692 16.000000 - 2 ob 1 T2159 OB11 2 -1.060892 16.000000 - 3 ob 1 T2159 OB22 3 -1.060892 16.000000 - 4 obts 1 T2159 OBT44 4 -1.179692 16.000000 - 5 ob 1 T2159 OB23 5 -1.060892 16.000000 - 6 obts 1 T2159 OBT41 6 -1.179692 16.000000 - 7 ob 1 T2159 OB21 7 -1.060892 16.000000 - 8 obts 1 T2159 OBT34 8 -1.179692 16.000000 - 9 obts 1 T2159 OBT43 9 -1.179692 16.000000 - 10 ob 1 T2159 OB12 10 -1.060892 16.000000 - 11 st 1 T2159 ST3 11 2.100000 28.090000 - 12 st 1 T2159 ST1 12 2.100000 28.090000 - 13 st 1 T2159 ST2 13 2.100000 28.090000 - 14 fet 1 T2159 FET4 14 1.575000 55.850000 - 15 obos 1 T2159 OBO77 15 -1.191692 16.000000 - 16 ob 1 T2159 OB55 16 -1.060892 16.000000 - 17 ob 1 T2159 OB66 17 -1.060892 16.000000 - 18 obts 1 T2159 OBT88 18 -1.179692 16.000000 - 19 ob 1 T2159 OB67 19 -1.060892 16.000000 - 20 obts 1 T2159 OBT85 20 -1.179692 16.000000 - 21 ob 1 T2159 OB65 21 -1.060892 16.000000 - 22 obts 1 T2159 OBT78 22 -1.179692 16.000000 - 23 obts 1 T2159 OBT87 23 -1.179692 16.000000 - 24 ob 1 T2159 OB56 24 -1.060892 16.000000 - 25 st 1 T2159 ST7 25 2.100000 28.090000 - 26 st 1 T2159 ST5 26 2.100000 28.090000 - 27 st 1 T2159 ST6 27 2.100000 28.090000 - 28 fet 1 T2159 FET8 28 1.575000 55.850000 - 29 ho 1 T2159 HO1 29 0.425000 1.008000 - 30 ho 1 T2159 HO2 30 0.425000 1.008000 - 31 ho 1 T2159 HO4 31 0.425000 1.008000 - 32 ho 1 T2159 HO3 32 0.425000 1.008000 - 33 ohs 1 T2159 OHS1 33 -1.091690 16.000000 - 34 oh 1 T2159 OH2 34 -0.960890 16.000000 - 35 ohs 1 T2159 OHS4 35 -1.091690 16.000000 - 36 oh 1 T2159 OH3 36 -0.960890 16.000000 - 37 fe2 1 T2159 FE24 37 1.360000 55.850000 - 38 feo 1 T2159 FEO2 38 1.575000 55.850000 - 39 feo 1 T2159 FEO1 39 1.575000 55.850000 - 40 feo 1 T2159 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2160.gro b/package/ClayCode/data/data/UCS/TD21/T2160.gro deleted file mode 100644 index e874b6a6..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2160.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2160 - 40 - 1T2160OBO33 1 0.049 0.285 0.590 - 1T2160 OB11 2 0.312 0.742 0.590 - 1T2160 OB22 3 0.049 0.629 0.590 - 1T2160OBT44 4 0.312 0.172 0.590 - 1T2160 OB23 5 0.009 0.457 0.796 - 1T2160OBT41 6 0.272 0.000 0.796 - 1T2160 OB21 7 -0.127 0.686 0.814 - 1T2160OBT34 8 0.137 0.229 0.814 - 1T2160OBT43 9 0.401 0.229 0.814 - 1T2160 OB12 10 0.137 0.686 0.814 - 1T2160 ST3 11 0.017 0.301 0.753 - 1T2160 ST1 12 0.281 0.758 0.753 - 1T2160 ST2 13 0.017 0.613 0.753 - 1T2160 FET4 14 0.281 0.156 0.753 - 1T2160OBO77 15 0.292 0.285 0.370 - 1T2160 OB55 16 0.029 0.742 0.370 - 1T2160 OB66 17 0.292 0.629 0.370 - 1T2160OBT88 18 0.029 0.172 0.370 - 1T2160 OB67 19 0.333 0.457 0.164 - 1T2160OBT85 20 0.069 0.000 0.164 - 1T2160 OB65 21 0.468 0.686 0.146 - 1T2160OBT78 22 0.204 0.229 0.146 - 1T2160OBT87 23 -0.060 0.229 0.146 - 1T2160 OB56 24 0.204 0.686 0.146 - 1T2160 ST7 25 0.324 0.301 0.207 - 1T2160 ST5 26 0.060 0.758 0.207 - 1T2160 ST6 27 0.324 0.613 0.207 - 1T2160 FET8 28 0.060 0.156 0.207 - 1T2160 HO1 29 0.183 0.000 0.583 - 1T2160 HO2 30 0.447 0.457 0.583 - 1T2160 HO4 31 0.158 0.000 0.377 - 1T2160 HO3 32 0.422 0.457 0.377 - 1T2160 OHS1 33 0.084 0.000 0.583 - 1T2160 OH2 34 0.348 0.457 0.583 - 1T2160 OHS4 35 0.257 0.000 0.377 - 1T2160 OH3 36 0.521 0.457 0.377 - 1T2160 MGO4 37 0.171 0.152 0.480 - 1T2160 FEO2 38 0.434 0.609 0.480 - 1T2160 FEO1 39 0.171 0.762 0.480 - 1T2160 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2160.itp b/package/ClayCode/data/data/UCS/TD21/T2160.itp deleted file mode 100644 index 06202b3a..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2160.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2160 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2160 OBO33 1 -1.191692 16.000000 - 2 ob 1 T2160 OB11 2 -1.060892 16.000000 - 3 ob 1 T2160 OB22 3 -1.060892 16.000000 - 4 obts 1 T2160 OBT44 4 -1.179692 16.000000 - 5 ob 1 T2160 OB23 5 -1.060892 16.000000 - 6 obts 1 T2160 OBT41 6 -1.179692 16.000000 - 7 ob 1 T2160 OB21 7 -1.060892 16.000000 - 8 obts 1 T2160 OBT34 8 -1.179692 16.000000 - 9 obts 1 T2160 OBT43 9 -1.179692 16.000000 - 10 ob 1 T2160 OB12 10 -1.060892 16.000000 - 11 st 1 T2160 ST3 11 2.100000 28.090000 - 12 st 1 T2160 ST1 12 2.100000 28.090000 - 13 st 1 T2160 ST2 13 2.100000 28.090000 - 14 fet 1 T2160 FET4 14 1.575000 55.850000 - 15 obos 1 T2160 OBO77 15 -1.191692 16.000000 - 16 ob 1 T2160 OB55 16 -1.060892 16.000000 - 17 ob 1 T2160 OB66 17 -1.060892 16.000000 - 18 obts 1 T2160 OBT88 18 -1.179692 16.000000 - 19 ob 1 T2160 OB67 19 -1.060892 16.000000 - 20 obts 1 T2160 OBT85 20 -1.179692 16.000000 - 21 ob 1 T2160 OB65 21 -1.060892 16.000000 - 22 obts 1 T2160 OBT78 22 -1.179692 16.000000 - 23 obts 1 T2160 OBT87 23 -1.179692 16.000000 - 24 ob 1 T2160 OB56 24 -1.060892 16.000000 - 25 st 1 T2160 ST7 25 2.100000 28.090000 - 26 st 1 T2160 ST5 26 2.100000 28.090000 - 27 st 1 T2160 ST6 27 2.100000 28.090000 - 28 fet 1 T2160 FET8 28 1.575000 55.850000 - 29 ho 1 T2160 HO1 29 0.425000 1.008000 - 30 ho 1 T2160 HO2 30 0.425000 1.008000 - 31 ho 1 T2160 HO4 31 0.425000 1.008000 - 32 ho 1 T2160 HO3 32 0.425000 1.008000 - 33 ohs 1 T2160 OHS1 33 -1.091690 16.000000 - 34 oh 1 T2160 OH2 34 -0.960890 16.000000 - 35 ohs 1 T2160 OHS4 35 -1.091690 16.000000 - 36 oh 1 T2160 OH3 36 -0.960890 16.000000 - 37 mgo 1 T2160 MGO4 37 1.360000 24.310000 - 38 feo 1 T2160 FEO2 38 1.575000 55.850000 - 39 feo 1 T2160 FEO1 39 1.575000 55.850000 - 40 feo 1 T2160 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2161.gro b/package/ClayCode/data/data/UCS/TD21/T2161.gro deleted file mode 100644 index 6bc3b201..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2161.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2161 - 40 - 1T2161 OB33 1 0.049 0.285 0.590 - 1T2161 OB11 2 0.312 0.742 0.590 - 1T2161 OB22 3 0.049 0.629 0.590 - 1T2161 OB44 4 0.312 0.172 0.590 - 1T2161 OB23 5 0.009 0.457 0.796 - 1T2161 OB41 6 0.272 0.000 0.796 - 1T2161 OB21 7 -0.127 0.686 0.814 - 1T2161 OB34 8 0.137 0.229 0.814 - 1T2161 OB43 9 0.401 0.229 0.814 - 1T2161 OB12 10 0.137 0.686 0.814 - 1T2161 ST3 11 0.017 0.301 0.753 - 1T2161 ST1 12 0.281 0.758 0.753 - 1T2161 ST2 13 0.017 0.613 0.753 - 1T2161 ST4 14 0.281 0.156 0.753 - 1T2161 OB77 15 0.292 0.285 0.370 - 1T2161 OB55 16 0.029 0.742 0.370 - 1T2161OBT66 17 0.292 0.629 0.370 - 1T2161OBT88 18 0.029 0.172 0.370 - 1T2161OBT67 19 0.333 0.457 0.164 - 1T2161OBT85 20 0.069 0.000 0.164 - 1T2161OBT65 21 0.468 0.686 0.146 - 1T2161OBT78 22 0.204 0.229 0.146 - 1T2161OBT87 23 -0.060 0.229 0.146 - 1T2161OBT56 24 0.204 0.686 0.146 - 1T2161 ST7 25 0.324 0.301 0.207 - 1T2161 ST5 26 0.060 0.758 0.207 - 1T2161 FET6 27 0.324 0.613 0.207 - 1T2161 FET8 28 0.060 0.156 0.207 - 1T2161 HO1 29 0.183 0.000 0.583 - 1T2161 HO2 30 0.447 0.457 0.583 - 1T2161 HO4 31 0.158 0.000 0.377 - 1T2161 HO3 32 0.422 0.457 0.377 - 1T2161 OH1 33 0.084 0.000 0.583 - 1T2161 OH2 34 0.348 0.457 0.583 - 1T2161 OH4 35 0.257 0.000 0.377 - 1T2161 OH3 36 0.521 0.457 0.377 - 1T2161 AO4 37 0.171 0.152 0.480 - 1T2161 FEO2 38 0.434 0.609 0.480 - 1T2161 FEO1 39 0.171 0.762 0.480 - 1T2161 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2161.itp b/package/ClayCode/data/data/UCS/TD21/T2161.itp deleted file mode 100644 index 1bcc39bf..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2161.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2161 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 ob 1 T2161 OB33 1 -1.049983 16.000000 - 2 ob 1 T2161 OB11 2 -1.049983 16.000000 - 3 ob 1 T2161 OB22 3 -1.049983 16.000000 - 4 ob 1 T2161 OB44 4 -1.049983 16.000000 - 5 ob 1 T2161 OB23 5 -1.049983 16.000000 - 6 ob 1 T2161 OB41 6 -1.049983 16.000000 - 7 ob 1 T2161 OB21 7 -1.049983 16.000000 - 8 ob 1 T2161 OB34 8 -1.049983 16.000000 - 9 ob 1 T2161 OB43 9 -1.049983 16.000000 - 10 ob 1 T2161 OB12 10 -1.049983 16.000000 - 11 st 1 T2161 ST3 11 2.100000 28.090000 - 12 st 1 T2161 ST1 12 2.100000 28.090000 - 13 st 1 T2161 ST2 13 2.100000 28.090000 - 14 st 1 T2161 ST4 14 2.100000 28.090000 - 15 ob 1 T2161 OB77 15 -1.049983 16.000000 - 16 ob 1 T2161 OB55 16 -1.049983 16.000000 - 17 obts 1 T2161 OBT66 17 -1.168783 16.000000 - 18 obts 1 T2161 OBT88 18 -1.168783 16.000000 - 19 obts 1 T2161 OBT67 19 -1.168783 16.000000 - 20 obts 1 T2161 OBT85 20 -1.168783 16.000000 - 21 obts 1 T2161 OBT65 21 -1.168783 16.000000 - 22 obts 1 T2161 OBT78 22 -1.168783 16.000000 - 23 obts 1 T2161 OBT87 23 -1.168783 16.000000 - 24 obts 1 T2161 OBT56 24 -1.168783 16.000000 - 25 st 1 T2161 ST7 25 2.100000 28.090000 - 26 st 1 T2161 ST5 26 2.100000 28.090000 - 27 fet 1 T2161 FET6 27 1.575000 55.850000 - 28 fet 1 T2161 FET8 28 1.575000 55.850000 - 29 ho 1 T2161 HO1 29 0.425000 1.008000 - 30 ho 1 T2161 HO2 30 0.425000 1.008000 - 31 ho 1 T2161 HO4 31 0.425000 1.008000 - 32 ho 1 T2161 HO3 32 0.425000 1.008000 - 33 oh 1 T2161 OH1 33 -0.949985 16.000000 - 34 oh 1 T2161 OH2 34 -0.949985 16.000000 - 35 oh 1 T2161 OH4 35 -0.949985 16.000000 - 36 oh 1 T2161 OH3 36 -0.949985 16.000000 - 37 ao 1 T2161 AO4 37 1.575000 26.980000 - 38 feo 1 T2161 FEO2 38 1.575000 55.850000 - 39 feo 1 T2161 FEO1 39 1.575000 55.850000 - 40 feo 1 T2161 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2162.gro b/package/ClayCode/data/data/UCS/TD21/T2162.gro deleted file mode 100644 index 1c398e0b..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2162.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2162 - 40 - 1T2162OBO33 1 0.049 0.285 0.590 - 1T2162 OB11 2 0.312 0.742 0.590 - 1T2162 OB22 3 0.049 0.629 0.590 - 1T2162OBO44 4 0.312 0.172 0.590 - 1T2162 OB23 5 0.009 0.457 0.796 - 1T2162 OB41 6 0.272 0.000 0.796 - 1T2162 OB21 7 -0.127 0.686 0.814 - 1T2162 OB34 8 0.137 0.229 0.814 - 1T2162 OB43 9 0.401 0.229 0.814 - 1T2162 OB12 10 0.137 0.686 0.814 - 1T2162 ST3 11 0.017 0.301 0.753 - 1T2162 ST1 12 0.281 0.758 0.753 - 1T2162 ST2 13 0.017 0.613 0.753 - 1T2162 ST4 14 0.281 0.156 0.753 - 1T2162OBO77 15 0.292 0.285 0.370 - 1T2162 OB55 16 0.029 0.742 0.370 - 1T2162OBT66 17 0.292 0.629 0.370 - 1T2162OBT88 18 0.029 0.172 0.370 - 1T2162OBT67 19 0.333 0.457 0.164 - 1T2162OBT85 20 0.069 0.000 0.164 - 1T2162OBT65 21 0.468 0.686 0.146 - 1T2162OBT78 22 0.204 0.229 0.146 - 1T2162OBT87 23 -0.060 0.229 0.146 - 1T2162OBT56 24 0.204 0.686 0.146 - 1T2162 ST7 25 0.324 0.301 0.207 - 1T2162 ST5 26 0.060 0.758 0.207 - 1T2162 FET6 27 0.324 0.613 0.207 - 1T2162 FET8 28 0.060 0.156 0.207 - 1T2162 HO1 29 0.183 0.000 0.583 - 1T2162 HO2 30 0.447 0.457 0.583 - 1T2162 HO4 31 0.158 0.000 0.377 - 1T2162 HO3 32 0.422 0.457 0.377 - 1T2162 OHS1 33 0.084 0.000 0.583 - 1T2162 OH2 34 0.348 0.457 0.583 - 1T2162 OHS4 35 0.257 0.000 0.377 - 1T2162 OH3 36 0.521 0.457 0.377 - 1T2162 FE24 37 0.171 0.152 0.480 - 1T2162 FEO2 38 0.434 0.609 0.480 - 1T2162 FEO1 39 0.171 0.762 0.480 - 1T2162 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2162.itp b/package/ClayCode/data/data/UCS/TD21/T2162.itp deleted file mode 100644 index f6ea0535..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2162.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2162 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2162 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2162 OB11 2 -1.055442 16.000000 - 3 ob 1 T2162 OB22 3 -1.055442 16.000000 - 4 obos 1 T2162 OBO44 4 -1.186242 16.000000 - 5 ob 1 T2162 OB23 5 -1.055442 16.000000 - 6 ob 1 T2162 OB41 6 -1.055442 16.000000 - 7 ob 1 T2162 OB21 7 -1.055442 16.000000 - 8 ob 1 T2162 OB34 8 -1.055442 16.000000 - 9 ob 1 T2162 OB43 9 -1.055442 16.000000 - 10 ob 1 T2162 OB12 10 -1.055442 16.000000 - 11 st 1 T2162 ST3 11 2.100000 28.090000 - 12 st 1 T2162 ST1 12 2.100000 28.090000 - 13 st 1 T2162 ST2 13 2.100000 28.090000 - 14 st 1 T2162 ST4 14 2.100000 28.090000 - 15 obos 1 T2162 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2162 OB55 16 -1.055442 16.000000 - 17 obts 1 T2162 OBT66 17 -1.174242 16.000000 - 18 obts 1 T2162 OBT88 18 -1.174242 16.000000 - 19 obts 1 T2162 OBT67 19 -1.174242 16.000000 - 20 obts 1 T2162 OBT85 20 -1.174242 16.000000 - 21 obts 1 T2162 OBT65 21 -1.174242 16.000000 - 22 obts 1 T2162 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2162 OBT87 23 -1.174242 16.000000 - 24 obts 1 T2162 OBT56 24 -1.174242 16.000000 - 25 st 1 T2162 ST7 25 2.100000 28.090000 - 26 st 1 T2162 ST5 26 2.100000 28.090000 - 27 fet 1 T2162 FET6 27 1.575000 55.850000 - 28 fet 1 T2162 FET8 28 1.575000 55.850000 - 29 ho 1 T2162 HO1 29 0.425000 1.008000 - 30 ho 1 T2162 HO2 30 0.425000 1.008000 - 31 ho 1 T2162 HO4 31 0.425000 1.008000 - 32 ho 1 T2162 HO3 32 0.425000 1.008000 - 33 ohs 1 T2162 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2162 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2162 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2162 OH3 36 -0.955440 16.000000 - 37 fe2 1 T2162 FE24 37 1.360000 55.850000 - 38 feo 1 T2162 FEO2 38 1.575000 55.850000 - 39 feo 1 T2162 FEO1 39 1.575000 55.850000 - 40 feo 1 T2162 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21/T2163.gro b/package/ClayCode/data/data/UCS/TD21/T2163.gro deleted file mode 100644 index 6f0a8d89..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2163.gro +++ /dev/null @@ -1,43 +0,0 @@ -T2163 - 40 - 1T2163OBO33 1 0.049 0.285 0.590 - 1T2163 OB11 2 0.312 0.742 0.590 - 1T2163 OB22 3 0.049 0.629 0.590 - 1T2163OBO44 4 0.312 0.172 0.590 - 1T2163 OB23 5 0.009 0.457 0.796 - 1T2163 OB41 6 0.272 0.000 0.796 - 1T2163 OB21 7 -0.127 0.686 0.814 - 1T2163 OB34 8 0.137 0.229 0.814 - 1T2163 OB43 9 0.401 0.229 0.814 - 1T2163 OB12 10 0.137 0.686 0.814 - 1T2163 ST3 11 0.017 0.301 0.753 - 1T2163 ST1 12 0.281 0.758 0.753 - 1T2163 ST2 13 0.017 0.613 0.753 - 1T2163 ST4 14 0.281 0.156 0.753 - 1T2163OBO77 15 0.292 0.285 0.370 - 1T2163 OB55 16 0.029 0.742 0.370 - 1T2163OBT66 17 0.292 0.629 0.370 - 1T2163OBT88 18 0.029 0.172 0.370 - 1T2163OBT67 19 0.333 0.457 0.164 - 1T2163OBT85 20 0.069 0.000 0.164 - 1T2163OBT65 21 0.468 0.686 0.146 - 1T2163OBT78 22 0.204 0.229 0.146 - 1T2163OBT87 23 -0.060 0.229 0.146 - 1T2163OBT56 24 0.204 0.686 0.146 - 1T2163 ST7 25 0.324 0.301 0.207 - 1T2163 ST5 26 0.060 0.758 0.207 - 1T2163 FET6 27 0.324 0.613 0.207 - 1T2163 FET8 28 0.060 0.156 0.207 - 1T2163 HO1 29 0.183 0.000 0.583 - 1T2163 HO2 30 0.447 0.457 0.583 - 1T2163 HO4 31 0.158 0.000 0.377 - 1T2163 HO3 32 0.422 0.457 0.377 - 1T2163 OHS1 33 0.084 0.000 0.583 - 1T2163 OH2 34 0.348 0.457 0.583 - 1T2163 OHS4 35 0.257 0.000 0.377 - 1T2163 OH3 36 0.521 0.457 0.377 - 1T2163 MGO4 37 0.171 0.152 0.480 - 1T2163 FEO2 38 0.434 0.609 0.480 - 1T2163 FEO1 39 0.171 0.762 0.480 - 1T2163 FEO3 40 0.434 0.305 0.480 - 0.52770 0.91400 0.96003 0.00000 0.00000 0.00000 0.00000 -0.18661 0.00000 diff --git a/package/ClayCode/data/data/UCS/TD21/T2163.itp b/package/ClayCode/data/data/UCS/TD21/T2163.itp deleted file mode 100644 index b70e56d7..00000000 --- a/package/ClayCode/data/data/UCS/TD21/T2163.itp +++ /dev/null @@ -1,56 +0,0 @@ -[ moleculetype ] -; res-name n-excl -T2163 1 - - -[ atoms ] -; id at-type res-number res-name at-name charge-nr charge mass - 1 obos 1 T2163 OBO33 1 -1.186242 16.000000 - 2 ob 1 T2163 OB11 2 -1.055442 16.000000 - 3 ob 1 T2163 OB22 3 -1.055442 16.000000 - 4 obos 1 T2163 OBO44 4 -1.186242 16.000000 - 5 ob 1 T2163 OB23 5 -1.055442 16.000000 - 6 ob 1 T2163 OB41 6 -1.055442 16.000000 - 7 ob 1 T2163 OB21 7 -1.055442 16.000000 - 8 ob 1 T2163 OB34 8 -1.055442 16.000000 - 9 ob 1 T2163 OB43 9 -1.055442 16.000000 - 10 ob 1 T2163 OB12 10 -1.055442 16.000000 - 11 st 1 T2163 ST3 11 2.100000 28.090000 - 12 st 1 T2163 ST1 12 2.100000 28.090000 - 13 st 1 T2163 ST2 13 2.100000 28.090000 - 14 st 1 T2163 ST4 14 2.100000 28.090000 - 15 obos 1 T2163 OBO77 15 -1.186242 16.000000 - 16 ob 1 T2163 OB55 16 -1.055442 16.000000 - 17 obts 1 T2163 OBT66 17 -1.174242 16.000000 - 18 obts 1 T2163 OBT88 18 -1.174242 16.000000 - 19 obts 1 T2163 OBT67 19 -1.174242 16.000000 - 20 obts 1 T2163 OBT85 20 -1.174242 16.000000 - 21 obts 1 T2163 OBT65 21 -1.174242 16.000000 - 22 obts 1 T2163 OBT78 22 -1.174242 16.000000 - 23 obts 1 T2163 OBT87 23 -1.174242 16.000000 - 24 obts 1 T2163 OBT56 24 -1.174242 16.000000 - 25 st 1 T2163 ST7 25 2.100000 28.090000 - 26 st 1 T2163 ST5 26 2.100000 28.090000 - 27 fet 1 T2163 FET6 27 1.575000 55.850000 - 28 fet 1 T2163 FET8 28 1.575000 55.850000 - 29 ho 1 T2163 HO1 29 0.425000 1.008000 - 30 ho 1 T2163 HO2 30 0.425000 1.008000 - 31 ho 1 T2163 HO4 31 0.425000 1.008000 - 32 ho 1 T2163 HO3 32 0.425000 1.008000 - 33 ohs 1 T2163 OHS1 33 -1.086240 16.000000 - 34 oh 1 T2163 OH2 34 -0.955440 16.000000 - 35 ohs 1 T2163 OHS4 35 -1.086240 16.000000 - 36 oh 1 T2163 OH3 36 -0.955440 16.000000 - 37 mgo 1 T2163 MGO4 37 1.360000 24.310000 - 38 feo 1 T2163 FEO2 38 1.575000 55.850000 - 39 feo 1 T2163 FEO1 39 1.575000 55.850000 - 40 feo 1 T2163 FEO3 40 1.575000 55.850000 - - -[ bonds ] -; ai aj funct b0 kb - 33 29 1 0.100000 463532.800000 - 34 30 1 0.100000 463532.800000 - 35 31 1 0.100000 463532.800000 - 36 32 1 0.100000 463532.800000 - diff --git a/package/ClayCode/data/data/UCS/TD21_x/TD00.gro b/package/ClayCode/data/data/UCS/TD21/TD00.gro similarity index 100% rename from package/ClayCode/data/data/UCS/TD21_x/TD00.gro rename to package/ClayCode/data/data/UCS/TD21/TD00.gro diff --git a/package/ClayCode/data/data/UCS/TD21_x/TD00.itp b/package/ClayCode/data/data/UCS/TD21/TD00.itp similarity index 100% rename from package/ClayCode/data/data/UCS/TD21_x/TD00.itp rename to package/ClayCode/data/data/UCS/TD21/TD00.itp diff --git a/package/ClayCode/data/data/UCS/TD21_x/TD01.gro b/package/ClayCode/data/data/UCS/TD21/TD01.gro similarity index 100% rename from package/ClayCode/data/data/UCS/TD21_x/TD01.gro rename to package/ClayCode/data/data/UCS/TD21/TD01.gro diff --git a/package/ClayCode/data/data/UCS/TD21_x/TD01.itp b/package/ClayCode/data/data/UCS/TD21/TD01.itp similarity index 100% rename from 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-X,ohx,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.9742 -X,ow,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.82 -X,ox,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-1.2825 -X,oxos,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-1.31 diff --git a/package/ClayCode/data/data/UCS/TD21/info.csv b/package/ClayCode/data/data/UCS/TD21/info.csv deleted file mode 100644 index a5f0490f..00000000 --- a/package/ClayCode/data/data/UCS/TD21/info.csv +++ /dev/null @@ -1,164 +0,0 @@ -uc_id,base_id,substitution_sheet,substitutions,substitution_loc,charge,n_substitutions -001,000,T,ST2 -> AT2,t,-1.0,1 -002,000,T,ST4 -> AT4,t,-1.0,1 -003,000,T,ST6 -> AT6,b,-1.0,1 -004,000,T,ST8 -> AT8,b,-1.0,1 -005,000,T,ST2 -> FET2,t,-1.0,1 -006,000,T,ST4 -> FET4,t,-1.0,1 -007,000,T,ST6 -> FET6,b,-1.0,1 -008,000,T,ST8 -> FET8,b,-1.0,1 -009,000,O,FEO4 -> AO4,other,0.0,1 -010,000,O,FEO4 -> FE24,other,-1.0,1 -011,000,O,FEO4 -> MGO4,other,-1.0,1 -012,000,T,ST2 -> AT2;ST4 -> AT4,t,-2.0,2 -013,000,T,ST2 -> AT2;ST6 -> AT6,b,-2.0,2 -014,000,T,ST2 -> AT2;ST8 -> AT8,b,-2.0,2 -015,000,T,ST2 -> AT2;ST4 -> FET4,t,-2.0,2 -016,000,T,ST2 -> AT2;ST6 -> FET6,b,-2.0,2 -017,000,T,ST2 -> AT2;ST8 -> FET8,b,-2.0,2 -018,000,O,FEO4 -> AO4;ST2 -> AT2,other,-1.0,2 -019,000,O,FEO4 -> FE24;ST2 -> AT2,other,-2.0,2 -020,000,O,FEO4 -> MGO4;ST2 -> AT2,other,-2.0,2 -021,000,T,ST4 -> AT4;ST6 -> AT6,b,-2.0,2 -022,000,T,ST4 -> AT4;ST8 -> AT8,b,-2.0,2 -023,000,T,ST2 -> FET2;ST4 -> AT4,t,-2.0,2 -024,000,T,ST4 -> AT4;ST6 -> FET6,b,-2.0,2 -025,000,T,ST4 -> AT4;ST8 -> FET8,b,-2.0,2 -026,000,O,FEO4 -> AO4;ST4 -> AT4,other,-1.0,2 -027,000,O,FEO4 -> FE24;ST4 -> AT4,other,-2.0,2 -028,000,O,FEO4 -> MGO4;ST4 -> AT4,other,-2.0,2 -029,000,T,ST6 -> AT6;ST8 -> AT8,b,-2.0,2 -030,000,T,ST2 -> FET2;ST6 -> AT6,t,-2.0,2 -031,000,T,ST4 -> FET4;ST6 -> AT6,t,-2.0,2 -032,000,T,ST6 -> AT6;ST8 -> FET8,b,-2.0,2 -033,000,O,FEO4 -> AO4;ST6 -> AT6,other,-1.0,2 -034,000,O,FEO4 -> FE24;ST6 -> AT6,other,-2.0,2 -035,000,O,FEO4 -> MGO4;ST6 -> AT6,other,-2.0,2 -036,000,T,ST2 -> FET2;ST8 -> AT8,t,-2.0,2 -037,000,T,ST4 -> FET4;ST8 -> AT8,t,-2.0,2 -038,000,T,ST6 -> FET6;ST8 -> AT8,b,-2.0,2 -039,000,O,FEO4 -> AO4;ST8 -> AT8,other,-1.0,2 -040,000,O,FEO4 -> FE24;ST8 -> AT8,other,-2.0,2 -041,000,O,FEO4 -> MGO4;ST8 -> AT8,other,-2.0,2 -042,000,T,ST2 -> FET2;ST4 -> FET4,t,-2.0,2 -043,000,T,ST2 -> FET2;ST6 -> FET6,b,-2.0,2 -044,000,T,ST2 -> FET2;ST8 -> FET8,b,-2.0,2 -045,000,O,FEO4 -> AO4;ST2 -> FET2,other,-1.0,2 -046,000,O,FEO4 -> FE24;ST2 -> FET2,other,-2.0,2 -047,000,O,FEO4 -> MGO4;ST2 -> FET2,other,-2.0,2 -048,000,T,ST4 -> FET4;ST6 -> FET6,b,-2.0,2 -049,000,T,ST4 -> FET4;ST8 -> FET8,b,-2.0,2 -050,000,O,FEO4 -> AO4;ST4 -> FET4,other,-1.0,2 -051,000,O,FEO4 -> FE24;ST4 -> FET4,other,-2.0,2 -052,000,O,FEO4 -> MGO4;ST4 -> FET4,other,-2.0,2 -053,000,T,ST6 -> FET6;ST8 -> FET8,b,-2.0,2 -054,000,O,FEO4 -> AO4;ST6 -> FET6,other,-1.0,2 -055,000,O,FEO4 -> FE24;ST6 -> FET6,other,-2.0,2 -056,000,O,FEO4 -> MGO4;ST6 -> FET6,other,-2.0,2 -057,000,O,FEO4 -> AO4;ST8 -> FET8,other,-1.0,2 -058,000,O,FEO4 -> FE24;ST8 -> FET8,other,-2.0,2 -059,000,O,FEO4 -> MGO4;ST8 -> FET8,other,-2.0,2 -060,000,T,ST2 -> AT2;ST4 -> AT4;ST6 -> AT6,b,-3.0,3 -061,000,T,ST2 -> AT2;ST4 -> AT4;ST8 -> AT8,b,-3.0,3 -062,000,T,ST2 -> AT2;ST4 -> AT4;ST6 -> FET6,b,-3.0,3 -063,000,T,ST2 -> AT2;ST4 -> AT4;ST8 -> FET8,b,-3.0,3 -064,000,O,FEO4 -> AO4;ST2 -> AT2;ST4 -> AT4,other,-2.0,3 -065,000,O,FEO4 -> FE24;ST2 -> AT2;ST4 -> AT4,other,-3.0,3 -066,000,O,FEO4 -> MGO4;ST2 -> AT2;ST4 -> AT4,other,-3.0,3 -067,000,T,ST2 -> AT2;ST6 -> AT6;ST8 -> AT8,b,-3.0,3 -068,000,T,ST2 -> AT2;ST4 -> FET4;ST6 -> AT6,t,-3.0,3 -069,000,T,ST2 -> AT2;ST6 -> AT6;ST8 -> FET8,b,-3.0,3 -070,000,O,FEO4 -> AO4;ST2 -> AT2;ST6 -> AT6,other,-2.0,3 -071,000,O,FEO4 -> FE24;ST2 -> AT2;ST6 -> AT6,other,-3.0,3 -072,000,O,FEO4 -> MGO4;ST2 -> AT2;ST6 -> AT6,other,-3.0,3 -073,000,T,ST2 -> AT2;ST4 -> FET4;ST8 -> AT8,t,-3.0,3 -074,000,T,ST2 -> AT2;ST6 -> FET6;ST8 -> AT8,b,-3.0,3 -075,000,O,FEO4 -> AO4;ST2 -> AT2;ST8 -> AT8,other,-2.0,3 -076,000,O,FEO4 -> FE24;ST2 -> AT2;ST8 -> AT8,other,-3.0,3 -077,000,O,FEO4 -> MGO4;ST2 -> AT2;ST8 -> AT8,other,-3.0,3 -078,000,T,ST2 -> AT2;ST4 -> FET4;ST6 -> FET6,b,-3.0,3 -079,000,T,ST2 -> AT2;ST4 -> FET4;ST8 -> FET8,b,-3.0,3 -080,000,O,FEO4 -> AO4;ST2 -> AT2;ST4 -> FET4,other,-2.0,3 -081,000,O,FEO4 -> FE24;ST2 -> AT2;ST4 -> FET4,other,-3.0,3 -082,000,O,FEO4 -> MGO4;ST2 -> AT2;ST4 -> FET4,other,-3.0,3 -083,000,T,ST2 -> AT2;ST6 -> FET6;ST8 -> FET8,b,-3.0,3 -084,000,O,FEO4 -> AO4;ST2 -> AT2;ST6 -> FET6,other,-2.0,3 -085,000,O,FEO4 -> FE24;ST2 -> AT2;ST6 -> FET6,other,-3.0,3 -086,000,O,FEO4 -> MGO4;ST2 -> AT2;ST6 -> FET6,other,-3.0,3 -087,000,O,FEO4 -> AO4;ST2 -> AT2;ST8 -> FET8,other,-2.0,3 -088,000,O,FEO4 -> FE24;ST2 -> AT2;ST8 -> FET8,other,-3.0,3 -089,000,O,FEO4 -> MGO4;ST2 -> AT2;ST8 -> FET8,other,-3.0,3 -090,000,T,ST4 -> AT4;ST6 -> AT6;ST8 -> AT8,b,-3.0,3 -091,000,T,ST2 -> FET2;ST4 -> AT4;ST6 -> AT6,t,-3.0,3 -092,000,T,ST4 -> AT4;ST6 -> AT6;ST8 -> FET8,b,-3.0,3 -093,000,O,FEO4 -> AO4;ST4 -> AT4;ST6 -> AT6,other,-2.0,3 -094,000,O,FEO4 -> FE24;ST4 -> AT4;ST6 -> AT6,other,-3.0,3 -095,000,O,FEO4 -> MGO4;ST4 -> AT4;ST6 -> AT6,other,-3.0,3 -096,000,T,ST2 -> FET2;ST4 -> AT4;ST8 -> AT8,t,-3.0,3 -097,000,T,ST4 -> AT4;ST6 -> FET6;ST8 -> AT8,b,-3.0,3 -098,000,O,FEO4 -> AO4;ST4 -> AT4;ST8 -> AT8,other,-2.0,3 -099,000,O,FEO4 -> FE24;ST4 -> AT4;ST8 -> AT8,other,-3.0,3 -100,000,O,FEO4 -> MGO4;ST4 -> AT4;ST8 -> AT8,other,-3.0,3 -101,000,T,ST2 -> FET2;ST4 -> AT4;ST6 -> FET6,b,-3.0,3 -102,000,T,ST2 -> FET2;ST4 -> AT4;ST8 -> FET8,b,-3.0,3 -103,000,O,FEO4 -> AO4;ST2 -> FET2;ST4 -> AT4,other,-2.0,3 -104,000,O,FEO4 -> FE24;ST2 -> FET2;ST4 -> AT4,other,-3.0,3 -105,000,O,FEO4 -> MGO4;ST2 -> FET2;ST4 -> AT4,other,-3.0,3 -106,000,T,ST4 -> AT4;ST6 -> FET6;ST8 -> FET8,b,-3.0,3 -107,000,O,FEO4 -> AO4;ST4 -> AT4;ST6 -> FET6,other,-2.0,3 -108,000,O,FEO4 -> FE24;ST4 -> AT4;ST6 -> FET6,other,-3.0,3 -109,000,O,FEO4 -> MGO4;ST4 -> AT4;ST6 -> FET6,other,-3.0,3 -110,000,O,FEO4 -> AO4;ST4 -> AT4;ST8 -> FET8,other,-2.0,3 -111,000,O,FEO4 -> FE24;ST4 -> AT4;ST8 -> FET8,other,-3.0,3 -112,000,O,FEO4 -> MGO4;ST4 -> AT4;ST8 -> FET8,other,-3.0,3 -113,000,T,ST2 -> FET2;ST6 -> AT6;ST8 -> AT8,t,-3.0,3 -114,000,T,ST4 -> FET4;ST6 -> AT6;ST8 -> AT8,t,-3.0,3 -115,000,O,FEO4 -> AO4;ST6 -> AT6;ST8 -> AT8,other,-2.0,3 -116,000,O,FEO4 -> FE24;ST6 -> AT6;ST8 -> AT8,other,-3.0,3 -117,000,O,FEO4 -> MGO4;ST6 -> AT6;ST8 -> AT8,other,-3.0,3 -118,000,T,ST2 -> FET2;ST4 -> FET4;ST6 -> AT6,t,-3.0,3 -119,000,T,ST2 -> FET2;ST6 -> AT6;ST8 -> FET8,b,-3.0,3 -120,000,O,FEO4 -> AO4;ST2 -> FET2;ST6 -> AT6,other,-2.0,3 -121,000,O,FEO4 -> FE24;ST2 -> FET2;ST6 -> AT6,other,-3.0,3 -122,000,O,FEO4 -> MGO4;ST2 -> FET2;ST6 -> AT6,other,-3.0,3 -123,000,T,ST4 -> FET4;ST6 -> AT6;ST8 -> FET8,b,-3.0,3 -124,000,O,FEO4 -> AO4;ST4 -> FET4;ST6 -> AT6,other,-2.0,3 -125,000,O,FEO4 -> FE24;ST4 -> FET4;ST6 -> AT6,other,-3.0,3 -126,000,O,FEO4 -> MGO4;ST4 -> FET4;ST6 -> AT6,other,-3.0,3 -127,000,O,FEO4 -> AO4;ST6 -> AT6;ST8 -> FET8,other,-2.0,3 -128,000,O,FEO4 -> FE24;ST6 -> AT6;ST8 -> FET8,other,-3.0,3 -129,000,O,FEO4 -> MGO4;ST6 -> AT6;ST8 -> FET8,other,-3.0,3 -130,000,T,ST2 -> FET2;ST4 -> FET4;ST8 -> AT8,t,-3.0,3 -131,000,T,ST2 -> FET2;ST6 -> FET6;ST8 -> AT8,b,-3.0,3 -132,000,O,FEO4 -> AO4;ST2 -> FET2;ST8 -> AT8,other,-2.0,3 -133,000,O,FEO4 -> FE24;ST2 -> FET2;ST8 -> AT8,other,-3.0,3 -134,000,O,FEO4 -> MGO4;ST2 -> FET2;ST8 -> AT8,other,-3.0,3 -135,000,T,ST4 -> FET4;ST6 -> FET6;ST8 -> AT8,b,-3.0,3 -136,000,O,FEO4 -> AO4;ST4 -> FET4;ST8 -> AT8,other,-2.0,3 -137,000,O,FEO4 -> FE24;ST4 -> FET4;ST8 -> AT8,other,-3.0,3 -138,000,O,FEO4 -> MGO4;ST4 -> FET4;ST8 -> AT8,other,-3.0,3 -139,000,O,FEO4 -> AO4;ST6 -> FET6;ST8 -> AT8,other,-2.0,3 -140,000,O,FEO4 -> FE24;ST6 -> FET6;ST8 -> AT8,other,-3.0,3 -141,000,O,FEO4 -> MGO4;ST6 -> FET6;ST8 -> AT8,other,-3.0,3 -142,000,T,ST2 -> FET2;ST4 -> FET4;ST6 -> FET6,b,-3.0,3 -143,000,T,ST2 -> FET2;ST4 -> FET4;ST8 -> FET8,b,-3.0,3 -144,000,O,FEO4 -> AO4;ST2 -> FET2;ST4 -> FET4,other,-2.0,3 -145,000,O,FEO4 -> FE24;ST2 -> FET2;ST4 -> FET4,other,-3.0,3 -146,000,O,FEO4 -> MGO4;ST2 -> FET2;ST4 -> FET4,other,-3.0,3 -147,000,T,ST2 -> FET2;ST6 -> FET6;ST8 -> FET8,b,-3.0,3 -148,000,O,FEO4 -> AO4;ST2 -> FET2;ST6 -> FET6,other,-2.0,3 -149,000,O,FEO4 -> FE24;ST2 -> FET2;ST6 -> FET6,other,-3.0,3 -150,000,O,FEO4 -> MGO4;ST2 -> FET2;ST6 -> FET6,other,-3.0,3 -151,000,O,FEO4 -> AO4;ST2 -> FET2;ST8 -> FET8,other,-2.0,3 -152,000,O,FEO4 -> FE24;ST2 -> FET2;ST8 -> FET8,other,-3.0,3 -153,000,O,FEO4 -> MGO4;ST2 -> FET2;ST8 -> FET8,other,-3.0,3 -154,000,T,ST4 -> FET4;ST6 -> FET6;ST8 -> FET8,b,-3.0,3 -155,000,O,FEO4 -> AO4;ST4 -> FET4;ST6 -> FET6,other,-2.0,3 -156,000,O,FEO4 -> FE24;ST4 -> FET4;ST6 -> FET6,other,-3.0,3 -157,000,O,FEO4 -> MGO4;ST4 -> FET4;ST6 -> FET6,other,-3.0,3 -158,000,O,FEO4 -> AO4;ST4 -> FET4;ST8 -> FET8,other,-2.0,3 -159,000,O,FEO4 -> FE24;ST4 -> FET4;ST8 -> FET8,other,-3.0,3 -160,000,O,FEO4 -> MGO4;ST4 -> FET4;ST8 -> FET8,other,-3.0,3 -161,000,O,FEO4 -> AO4;ST6 -> FET6;ST8 -> FET8,other,-2.0,3 -162,000,O,FEO4 -> FE24;ST6 -> FET6;ST8 -> FET8,other,-3.0,3 -163,000,O,FEO4 -> MGO4;ST6 -> FET6;ST8 -> FET8,other,-3.0,3 diff --git a/package/ClayCode/data/data/UCS/charge_occ.csv b/package/ClayCode/data/data/UCS/charge_occ.csv index b9cdc84b..98f3dba8 100755 --- a/package/ClayCode/data/data/UCS/charge_occ.csv +++ b/package/ClayCode/data/data/UCS/charge_occ.csv @@ -8,13 +8,10 @@ O,D11,0,0,False T,T11,4,8,False O,T11,0,0,False T,L21,0,0,True -O,L21,2,6,True +O,L21,2,4,True T,L31,0,0,True O,L31,3,4,True T,SEP,0,24,False O,SEP,3,8,False -T,CD21,4,8,True -O,CD21,3,4,True -T,CD11,4,4,False -O,CD11,3,4,False - +T,TD21,4,8,True +O,TD21,3,4,True diff --git a/package/ClayCode/data/tests/add_new_cd11.yaml b/package/ClayCode/data/tests/add_new_cd11.yaml deleted file mode 100644 index 64ea9cf1..00000000 --- a/package/ClayCode/data/tests/add_new_cd11.yaml +++ /dev/null @@ -1,42 +0,0 @@ -# Name of output folder containing the unit cells -UC_TYPE: 'CD21' - -# Path where the unit cell folder will be placed -OUTPATH: '/storage/claycode/package/ClayCode/data/user_data/UCS/' - -# Path to the unsubstituted input unit cell file -#INGRO: '/storage/new_ucs/db/TD21/TD00.gro' -INGRO: '/storage/new_ucs/CD21/CD00.gro' -#INGRO: '/storage/new_ucs/CD21/CD00.gro' - -# Name of the unsubstituted unit cell -UC_NAME: 'CD000' - -# Interlayer solvation -DEFAULT_SOLV: True - -# 'add_new', 'replace', 'remove' -#ACTION: 'add_new' - -# Tetrahedral [T] and octahedral [O] substitutions: -# Example: -# SUBSTITUTIONS: -# (tetrahedral Si for Al and Fe3+ substitutions) -# T: -# st -> at -# st -> fet -# (octahedral Al for Mg substitutions) -# O: -# ao -> mgo - -SUBSTITUTIONS: - T: - st -> at - st -> fet - O: - feo -> ao - feo -> fe2 - feo -> mgo - ao -> feo - ao -> fe2 - ao -> mgo diff --git a/package/ClayCode/data/ucgen.py b/package/ClayCode/data/ucgen.py index 08562152..e474c398 100644 --- a/package/ClayCode/data/ucgen.py +++ b/package/ClayCode/data/ucgen.py @@ -1,68 +1,37 @@ -#!/usr/bin/env python3 -# -*- coding: UTF-8 -*- -from __future__ import annotations - import copy -import itertools -import logging import os import re import shutil -from collections import UserDict, UserList -from functools import cached_property -from typing import Dict, List, Literal, Optional, Tuple, Type, Union +from typing import Dict, Literal, Optional, Union -import nglview import numpy as np import pandas as pd -from caseless_dictionary import CaselessDict from ClayCode.builder.claycomp import UCData from ClayCode.builder.utils import select_input_option from ClayCode.core.cctypes import PathType -from ClayCode.core.classes import ( - CSVFile, - Dir, - File, - ForceField, - GROFile, - ITPFile, - YAMLFile, -) -from ClayCode.core.lib import get_system_charges -from ClayCode.data.consts import ( - ALL_UCS, - CLAY_FF, - CLAYFF_AT_CHARGES, - CLAYFF_AT_TYPES, - ITP_KWDS, - UC_CHARGE_OCC, - UCS, - USER_CHARGE_OCC, - USER_UCS, -) +from ClayCode.core.classes import Dir, ForceField, GROFile, ITPFile +from ClayCode.core.consts import ITP_KWDS, UCS +from ClayCode.data.consts import CLAY_ACHARGES, CLAY_FF from MDAnalysis.topology import tables from MDAnalysis.topology.guessers import guess_bonds -__all__ = ["UCData"] - -logger = logging.getLogger(__name__) +# DEFAULT_ITP = UCS / "default.itp" -CLAY_ATYPES = YAMLFile(CLAYFF_AT_TYPES) -CLAY_ACHARGES = YAMLFile(CLAYFF_AT_CHARGES) +# class SubstitutionAtom(TopologyAttr): +# def __init__(self, atom: Atom, other, sheet=None): +# super().__init__(self, values=(atom, other)) +# +# +# @property +# def bonded(self): +# return self.values[0] +# +# @property +# def atom(self): +# return self.values[1] class UCWriter: - """Class to write substituted unit cell coordinates and topologies from a GRO file. - :param gro_file: GRO file to be used as base for unit cell generation. - :type gro_file: Union[PathType, str] - :param uc_type: Name of the unit cell type. - :type uc_type: str - :param odir: Output directory for unit cell files. - :type odir: Optional[Union[PathType, str]] - :param ff: Force field to be used for unit cell generation. - :type ff: Union[PathType, str] - """ - sheet_atype_regex_dict = { "T": r"[A-Z]*T[0-9]", "O": r"[AFLMC]*[A-GI-Z][O2][0-9][0-9]", @@ -81,175 +50,91 @@ def __init__( uc_type: str, odir: Optional[Union[PathType, str]], ff: Union[PathType, str] = CLAY_FF, - default_solv: Optional[bool] = None, - substitutions: Optional[Dict[str, Union[str, Dict[str, str]]]] = None, ): if odir is None: odir = UCS - self.__gro = GROFile(gro_file) - self._gro = copy.deepcopy(self.__gro) + self._gro = GROFile(gro_file) + self.gro = copy.deepcopy(self._gro) self.path = Dir(odir) / uc_type self.name = uc_type self.ff = ForceField(ff) - self.default_solv = default_solv - self.substitutions = substitutions - self.single_substituted = {"T": [], "O": []} - self.double_substituted = {"T": [], "O": []} - self._uc_id = None - self._substitutable = {} try: self.init_uc_folder() except FileNotFoundError: pass - @property - def gro(self): - return self._gro - - @gro.setter - def gro(self, new_gro_name): - self._gro = GROFile(new_gro_name) - - @cached_property - def clay_atom_names_dict(self) -> Dict[str, Dict[str, str]]: - """Dictionary of clay atom types.""" - atom_names_dict = { - sheet: { - at_name: atype - for at_name, atype in CLAY_ATYPES.data[sheet].items() - } - for sheet in CLAY_ATYPES.data - } - atom_names_dict["O"]["Fe"] = "feo" - return atom_names_dict - - def _init_path(self) -> None: - """Create the output directory if it does not exist.""" + def _init_path(self): os.makedirs(self.path, exist_ok=True) - def add_new_uc( - self, uc_name: str, universe - ) -> Union[Tuple[GROFile, ITPFile], Tuple[None, None]]: - """Add a new unit cell to the database. - :param uc_name: Name of the unit cell type. - :type uc_name: str - :param universe: Unit cell universe. - :type universe: MDAnalysis.Universe - """ - new_gro = self._get_gro(uc_name, universe) - new_itp = self._get_itp(uc_name) - if new_itp is None: - new_gro = None - return new_gro, new_itp + def add_new_uc(self, uc_name: str, universe): + self._get_gro(uc_name, universe) + self._get_itp(uc_name) - def write_new_uc( - self, uc_name: str, default_solv_name: Optional[str] = None - ) -> None: - """Write a new unit cell to the database. - :param uc_name: Name of the unit cell type. - :type uc_name: str - :param default_solv: Default solvation of the unit cell type. - :type default_solv: Optional[bool] - """ + def write_new_uc(self, uc_name: str, default_solv: Optional[bool] = None): self._init_path() self._get_gro(uc_name) self.init_uc_folder() self._get_itp(uc_name) - uc_data = UCData(self.path, ff=self.ff, write=False, reset=True) + uc_data = UCData(self.path, ff=self.ff) occ = uc_data.occupancies charge = uc_data.oxidation_numbers - all_charge_occ_df = UC_CHARGE_OCC - user_charge_occ_df = USER_CHARGE_OCC - # user_charge_occ_df = charge_occ_df - self.default_solv = select_input_option( + charge_occ_df = ( + pd.read_csv(UCS / "charge_occ.csv") + .fillna(method="ffill") + .set_index(["sheet", "value"]) + ) + default_solv = select_input_option( instance_or_manual_setup=True, query="Set the default solvation for this unit cell type to 'True'? [y]es/[n]o\n", options=["y", "n", True, False], - result=self.default_solv, - result_map={"y": True, "n": False, True: True, False: False}, + result=default_solv, + result_map={"y": True, "n": False}, ) - if self.name in all_charge_occ_df.index.get_level_values("value"): - uc_specs = all_charge_occ_df.xs(self.name, level="value", axis=0) - try: - assert ( - uc_specs.loc[["T", "O"], "occ"] == [occ["T"], occ["O"]] - ).all(), ( - "Specified occupancies do not match unit cell occupancies" - ) - assert ( - uc_specs.loc[["T", "O"], "charge"] - == [charge["T"], charge["O"]] - ).all(), "Specified oxidation numbers do not match unit cell oxidation numbers" - assert ( - uc_specs.loc[["T", "O"], "solv"] == self.default_solv - ).all(), "Specified default solvation does not match selected unit cell default solvation" - except KeyError: - assert ( - uc_specs.loc[["O"], "occ"] == occ["O"] - ).all(), ( - "Specified occupancies do not match unit cell occupancies" - ) - assert ( - uc_specs.loc[["O"], "charge"] == charge["O"] - ).all(), "Specified oxidation numbers do not match unit cell oxidation numbers" - assert ( - uc_specs.loc[["O"], "solv"] == self.default_solv - ).all(), "Specified default solvation does not match selected unit cell default solvation" + if self.name in charge_occ_df.index.get_level_values("value"): + uc_specs = charge_occ_df.xs(self.name, level="value", axis=0) + assert ( + uc_specs.loc[["T", "O"], "occ"] == [occ["T"], occ["O"]] + ).all(), "Specified occupancies do not match unit cell occupancies" + assert ( + uc_specs.loc[["T", "O"], "charge"] + == [charge["T"], charge["O"]] + ).all(), "Specified oxidation numbers do not match unit cell oxidation numbers" + assert ( + uc_specs.loc[["T", "O"], "solv"] == default_solv + ).all(), "Specified default solvation does not match selected unit cell default solvation" else: new_entry = pd.DataFrame( index=pd.MultiIndex.from_product( [ - all_charge_occ_df.index.get_level_values( - "sheet" - ).unique(), + charge_occ_df.index.get_level_values("sheet").unique(), [self.name], ], - names=all_charge_occ_df.index.names, + names=charge_occ_df.index.names, ), - columns=all_charge_occ_df.columns, + columns=charge_occ_df.columns, ) - try: - new_entry.loc[pd.IndexSlice[["T", "O"], self.name], "occ"] = [ - occ["T"], - occ["O"], - ] - new_entry.loc[ - pd.IndexSlice[["T", "O"], self.name], "charge" - ] = [ - charge["T"], - charge["O"], - ] - new_entry.loc[ - pd.IndexSlice[["T", "O"], self.name], "solv" - ] = self.default_solv - except KeyError: - new_entry.loc[pd.IndexSlice[["O"], self.name], "occ"] = [ - occ["O"] - ] - new_entry.loc[pd.IndexSlice[["O"], self.name], "charge"] = [ - charge["O"] - ] - new_entry.loc[ - pd.IndexSlice[["O"], self.name], "solv" - ] = self.default_solv - try: - user_charge_occ_df = user_charge_occ_df.append(new_entry) - except AttributeError: - user_charge_occ_df = new_entry - logger.finfo( + new_entry.loc[pd.IndexSlice[["T", "O"], self.name], "occ"] = [ + occ["T"], + occ["O"], + ] + new_entry.loc[pd.IndexSlice[["T", "O"], self.name], "charge"] = [ + charge["T"], + charge["O"], + ] + new_entry.loc[ + pd.IndexSlice[["T", "O"], self.name], "solv" + ] = default_solv + charge_occ_df = charge_occ_df.append(new_entry) + print( f"Adding new {self.name} unit cell specifications to database." ) - user_charge_occ_df.convert_dtypes().reset_index().to_csv( - USER_UCS / "charge_occ.csv", index=False + charge_occ_df.convert_dtypes().reset_index().to_csv( + UCS / "charge_occ.csv", index=False ) - def _get_gro(self, uc_name: str, universe=None) -> GROFile: - """Write GRO file. - :param uc_name: Name of the unit cell type. - :type uc_name: str - :param universe: Unit cell universe. - :type universe: MDAnalysis.Universe - """ + def _get_gro(self, uc_name: str, universe=None): + """Write GRO file: + :param uc_name""" if universe is None: u = self._gro.universe else: @@ -259,22 +144,18 @@ def _get_gro(self, uc_name: str, universe=None) -> GROFile: for res in u.residues: res.resname = f"{uc_name}" gro_file = self.path / f"{uc_name}.gro" - gro = GROFile(gro_file) - gro.universe = u - gro.write() - self._gro = gro - return gro + self.gro = GROFile(gro_file) + self.gro.universe = u + self.gro.write() def _get_itp( - self, - uc_name: str, - max_charge=5, # , default_itp: Union[PathType, str] = DEFAULT_ITP - ) -> Union[ITPFile, None]: + self, uc_name: str # , default_itp: Union[PathType, str] = DEFAULT_ITP + ): """Write the ITP file that corresponds to the gro file of the same name. Uses force field parameters from :py:data::`ClayCode.data.FF.ClayFF_Fe` database. Saves the final file into :py:attr::`UCWriter.odir` - :param uc_name: Name of the unit cell type. - :type uc_name: str + :param uc_name: + :type uc_name: """ n_atoms = self.gro.n_atoms itp_file = self.path / f"{uc_name}.itp" @@ -317,60 +198,21 @@ def _get_itp( ) ff_df = self.ff["atomtypes"].df.set_index("at-type") for prm in ["charge", "mass"]: - try: - itp_atom_df[prm] = itp_atom_df["at-type"].apply( - lambda x: ff_df.loc[x][prm] - ) - except KeyError as e: - logger.debug(e) - tot_charge = itp_atom_df["charge"].sum() - if abs(tot_charge) > abs(max_charge) + 1e-1: - logger.finfo( - f"Total absolute charge of {abs(tot_charge):.3f} is greater than {abs(max_charge)}" + itp_atom_df[prm] = itp_atom_df["at-type"].apply( + lambda x: ff_df.loc[x][prm] ) - os.remove(self.gro) - os.remove(itp_file) - self.uc_id = self._uc_id - return None - charge_diff = np.float32(tot_charge - np.rint(tot_charge)) - charge_masks = itertools.cycle( - [ - "o[hbx]", - "o[bx]", - "ohs", - "ob", - "oh", - "obts", - "obos", - "oxts", - "oxos", - "ho", - "feo|ao", - "mgo|fe2|cao", - "lio", - "at|fet", - "st", - ] - ) - while not np.isclose(charge_diff, 0.0, atol=1e-10): - logger.debug(f"Total charge of {tot_charge:.3f} is not an integer") - charge_mask = next(charge_masks) + tot_charge = itp_atom_df["charge"].sum() + charge_diff = tot_charge - np.rint(tot_charge) + if not np.isclose(charge_diff, 0.0, atol=1e-5): new_charge_mask = ( itp_atom_df["at-type"] - .apply(lambda x: x if re.match(charge_mask, x) else pd.NA) + .apply(lambda x: x if re.match("o[hbx]*", x) else pd.NA) .dropna() ) n_ob: pd.Series = new_charge_mask.value_counts().sum() new_charges = itp_atom_df.loc[new_charge_mask.index, "charge"] - new_charges = new_charges.apply( - lambda x: x - (charge_diff / n_ob) - ).round(6) + new_charges = new_charges.apply(lambda x: x - charge_diff / n_ob) itp_atom_df["charge"].update(new_charges) - logger.debug( - f"Corrected total charge to {itp_atom_df['charge'].sum():.3f}" - ) - tot_charge = itp_atom_df["charge"].sum() - charge_diff = np.float32(tot_charge - np.rint(tot_charge)) itp_file["atoms"] = itp_atom_df bond_df = ( itp_atom_df["at-type"] @@ -401,215 +243,12 @@ def _get_itp( itp_file["bonds"] = itp_bond_df self.itp = itp_file self.itp.write() - return itp_file - - def _substitute(self, base_id: Optional[str] = None) -> None: - if base_id is None: - base_id = self.base_id - for k, v in self.substitutions.items(): - v = self._split_sub_str(v) - if isinstance(v, list): - for v1 in v: - self.add_substitution( - base_uc_id=base_id, sub_sheet=k, substitution=v1 - ) - else: - self.add_substitution( - base_uc_id=base_id, sub_sheet=k, substitution=v - ) - - def add_single_substitutions(self, base_id: Optional[str] = None) -> None: - """Generate new unit cell by adding substitutions to base unit cell.""" - if base_id is None: - base_id = self.base_id - for k, v in self.substitutions.items(): - v = self._split_sub_str(v) - if isinstance(v, list): - for v1 in v: - self.add_substitution( - base_uc_id=base_id, sub_sheet=k, substitution=v1 - ) - else: - self.add_substitution( - base_uc_id=base_id, sub_sheet=k, substitution=v - ) - # uc_df = UCData(self.path, uc_stem=self.uc_stem, ff=self.ff, write=False).df - - # self._substitute() - # self.single_substituted[self.base_id].append(substitution) - # for k, v in self.substitutions.items(): - # v = self._split_sub_str(v) - # if isinstance(v, list): - # for v1 in v: - # self.single_substituted[k].append(self.add_substitution(base_uc_id=self.base_id, sub_sheet=k, substitution=v1)) - # else: - # self.single_substituted[k].append(self.add_substitution(base_uc_id=self.base_id, sub_sheet=k, substitution=v)) - - def add_double_substitutions(self) -> None: - logger.finfo(f"Adding double substitutions to {self.name}") - substituted_ids = self.sub_info.loc[ - self.sub_info["n_substitutions"].astype(int) == 1, "uc_id" - ] - for uc_id in substituted_ids: - self.add_single_substitutions(base_id=uc_id) - - def add_triple_substitutions(self) -> None: - logger.finfo(f"Adding triple substitutions to {self.name}") - substituted_ids = self.sub_info.loc[ - self.sub_info["n_substitutions"].astype(int) == 2, "uc_id" - ] - for uc_id in substituted_ids: - self.add_single_substitutions(base_id=uc_id) - - @staticmethod - def _split_sub_str(sub_str: str) -> List[Tuple[str, str]]: - """Split a '->' separated string into a tuple of two strings. - :param sub_str: string to split - :type sub_str: str - :return: tuple of two strings - :return type: List[Tuple[str, str]] - """ - sub_str = re.sub(r"\s*->\s*", "->", sub_str).strip(" ").split(" ") - return [tuple(s.split("->")) for s in sub_str] - - @property - def sub_info( - self, - ) -> Dict[str, Dict[str, Dict[str, Dict[str, Dict[str, str]]]]]: - """Information about unit cell substitutions. - Info format: - - Index of the unit cell. - - Sheet type to be substituted ([T]etrahedral, [O]ctahedral). - - Substituted atoms - - Unit cell charge - - Location of the T substitution ([t]op, [b]ottom). - """ - # self._info_header = "# uc_id\tsubstitution_sheet\tsubstitution_loc\tsubstitution\tcharge\n" - if not hasattr(self, "_info_file"): - info_file = CSVFile(self.path / "info.csv", check=False) - if info_file.is_file(): - pass - else: - pass - # sub_info = pd.DataFrame(columns=['uc_id', 'substitution_sheet', 'substitution_loc', 'substitution', 'charge']) - # sub_info.set_index(['uc_id', 'substitution_sheet', 'substitution'], inplace=True) - self._info_file: CSVFile = info_file - return self._info_file.data - - def add_sub_info( - self, - uc_id, - sub_sheet, - sub_atoms, - sub_charge, - sheet_loc=None, - max_charge=3, - ): - info_dict = self.sub_info - if info_dict is None: - info_dict = pd.DataFrame( - columns=[ - "uc_id", - "base_id", - "substitution_sheet", - "substitutions", - "substitution_loc", - "charge", - "n_substitutions", - ], - dtype=str, - ) - # if sheet_loc is not None: - parent_id, new_id = uc_id.split(" -> ") - info_dict.loc[len(info_dict)] = [ - new_id, - parent_id, - sub_sheet, - sub_atoms, - sheet_loc, - f"{sub_charge:.1f}", - None, - ] - n_subs = 1 - while parent_id != self.base_id: - old_id = parent_id - subs = info_dict.loc[len(info_dict) - 1, "substitutions"] - parent_subs = info_dict.loc[ - info_dict["uc_id"] == old_id, "substitutions" - ].values[0] - new_subs = parent_subs.split(";") - n_subs = len(new_subs) - uc_charge = f'{(float(info_dict.loc[len(info_dict) - 1, "charge"]) + info_dict.loc[info_dict["uc_id"] == old_id, "charge"].astype(float).values[0]):.1f}' - info_dict.loc[len(info_dict) - 1, "charge"] = uc_charge - new_subs.append(subs) - subs = ";".join(sorted(new_subs)) - info_dict.loc[len(info_dict) - 1, "substitutions"] = subs - parent_id = info_dict[info_dict["uc_id"] == old_id][ - "base_id" - ].values[0] - info_dict.loc[len(info_dict) - 1, "base_id"] = parent_id - n_subs += 1 - info_dict.loc[len(info_dict) - 1, "n_substitutions"] = n_subs - # print(n_subs, len(np.unique([info.split(' -> ') for info in info_dict.loc[len(info_dict) - 1, "substitutions"].split(";")]))) - if ( - info_dict.duplicated( - subset=[ - "substitutions", - ] - ).any() - or abs(float(info_dict.loc[len(info_dict) - 1, "charge"])) - > max_charge + 0.1 - or len( - np.unique( - [ - info.split(" -> ") - for info in info_dict.loc[ - len(info_dict) - 1, "substitutions" - ].split(";") - ] - ) - ) - != 2 * n_subs - ): - logger.debug( - f"new unit cell is duplicate or charge is too big.\nRemoving last uc {new_id}." - ) - # os.remove(self.gro) - # os.remove(self.itp) - info_dict.drop(len(info_dict) - 1, inplace=True) - self.uc_id = self._uc_id - else: - # info_dict[uc_id][sub_sheet][sub_atoms][sub_charge] = sheet_loc - # except KeyError: - # try: - # info_dict[uc_id][sub_sheet][sub_atoms] = {sub_charge: sheet_loc} - # except KeyError: - # try: - # info_dict[uc_id][sub_sheet] = {sub_atoms: {sub_charge: sheet_loc}} - # except KeyError: - # info_dict[uc_id] = {sub_sheet: {sub_atoms: {sub_charge: sheet_loc}}} - # else: - # try: - # info_dict[uc_id][sub_sheet][sub_atoms] = sub_charge - # except KeyError: - # try: - # info_dict[uc_id][sub_sheet] = {sub_atoms: sub_charge} - # except KeyError: - # info_dict[uc_id] = {sub_sheet: {sub_atoms: sub_charge}} - self._info_file.data = info_dict - logger.debug( - f"Added substitution info for {uc_id}, {sub_sheet}, {sub_atoms}, {sheet_loc}, {sub_charge:.7f}, {n_subs}" - ) - logger.finfo( - f"Wrote new unit cell substitution of {self.uc_stem}{self.uc_id} to {self.uc_stem}{uc_id.split(' -> ')[1]} with {sub_atoms} (charge = {sub_charge:.2f})" - ) - return uc_id def add_substitution( self, base_uc_id: str, sub_sheet: Union[Literal["T"], Literal["O"]], - substitution: Tuple[str, str], + sub_dict: Dict[str, str], uc_id: Optional[int] = None, ): """ @@ -617,63 +256,19 @@ def add_substitution( Saves the final file into :py:attr::`UCWriter.odir`. If given, the final UC will have index :py:object::`uc_id`. Otherwise, the new index will be guessed from existing unit cells in :py:attr::`UCWriter.odir`. - :param base_uc_id: Name of the base unit cell type. - :type base_uc_id: str - :param sub_sheet: Sheet type to be substituted. - :type sub_sheet: Union[Literal["T"], Literal["O"]] - :param substitution: Dictionary of substitutions to be made. - :type substitution: Dict[str, str] - :param uc_id: Index of the new unit cell. - :type uc_id: Optional[int] + :param base_uc: + :type base_uc: + :param sub_sheet: + :type sub_sheet: + :param sub_dict: + :type sub_dict: + :return: + :rtype: """ - substitution = list(substitution) - for atom_id, sub_atom in enumerate(substitution): - if sub_atom not in self.clay_atom_names_dict[sub_sheet].values(): - try: - substitution[atom_id] = self.clay_atom_names_dict[ - sub_sheet - ][sub_atom] - except KeyError: - logger.finfo( - f"Invalid atom type {sub_atom}!\n" - f"Valid atom names for {sub_sheet} are: " - + ", ".join( - [ - *CLAY_ATYPES[sub_sheet].keys(), - *CLAY_ATYPES[sub_sheet].values(), - ] - ) - ) - self.write_single_substituted_ucs( - sub_dict={substitution[0].upper(): substitution[1].upper()}, - uc_id=base_uc_id, - ) - - @property - def uc_id(self): - if self._uc_id is None: - self._uc_id = self.base_id - logger.debug(f"Setting uc id to {self._uc_id}") - return self._uc_id - - @uc_id.setter - def uc_id(self, uc_id: Union[int, str]): - self._uc_id = f"{int(uc_id):03d}" - self.gro = self._gro.with_stem(f"{self.uc_stem}{self.uc_id}") - self.get_substitution_atoms(o_bonds={"T": 4, "O": 6}) - - @property - def substitutable(self): - if not self._substitutable: - self.get_substitution_atoms() - return self._substitutable + ... def get_substitution_atoms(self, o_bonds={"T": 4, "O": 6}): - """Get substitutable atoms from unit cell. - :param o_bonds: Number of bonds for oxygen atoms. - :type o_bonds: Dict[str, int] - """ - sheets = self.get_sheets(self.uc_id) + sheets = self.get_sheets() subs = {"T": {}, "O": {}} u = sheets.pop("u") # vdwradii = {at_name: 1 for at_name in u.atoms.types} @@ -691,6 +286,7 @@ def get_substitution_atoms(self, o_bonds={"T": 4, "O": 6}): ) sheets["O"].pop("oh") sheets["O"].pop("ho") + # u.atoms.guess_bonds(vdwradii=vdwradii) bonds = guess_bonds( atoms=u.atoms, coords=u.atoms.positions, @@ -702,26 +298,19 @@ def get_substitution_atoms(self, o_bonds={"T": 4, "O": 6}): for t_sheet, atoms in sheet_dict.items(): subs[sheet_type][t_sheet] = [] for atom in atoms: - if atom.name[0] not in ["H", "O"]: + if not atom.name[0] in ["H", "O"]: no_pbc = atom.bonds.bonds(pbc=False) pbc = atom.bonds.bonds(pbc=True) - if (np.isclose(no_pbc, pbc, atol=5e-2).all()) and ( - len(no_pbc) == o_bonds[sheet_type] + if ( + len(atom.bonds[no_pbc.round(6) == pbc.round(6)]) + == o_bonds[sheet_type] ): bonded: list = atom.bonds.atom1 + atom.bonds.atom2 bonded -= atom subs[sheet_type][t_sheet].append((atom, bonded)) - self._substitutable[self.uc_id] = subs + self.substitutable = subs def write_single_substituted_ucs(self, sub_dict, uc_id=None): - """Write single substituted unit cells. - :param sub_dict: Dictionary of substitutions to be made. - :type sub_dict: Dict[str, str] - :param uc_id: Index of the new unit cell. - :type uc_id: Optional[int] - """ - if uc_id is not None: - self.uc_id = uc_id o_sub_dict = { "T": { "OB": "OBT", @@ -742,11 +331,9 @@ def write_single_substituted_ucs(self, sub_dict, uc_id=None): } if not hasattr(self, "substitutable"): - logger.finfo( - "Getting substitutable atoms with default number of bonds" - ) + print("Getting substitutable atoms with default number of bonds") self.get_substitution_atoms() - sub_atoms = self.substitutable[self.uc_id] + sub_atoms = self.substitutable search_pattern_sheet = "|".join( [k for k in self.at_charges_dict.keys() if k[0] not in ["O", "H"]] ) @@ -763,40 +350,41 @@ def write_single_substituted_ucs(self, sub_dict, uc_id=None): sheets[sub_sheet][sheet_part] = {} sub_ucs = 0 for atom, other in sheet_part_dict: - logger.debug(f"Trying to substitute {atom.name}") + print(atom.name) atom_names = atom.universe.atoms.names.copy() if atom.name != base_names[atom.ix]: - logger.debug(f"# Atom {atom.name} already substituted") + print(f"# Atom {atom.name} already substituted") continue atom_names = copy.deepcopy(atom_names) at_name_match = name_match_pattern.match(atom.name) try: - sub_name = f"{sub_dict[at_name_match.group(1)]}{at_name_match.group(2)}" - atom_names[atom.ix] = sub_name + atom_names[ + atom.ix + ] = f"{sub_dict[at_name_match.group(1)]}{at_name_match.group(2)}" except KeyError: pass else: - sub_charge = int( - -self.at_charges_dict[at_name_match.group(1)] - + self.at_charges_dict[ + if int( + self.at_charges_dict[at_name_match.group(1)] + ) > int( + self.at_charges_dict[ sub_dict[at_name_match.group(1)] ] - ) - if sub_charge == -1: + ): for bonded in other: other_name_match = o_match_pattern.match( bonded.name ) - try: - atom_names[ - bonded.ix - ] = f"{o_sub_dict[sub_sheet][other_name_match.group(1)]}{other_name_match.group(2)}" - except KeyError: - logger.debug( - f"Not substituting {other_name_match.group(1)}.\nToo close to other substitution" - ) - continue - elif sub_charge > 0: + atom_names[ + bonded.ix + ] = f"{o_sub_dict[sub_sheet][other_name_match.group(1)]}{other_name_match.group(2)}" + elif int( + self.at_charges_dict[at_name_match.group(1)] + ) < int( + self.at_charges_dict[ + sub_dict[at_name_match.group(1)] + ] + ): raise ValueError( f"Expected lower charge after substitution!" ) @@ -806,63 +394,23 @@ def write_single_substituted_ucs(self, sub_dict, uc_id=None): self.path.glob(rf"{self.uc_stem}[0-9]*") )[-1] last_uc_id = self.get_id(last_uc.stem) - new_uc_id = f"{last_uc_id + 1:03d}" + new_uc_id = f"{last_uc_id + 1:02d}" new_u = atom.universe.copy() new_u.atoms.names = atom_names new_name = self.get_uc_gro(new_uc_id) - # new_gro, new_itp = self.add_new_uc( - # uc_name=new_name.stem, universe=new_u - # ) - added = self.add_sub_info( - f"{self.uc_id} -> {new_uc_id}", - sub_sheet, - f"{atom.name} -> {sub_name}", - sub_charge, - sheet_part, + uw.add_new_uc(uc_name=new_name.stem, universe=new_u) + print( + f'Wrote new unit cell substitution of {self.gro.stem} to {new_name.stem} with {atom.name} -> {f"{sub_dict[at_name_match.group(1)]}{at_name_match.group(2)}"}' ) - # if new_gro is not None: - if added is not None: - new_gro, new_itp = self.add_new_uc( - uc_name=new_name.stem, universe=new_u - ) - # charge = new_itp["atoms"].df["charge"].sum() - logger.debug( - f"Wrote new unit cell substitution of {self.uc_stem}{self.uc_id} to {self.uc_stem}{new_uc_id} with {atom.name} -> {sub_name} (charge = {sub_charge:.2f})" - ) - # self.add_sub_info( - # f"{self.uc_id} -> {new_uc_id}", - # sub_sheet, - # f"{atom.name} -> {sub_name}", - # charge, - # sheet_part, - # ) + # print(new_uc_id, atom_names) - def get_id(self, uc_stem: str) -> int: - """Get the unit cell index from the unit cell name. - :param uc_stem: Name of the unit cell. - :type uc_stem: str - :return: Index of the unit cell. - :rtype: int - """ + def get_id(self, uc_stem): return int(re.match(f"{self.uc_stem}(\d+)", uc_stem).group(1)) - def get_uc_gro(self, uc_id: int) -> GROFile: - """Get the unit cell GRO file from the unit cell index. - :param uc_id: Index of the unit cell. - :type uc_id: int - :return: Unit cell GRO file. - :rtype: GROFile""" - return GROFile(self.path / f"{self.uc_stem}{int(uc_id):03d}.gro") + def get_uc_gro(self, uc_id): + return GROFile(self.path / f"{self.uc_stem}{int(uc_id):02d}.gro") - def get_sheets( - self, uc_id: Optional[int] = None - ) -> Dict[str, Dict[str, Dict[str, GROFile]]]: - """Get the unit cell sheets from the unit cell index. - :param uc_id: Index of the unit cell. - :type uc_id: Optional[int] - :return: Dictionary of unit cell sheets. - :rtype: Dict[str, Dict[str, Dict[str, GROFile]]] - """ + def get_sheets(self, uc_id=None): if uc_id is None: u = self.gro.universe else: @@ -887,11 +435,11 @@ def init_uc_folder(self, base_id=None): if base_id is None: uc_stem = self.gro.stem try: - base_id = int(re.search(r"\d+", f"{uc_stem}").group(0)[-3:]) + base_id = int(re.search(r"\d+", f"{uc_stem}").group(0)[-2:]) except AttributeError: self.base_id = None else: - self.base_id = f"{base_id:03d}" + self.base_id = f"{base_id:02d}" self.uc_stem = self.gro.stem[: -len(self.base_id)] def delete_uc_type(self): @@ -916,64 +464,3 @@ def delete_uc_type(self): def remove_substituted_ucs(self): substituted_ucs = ... - - -class UCModify: - def __init__(self, gro_filename: PathType): - self.universe = GROFile(gro_filename).universe - - def get_sheets( - self, - ) -> Tuple[Type["AtomGroup"], Type["AtomGroup"], Type["AtomGroup"]]: - u = self.universe - t_sheet = u.select_atoms("name [A-Z]*T* OB* OX*") - o_oh = u.select_atoms("name HO* OH*") - o_sheet = u.atoms - t_sheet - o_pos = np.max((o_sheet - o_oh).positions[:, 2]) - top_t = t_sheet.select_atoms(f"prop z > {o_pos}") - bottom_t = t_sheet - top_t - return top_t, bottom_t, o_sheet - - def show_mda(self, ag=None, labeltype="atomname"): - if ag is None: - ag = self.universe.atoms - v = nglview.show_mdanalysis(ag) - v.add_representation( - "label", - color="black", - labelType=labeltype, - yOffset=0.1, - xOffset=0.1, - zOffset=0.5, - showBackground=True, - backgroundColor="white", - ) - v.add_representation("unitcell") - return v - - -class Substitutions(UserDict): - def __init__( - self, atom: Optional[str] = None, sub_atom: Optional[str] = None - ): - self.data = {} - if atom is not None and sub_atom is not None: - self.add_substitution(atom, sub_atom) - - def __repr__(self): - return "\n".join( - [f"{atom} -> {sub}" for atom, sub in self.data.items()] - ) - - def add_substitution(self, atom: str, sub_atom: str): - self.data[atom] = sub_atom - - def __eq__(self, other): - equal = True - for k, v in self.data.items(): - for k1, v1 in other.data.items(): - if k == k1: - if v != v1: - equal = False - break - return equal diff --git a/package/ClayCode/addmols/__init__.py b/package/ClayCode/data/user/__init__.py similarity index 100% rename from package/ClayCode/addmols/__init__.py rename to package/ClayCode/data/user/__init__.py diff --git a/package/ClayCode/data/user_data/UCS/charge_occ.csv b/package/ClayCode/data/user_data/UCS/charge_occ.csv deleted file mode 100644 index c32e8383..00000000 --- a/package/ClayCode/data/user_data/UCS/charge_occ.csv +++ /dev/null @@ -1,2 +0,0 @@ -sheet,value,charge,occ,solv - diff --git a/package/ClayCode/data/user_data/__init__.py b/package/ClayCode/data/user_data/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/siminp/config/defaults.yaml b/package/ClayCode/siminp/config/defaults.yaml index efc0aece..d6360beb 100644 --- a/package/ClayCode/siminp/config/defaults.yaml +++ b/package/ClayCode/siminp/config/defaults.yaml @@ -16,8 +16,3 @@ FF: GMX: gmx -# ----------------------------------------------------------------------------- -# RUN_PATH (path where simulations will be run) -# ----------------------------------------------------------------------------- - -#RUN_PATH: None diff --git a/package/ClayCode/siminp/consts.py b/package/ClayCode/siminp/consts.py index db17a136..63b19eb5 100644 --- a/package/ClayCode/siminp/consts.py +++ b/package/ClayCode/siminp/consts.py @@ -1,16 +1,10 @@ from pathlib import Path import yaml -from importlib_resources import files -__all__ = ["SIMINP_DEFAULTS", "REMOVE_WATERS_SCRIPT", "DSPACE_RUN_SCRIPT"] +__all__ = ["SIMINP_DEFAULTS"] # SIMINP_DEFAULTS: default parameters for model setup from 'defaults.yaml' defaults_file = Path(__file__).parent / "config/defaults.yaml" with open(defaults_file, "r") as file: SIMINP_DEFAULTS = yaml.safe_load(file) - -REMOVE_WATERS_SCRIPT = files("ClayCode.siminp.scripts").joinpath( - "remove_waters.sh" -) -DSPACE_RUN_SCRIPT = files("ClayCode.siminp.scripts").joinpath("dspace_run.sh") diff --git a/package/ClayCode/siminp/scripts/__init__.py b/package/ClayCode/siminp/scripts/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/package/ClayCode/siminp/scripts/dspace_run.sh b/package/ClayCode/siminp/scripts/dspace_run.sh deleted file mode 100644 index 92c17600..00000000 --- a/package/ClayCode/siminp/scripts/dspace_run.sh +++ /dev/null @@ -1,38 +0,0 @@ -numformat () { -if [ ${#1} -le 1 ]; then -numstr=0$1 -else -numstr=$1 -fi -} -run_count=0 -max_run_count=MAX_RUN -remove_waters=REMOVE_WATERS -ingro=INGRO -intop=INTOP -odir=ODIR -mdp=MDP -gmx=GMX -numformat ${run_count} -outpname=eq_run${numstr} -while [[ ${run_count} -lt ${max_run_count} && ${remove_waters} -eq 0 ]]; -do - run_count=$(( run_count + 1 )) - numformat ${run_count} - outpname=eq_run${numstr} - mkdir "${odir}/${outpname}" - outgro="${odir}/${outpname}/${outpname}.gro" - outtop="${odir}/${outpname}/${outpname}.top" - dspace_check=$(DSPACE_SCRIPT ${ingro} ${outgro} DSPACE REMOVE_WATERS ${intop} "${outtop}") - if [[ ${dspace_check} -eq 1 ]]; then - echo "d-space equilibration finished" - elif [[ ${dspace_check} -eq 2 ]]; then - echo "d-space equilibration failed" - else - echo "d-space equilibration not finished" - $gmx grompp -f ${mdp} -p ${intop} -c ${ingro} -o "${odir}/${outpname}/${outpname}.tpr" -po "${odir}/${outpname}/${outpname}.mdp" - $gmx mdrun -v -s "${odir}/${outpname}/${outpname}.tpr" -deffnm "${odir}/${outpname}/${outpname}" -pin on -ntomp 32 -ntmpi 1 - fi - ingro="${outgro}" - intop="${outtop}" -done diff --git a/package/ClayCode/siminp/scripts/remove_waters.sh b/package/ClayCode/siminp/scripts/remove_waters.sh index 9df9362c..9582ef57 100644 --- a/package/ClayCode/siminp/scripts/remove_waters.sh +++ b/package/ClayCode/siminp/scripts/remove_waters.sh @@ -13,288 +13,16 @@ # Example: remove_waters.sh input.gro output.gro 1.0 1 clayff.yaml -INGRO="$1" -OUTGRO="$2" +INPUT=$1 +OUTPUT=$2 THRESHOLD=$3 NUMWATERS=$4 -YAML="$5" -if [[ $# -ge 6 ]]; then - INTOP="$6" -else - INTOP="${INGRO%.*}.top" -fi -if [[ $# -ge 7 ]]; then - OUTTOP="$7" -else - OUTTOP="${OUTGRO%.*}.top" -fi - -echo "Input gro file: $INGRO" -echo "Output gro file: $OUTGRO" -echo "Threshold: $THRESHOLD" -echo "Number of waters to remove: $NUMWATERS" -echo "YAML file: $YAML" - +YAML=$5 # get the average z-spacing between the clay sheets # get the atom types from keys in YAML file and make all upper case -ATOMTYPES=$(grep -o "^[a-zA-Z2]\+" $YAML | cut -c 1-3 | tr '[:lower:]' '[:upper:]' | awk '{ printf "%s, ", $0 }' | sed 's/,$//') -# print the atom types to the screen -echo "Looking for clay atom types: $ATOMTYPES" - +ATOMTYPES=$(grep '^[a-zA-Z]' "$YAML_FILE" | cut -c 1-3 | tr 'a-z' 'A-Z' | awk '{ printf "\"%s\",", $0 }' | sed 's/,$//') -# Check if the GRO file has iSL residues -if grep -q "iSL" $INGRO; then - remove_wat=$(awk -v threshold="$THRESHOLD" -v atomtypes="$ATOMTYPES" -v numwat="$NUMWATERS" -F "[-,]" ' - function abs(x) {return x<0 ? -x : x} - BEGIN { - FS=" +"; - split(atomtypes, atomtypes_array, ", "); - sum_z = 0; - num_iSL = 0; - num_clay_sheets = 0; - num_clay_molecules = 0; - prev_res = ""; - prev_iSL = ""; - sheet_array[0] = 0; - n_ucs = 0; - final = 0; - max_n_ucs = -1; - max_n_atoms = -1; - n_iSL = 0; - max_n_iSL = -1; - iSL_array[0] = 0; - n_il = 0; - } - { - if (NR == 1) { sysname = $0; next ; } - if (NR == 2) { tot_atoms = $1; next; } - # use awk to get the residue numbers of atoms matching the atom names in INFILE - # in the atomtypes_array - # print the residue numbers to the screen - atomname = substr($0, 11, 5); - resnum = substr($0, 1, 5); - resname = substr($0, 6, 5); - z_coord = $7; - # get clay atoms and save their indices and z-coordinates - clay_sheets = 0; - match_found = 0; - for (i in atomtypes_array) { - if (atomtypes_array[i] != "" && index(atomname, atomtypes_array[i])) { - match_found = 1; - break; - }} - # find line of last clay match - if (match_found == 1) { - if (resnum != prev_res) { - if (prev_res != "") { - sheet_array[num_clay_sheets - 1 ] += sum_z/num_clay_atoms; - } - if ((resnum - prev_res != 1 && prev_res != "")) { -# print "\tOld sheet ending with ", prev_res + 1; -# print "\tNew clay sheet ", num_clay_sheets + 1, " starting from ", resnum; - sheet_array[num_clay_sheets - 1 ] /= n_ucs; - num_clay_sheets++; - max_n_ucs = n_ucs; - n_ucs=0; - } - n_ucs++; - sum_z = z_coord; - max_n_atoms = num_clay_atoms; - num_clay_atoms = 1; - } else { - sum_z += z_coord; - num_clay_atoms++; - } - prev_res = resnum; - } - if ( resname ~/iSL/ ) { - if ( resnum - prev_iSL == 1 && prev_iSL != "") { - num_iSL++; -# if (max_n_iSL - num_iSL == 1) { -# iSL_array[n_il] = resnum; -# print "Last Resnum: ", resnum, " ", num_iSL; -# n_il++; -# } - } else - if ( resnum - prev_iSL > 1 || prev_iSL == "" ) { - num_iSL++; - if (num_iSL > max_n_iSL) { - if (prev_iSL != "") { - max_n_iSL = num_iSL; - } - iSL_array[n_il] = resnum; -# print "Resnum: ", resnum, " ", num_iSL; - n_il++; - } - num_iSL = 1; - } - prev_iSL = resnum; - } - } - END { - sheet_array[num_clay_sheets - 1 ] += z_coord; - sheet_array[num_clay_sheets - 1 ] += sum_z/num_clay_atoms; - sheet_array[num_clay_sheets - 1 ] /= n_ucs; - for (i = 0; i <= num_clay_sheets; i++) { - distance[i] = ""; - for (j = 0; j <= num_clay_sheets; j++) { - if (i != j) { - new_distance = abs(sheet_array[i] - sheet_array[j]); - if (distance[i] == "" || new_distance < distance[i]) { - distance[i] = new_distance; - }; - } - } - } - max_distance = -1; - max_distance_id = -1; - for (i in distance) { - if (max_distance_id == -1 || distance[i] > max_distance) { - max_distance_id = i; - max_distance = distance[i]; - } - } - print "Max distance: ", max_distance; - delete distance[max_distance_id]; - mean_distance = 0; - for (i in distance) { - mean_distance += distance[i];} - mean_distance /= num_clay_sheets; - print("Distance between clay sheets: ", mean_distance); - print "Number of clay sheets: ", num_clay_sheets + 1; - print "Number of clay UCs per sheet: ", max_n_ucs; - print "Number of clay atoms per UC: ", max_n_atoms; - print "Number of iSL residues: ", num_iSL; - print "Average z-spacing between clay sheets: ", mean_distance, " nm"; - print "Maximum target distance between clay sheets: ", threshold, " nm"; - if (mean_distance > threshold) - { - if (num_iSL < numwat) - { - print "Not enough iSL (", numwat,") waters to remove from total of ", num_iSL; - numwat = num_iSL; - } - else - { - print "BEGIN REMOVE_WATERS"; - for (i in iSL_array) - { - if (iSL_array[i] != "") - { - print iSL_array[i], " ", numwat; - } - } - print "END REMOVE_WATERS"; - } - } - else - { - print "No waters to remove"; - } -}' "$INGRO") - remove_waters_true=$(sed -n '/BEGIN REMOVE_WATERS/,/END REMOVE_WATERS/p' <<< "$remove_wat" ) - if [[ "$remove_waters_true" != "" ]]; then - cp $INGRO $OUTGRO - log_str=$(sed -n '/BEGIN REMOVE_WATERS/q;p' <<< "$remove_wat") - echo "$log_str" - il_count=$(sed -n '/Number of clay_sheets:\s\+\([0-9]\+\)/s//\1/p' <<< "$log_str") - isl_count=$(sed -n '/Number of iSL residues:\s\+\([0-9]\+\)/s//\1/p' <<< "$log_str") - # get column 1 and 2 from awk output after "Removing waters from interlayers:" to get residues and number of waters to remove -# remove_pattern=$(sed '/Removing waters from interlayers/,$!d' <<< "$remove_wat" | awk '{print $1}' | sed -E -n 's/([0-9]+)$/\1/p') - remove_pattern=$(awk '{print $1}' <<< "$remove_waters_true" | sed -E -n 's/([0-9]+)$/\1/p') -# echo "Removing $remove_pattern waters from interlayers" - remove_str=$(awk -v remove_pattern="$remove_pattern" -v numwat="$NUMWATERS" -F "[-,]" ' - BEGIN { - FS=" +"; -# OFS="\n"; - ORS="\n"; - split(remove_pattern, remove_array, "\n"); - lines[0] = 0; - n_remove_lines = 0; - n_remove_atoms = 0; - n_remove_molecules = 0; - prev_resname = ""; - } - { - if (NR == 1) { sysname = $0; outfile[NR]=$0 ; next;} - if (NR == 2) { tot_atoms = $1; outfile[NR]=$0 ; next;} - if ($0 ~ "^[0-9 \t.]+$") {dimensions = $0; outfile[NR]=$0 ; next ;} - resnum = substr($0, 1, 5); - resname = substr($0, 6, 5); - atomnum = substr($0, 16, 5); - if (resname ~/iSL/) - { - for (i in remove_array) - { - for (j = remove_array[i]; j < remove_array[i] + numwat; j++) - { - if (resnum ~ "[ \t]+" j "[ \t]*$") - { -# lines[n_remove_lines] = NR; - n_remove_lines++; - n_remove_atoms++; - if (prev_resnum != resnum) - { - n_remove_molecules++; - prev_resnum = resnum; - } - } - } - } - } - if (n_remove_molecules == 0) - { - outfile[NR] = $0; - } - else - { - new_resnum = resnum - n_remove_molecules; - new_atomnum = new_atomnum - n_remove_atoms; - new_str = $0; - sub(/(^[ \t])([0-9]+)([a-zA-Z]+[ \t]+[A-Za-z]+[0-9]*?[ \t]+)([0-9]+)(.*$)/, "\\1" new_resnum "\\3" new_atomnum "\\4", $new_str); - outfile[NR] = new_str; - } - } - END { - tot_atoms-=n_remove_lines; -# for (i = 0; i < length(lines); i++){ -# print "Removing line", lines[i], "/", FNR; -# } - print "Removed ", n_remove_molecules, "iSL molecules (",n_remove_lines, "atoms from", tot_atoms, "atoms in system )"; -# print "Removed", n_remove_atoms, "atoms from", tot_atoms, "atoms in system" - outfile[2] = tot_atoms - n_remove_atoms; - print "BEGIN GRO"; - for (i = 0; i < length(outfile); i++){ - if (outfile[i] != "") - { - print outfile[i]; - } - } - print "END GRO"; - } ' $OUTGRO) - - new_file=$(sed -n '/BEGIN GRO/,/END GRO/p' <<< "$remove_str" | sed '/BEGIN GRO/d' | sed '/END GRO/d') - log_str=$(sed -n '/BEGIN/q;p' <<< "$remove_str") - echo $log_str - echo "$new_file" > "${OUTGRO}" - echo Wrote new coordinates to $OUTGRO - - # Modify the topology file to remove the iSL residues after [ system ] - - header=$(sed -n '1,/\[ molecules \]/p' $INTOP) - new_nwat=$((isl_count - NUMWATERS)) - system_str=$(sed -n '/\[ molecules \]/,$ {/\[ molecules \]/!p}' $INTOP | sed "s/\(iSL\s\+\)\([0-9]\+\)\(\s*$\)/\1${new_nwat}\3/") - printf "$header\n$system_str" > $OUTTOP - echo "New interlayers have ${new_nwat} iSL residues in interlayers" - echo Wrote new topology to $OUTTOP - exit 0 - else - echo "Not removing iSL residues from $INGRO" - exit 1 - fi - else - echo "No iSL residues found in $INGRO" - exit 2 -fi +# print the atom types to the screen +echo "Atom types: $ATOMTYPES" diff --git a/package/ClayCode/siminp/writer.py b/package/ClayCode/siminp/writer.py index 1aef41d8..fe200819 100644 --- a/package/ClayCode/siminp/writer.py +++ b/package/ClayCode/siminp/writer.py @@ -32,7 +32,6 @@ from ClayCode.core.classes import ( Dir, File, - FileFactory, ForceField, GROFile, MDPFile, @@ -45,22 +44,20 @@ set_mdp_freeze_groups, set_mdp_parameter, ) -from ClayCode.core.consts import exec_date, exec_time +from ClayCode.core.consts import ( + FF, + MDP, + MDP_DEFAULTS, + USER_MDP, + exec_date, + exec_time, +) from ClayCode.core.lib import add_resnum, generate_restraints, select_clay from ClayCode.core.utils import ( get_file_or_str, get_search_str, property_exists_checker, - substitute_kwds, ) -from ClayCode.data.consts import ( - CLAYFF_AT_CHARGES, - FF, - MDP, - MDP_DEFAULTS, - USER_MDP, -) -from ClayCode.siminp.consts import DSPACE_RUN_SCRIPT, REMOVE_WATERS_SCRIPT from ClayCode.siminp.sitypes import ( DefaultGMXRunType, GMXRunType, @@ -104,25 +101,19 @@ def __init__( run_id: int, name: str, igro: Optional[PathOrStr] = None, - icpt: Optional[PathOrStr] = None, itop: Optional[PathOrStr] = None, deffnm: Optional[str] = None, odir: Optional[PathOrStr] = None, - run_dir: Optional[PathOrStr] = None, **kwargs, ): self._top = itop self._gro = None - self._cpt = icpt if run_id == 1 and igro is None: raise ValueError(f"First run requires GRO file specification") elif igro is not None: self.gro = igro if itop is None: self.top = self.gro.top - if icpt is None: - self.cpt = self.gro.with_suffix(".cpt") - self._options = self.__class__._options self._mdp = None self.deffnm = deffnm self._name = name @@ -133,49 +124,6 @@ def __init__( if deffnm is None: self.deffnm = name self.outname = self.odir / self.deffnm - if run_dir is None: - self._run_dir = self.odir - else: - self.run_path = Dir(run_dir) - - def process_inp_files(self, file: Union[GROFile, TOPFile, None]): - if isinstance(file, str): - file = FileFactory(file) - if file is not None: - if not file.is_relative_to(self.odir): - new_file = self.odir.parent / file.name - shutil.copy2(file, new_file) - file = new_file - return file - - def get_run_path(self, filename: PathOrStr): - if self.run_path != self.odir: - filename = Path(filename) - rel_filename = filename - for out_part in self.odir.parents: - try: - rel_filename = filename.relative_to(out_part) - except ValueError: - pass - else: - break - if rel_filename == filename: - rel_filename = filename.name - out_part = self.odir - relpath = list(out_part.parts)[-1] - new_rdir = [] - for rd in self.run_path.parts[1:]: - if rd not in out_part.parts: - new_rdir.append(rd) - else: - relpath = Path(*out_part.parts[out_part.parts.index(rd) :]) - break - if len(new_rdir) != 0: - new_rdir.insert(0, "/") - new_rdir = Path(*new_rdir, relpath) - return new_rdir / rel_filename - else: - return filename @property def gro(self): @@ -187,35 +135,9 @@ def gro(self, gro: GROFile): add_resnum(crdin=gro, crdout=gro) except FileNotFoundError: pass - else: + finally: self._gro = GROFile(gro) - @property - def cpt(self): - return self._cpt - - @cpt.setter - def cpt(self, cpt: Union[PathOrStr, None]): - try: - self._cpt = File(cpt, check=False) - except TypeError: - self._cpt = None - - @property - def run_path(self): - # if self._run_dir.name not in [self.odir.parent.name, self.odir.name]: - return self._run_dir - # else: - # self.run_path = self._run_dir - # return self._run_dir - - @run_path.setter - def run_path(self, run_dir): - run_dir = Dir(run_dir) - # while run_dir.name in [self.odir.parent.name, self.odir.name]: - # run_dir = run_dir.parent - self._run_dir = run_dir - @property def top(self): return self._top @@ -249,7 +171,7 @@ def mdp(self, mdp: MDPFile): def get_run_command(self, gmx_alias="gmx"): if self.cpt is not None: - cpt_str_1 = f" -t {self.get_run_path(self.cpt)}" + cpt_str_1 = f" -t {self.cpt}" # cpt_str_2 = f" -cpi {self.cpt}" else: cpt_str_1 = "" @@ -260,8 +182,8 @@ def get_run_command(self, gmx_alias="gmx"): restraints_str = "" return ( f"\n# {self.run_id}: {self._name}:\n" - f'{gmx_alias} grompp -f {self.get_run_path(self.mdp)} -c {self.get_run_path(self.gro)} -p {self.get_run_path(self.top)} -o {self.get_run_path(self.outname.with_suffix(".tpr"))}{cpt_str_1}{restraints_str}\n' - f"{gmx_alias} mdrun -s {self.get_run_path(self.outname.with_suffix('.tpr'))} -v -deffnm {self.get_run_path(self.outname)}{cpt_str_2}\n" + f'{gmx_alias} grompp -f {self.mdp} -c {self.gro} -p {self.top} -o {self.outname.with_suffix(".tpr")}{cpt_str_1}{restraints_str}\n' + f"{gmx_alias} mdrun -s {self.outname.with_suffix('.tpr')} -v -deffnm {self.outname}{cpt_str_2}\n" ) def add_nsteps(self): @@ -341,8 +263,8 @@ def _run_id_str(self): def copy_inputfiles(self): for filetype in ["gro", "top"]: file = getattr(self, filetype) - shutil.copy2(file, self.odir) - setattr(self, filetype, self.odir / file.name) + shutil.copy(file, self.odir) + setattr(self, filetype, self.odir / file) class _GMXRunType(ABC): @@ -504,17 +426,15 @@ def __init__( itop=None, deffnm=None, odir=None, - run_dir: Optional[PathOrStr] = None, **kwargs, ): super().__init__( - run_id=run_id, name=name, + run_id=run_id, igro=igro, itop=itop, deffnm=deffnm, odir=odir, - run_dir=run_dir, ) add_kwargs(self, **kwargs) @@ -531,17 +451,15 @@ def __init__( itop=None, deffnm=None, odir=None, - run_dir: Optional[PathOrStr] = None, **kwargs, ): super().__init__( - run_id=run_id, name=name, + run_id=run_id, igro=igro, itop=itop, deffnm=deffnm, odir=odir, - run_dir=run_dir, ) add_kwargs(self, **kwargs) @@ -578,17 +496,15 @@ def __init__( itop=None, deffnm=None, odir=None, - run_dir: Optional[PathOrStr] = None, **kwargs, ): super().__init__( - run_id=run_id, name=name, + run_id=run_id, igro=igro, itop=itop, deffnm=deffnm, odir=odir, - run_dir=run_dir, ) add_kwargs(self, **kwargs) @@ -605,17 +521,15 @@ def __init__( itop=None, deffnm=None, odir=None, - run_dir: Optional[PathOrStr] = None, **kwargs, ): super().__init__( - run_id=run_id, name=name, + run_id=run_id, igro=igro, itop=itop, deffnm=deffnm, odir=odir, - run_dir=run_dir, ) add_kwargs(self, **kwargs) @@ -632,23 +546,21 @@ def __init__( itop=None, deffnm=None, odir=None, - run_dir: Optional[PathOrStr] = None, **kwargs, ): super().__init__( - run_id=run_id, name=name, + run_id=run_id, igro=igro, itop=itop, deffnm=deffnm, odir=odir, - run_dir=run_dir, ) add_kwargs(self, **kwargs) class DSpaceRun(GMXRun): - _options = ["d_space", "nsteps", "sheet_wat", "uc_wat"] + _options = ["d_space", "nsteps", "sheet_wat", "uc_wat", "percent_wat"] _default_mdp_key = "D-SPACE" def __init__( @@ -659,17 +571,15 @@ def __init__( itop=None, deffnm=None, odir=None, - run_dir: Optional[PathOrStr] = None, **kwargs, ): super().__init__( - run_id=run_id, name=name, + run_id=run_id, igro=igro, itop=itop, deffnm=deffnm, odir=odir, - run_dir=run_dir, ) add_kwargs(self, n_args=3, **kwargs) @@ -699,64 +609,6 @@ def process_mdp(self, gro: GROFile, **kwargs): self.process_kwargs(gro) self.add_nsteps() - @property - def odir(self): - return self._odir - - @odir.setter - def odir(self, odir): - if odir is not None: - self._odir = Dir(odir) - - def get_run_command(self, gmx_alias="gmx", max_run=10): - shutil.copy2(REMOVE_WATERS_SCRIPT, self.odir) - shutil.copy2(CLAYFF_AT_CHARGES, self.odir) - remove_waters_script = self.get_run_path( - self.odir / REMOVE_WATERS_SCRIPT.name - ) - at_charges_file = self.get_run_path(self.odir / CLAYFF_AT_CHARGES.name) - with open(DSPACE_RUN_SCRIPT, "r") as dspace_run_file: - dspace_run_string = dspace_run_file.read() - dspace_run_string = substitute_kwds( - dspace_run_string, - { - "INGRO": self.get_run_path(self.gro), - "OUTGRO": self.get_run_path(self.odir / self.gro.name), - "INTOP": self.get_run_path(self.top), - "ODIR": self.run_path, - "TARGETSPACING": self.d_space, - "REMOVEWATERS": self.sheet_n_wat, - "GMX": gmx_alias, - "MDP": self.get_run_path(self.mdp), - "DSPACESCRIPT": self.get_run_path(remove_waters_script), - "MAXRUN": max_run, - "YAMLFILE": self.get_run_path(at_charges_file), - }, - flags=re.MULTILINE | re.DOTALL, - ) - return dspace_run_string - - @property - def sheet_n_wat(self) -> int: - if hasattr(self, "sheet_wat"): - return int(np.rint(self.sheet_wat)) - elif hasattr(self, "uc_wat"): - u = add_resnum(crdin=self.gro, crdout=self.gro) - clay = select_clay(u) - n_ucs = 0 - res_id = clay[0].resid - 1 - for residue in clay.residues: - if res_id == residue.resid - 1: - n_ucs += 1 - res_id = residue.resid - else: - break - return int(np.rint(n_ucs * self.uc_wat)) - # elif hasattr(self, "percent_wat"): - # return np.rint(self.percent_wat * self.gro.n_atoms / 100) - else: - raise ValueError(f"No water removal option specified") - class GMXRunFactory: _run_types = ( @@ -955,7 +807,6 @@ def add_run( odir=None, deffnm=None, itop=None, - run_dir=None, **kwargs, ): """Add a run to the run sequence. @@ -976,7 +827,6 @@ def add_run( deffnm=deffnm, odir=odir, run_id=run_id, - run_dir=run_dir, **kwargs, ) while len(self._runs) < run_id: @@ -985,19 +835,16 @@ def add_run( def write_runs( self, - odir: PathOrStr, - run_dir: Optional[PathOrStr] = None, + odir: Union[Dir, str], run_script_name=None, run_script_template=None, **kwargs, ): """Write the run script for the run sequence. - :param run_dir: Run directory :param odir: Output directory :param run_script_name: Name of the run script :param run_script_template: Template for the run script """ - prev_em = True odir = Dir(odir) init_path(odir) if run_script_name is None: @@ -1007,127 +854,53 @@ def write_runs( scriptfile.write("#!/bin/bash\n") else: shutil.copy2(run_script_template, odir / run_script_name) - # if self._runs[0].cpt is not None: - # prev_em = False - # init_data_copied = False + init_data_copied = False with open(odir / run_script_name, "a") as scriptfile: - for run_id, run in enumerate(self._runs): + for run in self._runs: run.odir = odir init_path(run.odir) - # get input gro, top, cpt files - if run_id == 0: - try: - cpt = run.gro.with_suffix(".cpt") - cpt = run.process_inp_files(cpt) - except AttributeError: - cpt = None - except FileNotFoundError: - cpt = None - finally: - run.cpt = cpt - run.gro = init_gro = run.process_inp_files(run.gro) - run.top = init_top = run.process_inp_files(run.top) + if not init_data_copied: + run.copy_inputfiles() + run.cpt = None + init_top = run.top + init_gro = run.gro else: - run.gro = prev_gro - new_top = run.odir / prev_top.name + new_top = run.odir / init_top.name shutil.copy2(init_top, new_top) run.top = new_top run.cpt = prev_cpt + run.gro = init_gro if run.__class__.__name__ == "DSpaceRun": run_name = f"{run.name}_NpT" - run.cpt = None else: run_name = run.name run.mdp: MDPFile = self.write_mdp_options( run_name, outpath=run.odir ) run.process_mdp(gro=init_gro) - if ( - not re.fullmatch( - f"([A-Za-z0-9\-_]*_)*EM(_[A-Za-z0-9\-_]*)*", run.name - ) - and not run.__class__.__name__ == "DSpaceRun" + if init_data_copied: + run.gro = prev_outname.with_suffix(".gro") + else: + init_data_copied = True + prev_cpt = None + if re.fullmatch( + f"([A-Za-z0-9\-_]*_)*EM(_[A-Za-z0-9\-_]*)*", run.name ): - if run.cpt is None: + pass + else: + prev_cpt = run.outname.with_suffix(".cpt") + if prev_em: run.mdp.add({"gen-vel": "yes"}, replace=True) else: + # prev_cpt = self.outname.with_suffix(".cpt") run.mdp.add({"gen-vel": "no"}, replace=True) - prev_cpt = run.outname.with_suffix(".cpt") - elif run.__class__.__name__ == "DSpaceRun": - run.mdp.add({"gen-vel": "no"}, replace=True) - run.cpt = None - prev_cpt = None - else: - prev_cpt = None run.mdp.write_prms(run.mdp.string, all=True) scriptfile.write(run.get_run_command(self._gmx_alias)) - prev_gro = run.gro - prev_top = run.top - logger.finfo( - f"Wrote runscript to {str(odir / run_script_name)}", - initial_linebreak=True, - ) - - # - # - # # relpath = run.odir.parts - # # new_rdir = [] - # # for rd in run_dir.parts: - # # if rd not in run.odir.parts: - # # new_rdir.append() - # # relpath.remove(rd) - # # new_rdir = Path(*new_rdir) - # # relpath = Path(*relpath) - # # run.run_path = new_rdir - # # run.relpath = relpath - # if run_id == 0: - # init_gro = run.gro - # init_top = run.top - # - # - # - # if prev_em: #not init_data_copied: - # # run.copy_inputfiles() - # # run.cpt = None - # init_top = run.top - # init_gro = run.gro - # else: - # new_top = run.odir / init_top.name - # shutil.copy2(init_top, new_top) - # run.top = new_top - # run.cpt = prev_cpt - # run.gro = init_gro - # if run.__class__.__name__ == "DSpaceRun": - # run_name = f"{run.name}_NpT" - # else: - # run_name = run.name - # run.mdp: MDPFile = self.write_mdp_options( - # run_name, outpath=run.odir - # ) - # run.process_mdp(gro=init_gro) - # if init_data_copied: - # run.gro = prev_outname.with_suffix(".gro") - # else: - # init_data_copied = True - # prev_cpt = None - # if re.fullmatch( - # f"([A-Za-z0-9\-_]*_)*EM(_[A-Za-z0-9\-_]*)*", run.name - # ) or run.cpt is None: - # pass - # else: - # prev_cpt = run.outname.with_suffix(".cpt") - # if prev_em: - # run.mdp.add({"gen-vel": "yes"}, replace=True) - # else: - # # prev_cpt = self.outname.with_suffix(".cpt") - # run.mdp.add({"gen-vel": "no"}, replace=True) - # run.mdp.write_prms(run.mdp.string, all=True) - # scriptfile.write(run.get_run_command(self._gmx_alias)) - # prev_outname = run.outname - # prev_em = re.fullmatch( - # f"([A-Za-z0-9\-_]*_)*EM(_[A-Za-z0-9\-_]*)*", run.name - # ) - # print("done") + prev_outname = run.outname + prev_em = re.fullmatch( + f"([A-Za-z0-9\-_]*_)*EM(_[A-Za-z0-9\-_]*)*", run.name + ) + print("done") def write_mdp_options(self, run_name: str, outpath: Dir) -> MDPFile: """Write the MDP options for the given run. diff --git a/package/tests/ClayCodeTests/__init__.py b/package/tests/ClayCodeTests/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/package/tests/ClayCodeTests/builder/__init__.py b/package/tests/ClayCodeTests/builder/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/package/tests/ClayCodeTests/builder/data/exp_tests.csv b/package/tests/ClayCodeTests/builder/data/exp_tests.csv deleted file mode 100755 index 91b6506f..00000000 --- a/package/tests/ClayCodeTests/builder/data/exp_tests.csv +++ /dev/null @@ -1,16 +0,0 @@ -sheet,element,NAu-1-fe,NAu-2-fe,NG-1,SWa-1,LDH31,IMt-1,SWy-1,KGa-1 -T,Si,6.98,7.55,7.08,7.09,0,6.77,7.98,3.83 -T,Al,0.95,0.16,0.92,0.91,0,1.23,0.02,0.17 -T,Fe,0.07,0.29,0,0,0,0,0,0 -O,Fe,3.61,3.54,3.75,3.08,0,0.82,0.41,0.02 -O,Al,0.36,0.34,0.17,0.61,1,2.69,3.01,3.86 -O,Mg,0.04,0.04,0.08,0.24,3,0.43,0.57,0 -I,Ca,1,1,1,1,0,0,,0.01 -I,Na,0,0,0,0,0,0,1,0.01 -I,Mg,0,0,0,0,0,0,,0.02 -I,K,0,0,0,0,0,1,,0.01 -I,Cl,0,0,0,0,1,0,,0 -C,T,-1.02,-0.45,-0.92,-0.91,0,-1.23,-0.02,-0.17 -C,O,-0.03,-0.27,-0.08,-0.24,1,-0.44,-0.58,0.11 -C,tot,-1.05,-0.72,-0.99,1,-1.68,-0.58,,-0.06 -O,Ti,,,,,,,,0.11 diff --git a/package/tests/ClayCodeTests/builder/test_builder.py b/package/tests/ClayCodeTests/builder/test_builder.py deleted file mode 100644 index a228188e..00000000 --- a/package/tests/ClayCodeTests/builder/test_builder.py +++ /dev/null @@ -1,33 +0,0 @@ -from pathlib import Path - -import pytest -from ClayCode import YAMLFile -from ClayCode.__main__ import run, run_builder -from ClayCode.core.parsing import ArgsFactory, BuildArgs, parser - - -@pytest.fixture() -def BuildPrms(filename): - args = ArgsFactory() - parse_args = parser.parse_args( - ["builder", "-f", str(Path(__file__).parent / f"data/{filename}")] - ) - args = args.init_subclass(parse_args) - return args - # return '-f', root / f'data/{filename}' - # return {'yaml_file': (root / f'data/{filename}').resolve()} - # file = YAMLFile(root / f'data/{filename}').resolve() - # print(file) - # return BuildArgs({'yaml_file': file}) - - -@pytest.mark.parametrize( - ("filename", "name"), - [("input_SWy-1.yaml", "SWy-1"), ("input_SWa-1.yaml", "SWa-1")], -) -def test_builder(filename, name, BuildPrms): - assert ( - type(BuildPrms) == BuildArgs - ), f"Unexpected type: {type(BuildPrms)}, expected: {BuildArgs}" - complete = run_builder(BuildPrms) - assert complete == 0, f"Unexpected return value: {complete}, expected: 0" diff --git a/package/tests/ClayCodeTests/datafiles.py b/package/tests/ClayCodeTests/datafiles.py deleted file mode 100644 index e69de29b..00000000 diff --git a/package/tests/ClayCodeTests/builder/data/exp_non.csv b/package/tests/builder/data/exp_non.csv similarity index 100% rename from package/tests/ClayCodeTests/builder/data/exp_non.csv rename to package/tests/builder/data/exp_non.csv diff --git a/package/tests/ClayCodeTests/builder/data/input_IMt-1.yaml b/package/tests/builder/data/input_IMt-1.yaml similarity index 100% rename from package/tests/ClayCodeTests/builder/data/input_IMt-1.yaml rename to package/tests/builder/data/input_IMt-1.yaml diff --git a/package/tests/ClayCodeTests/builder/data/input_KGa-1.yaml b/package/tests/builder/data/input_KGa-1.yaml similarity index 100% rename from package/tests/ClayCodeTests/builder/data/input_KGa-1.yaml rename to package/tests/builder/data/input_KGa-1.yaml diff --git a/package/tests/ClayCodeTests/builder/data/input_NAu-1-fe.yaml b/package/tests/builder/data/input_NAu-1-fe.yaml similarity index 100% rename from package/tests/ClayCodeTests/builder/data/input_NAu-1-fe.yaml rename to package/tests/builder/data/input_NAu-1-fe.yaml diff --git a/package/tests/ClayCodeTests/builder/data/input_SWa-1.yaml b/package/tests/builder/data/input_SWa-1.yaml similarity index 100% rename from package/tests/ClayCodeTests/builder/data/input_SWa-1.yaml rename to package/tests/builder/data/input_SWa-1.yaml diff --git a/package/tests/ClayCodeTests/builder/data/input_SWy-1.yaml b/package/tests/builder/data/input_SWy-1.yaml similarity index 100% rename from package/tests/ClayCodeTests/builder/data/input_SWy-1.yaml rename to package/tests/builder/data/input_SWy-1.yaml diff --git a/package/tests/ClayCodeTests/builder/data/mdp_parameters.yaml b/package/tests/builder/data/mdp_parameters.yaml similarity index 100% rename from package/tests/ClayCodeTests/builder/data/mdp_parameters.yaml rename to package/tests/builder/data/mdp_parameters.yaml diff --git a/package/tests/ClayCodeTests/builder/x_test_assembly.py b/package/tests/builder/test_assembly.py similarity index 100% rename from package/tests/ClayCodeTests/builder/x_test_assembly.py rename to package/tests/builder/test_assembly.py diff --git a/package/tests/ClayCodeTests/builder/x_test_lib.py b/package/tests/builder/test_lib.py similarity index 100% rename from package/tests/ClayCodeTests/builder/x_test_lib.py rename to package/tests/builder/test_lib.py diff --git a/pyproject.toml b/pyproject.toml index 1e670a52..76b4b3a5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,12 +16,10 @@ dependencies = ['matplotlib>=3.6.2', 'parmed>=4.1', 'nocasedict', 'zarr~=2.16', - 'dask~=2023.10', + 'dask~=2023.6', 'caseless-dictionary>=1', 'importlib_resources>=6.0', 'numba>=0.57', - 'pytest', - "nglview>=3.0", ] classifiers = [ "Programming Language :: Python :: 3", @@ -34,21 +32,23 @@ ClayCode = "ClayCode:__main__.run" [tool.setuptools.packages.find] namespaces = true -where=['package', 'tests'] +where=['package'] [tool.setuptools] include-package-data = true [tool.setuptools.package-data] -"ClayCode.data" = ['*/FF/*.ff/*.itp', - '*/FF/*.itp', '*/MDP/*.mdp', '*/UCS/*/*.itp', '*/UCS/*/*.gro', - '*/UCS/*/*.top', '*/CLAYS/*/*/*/*.gro', '*/CLAYS/*/*/*/*.top', - '*/UCS/*.csv', '*/UCS/*.yaml'] +"ClayCode.data" = ['AA/*/*.gro', 'AA/*/*.itp', 'FF/*.ff/*.itp', + 'FF/*.itp', 'MDP/*.mdp', 'UCS/*/*.itp', 'UCS/*/*.itp', + 'UCS/*/*.itp', 'CLAYS/*/*/*/*.gro', 'CLAYS/*/*/*/*.top', + 'UCS/*.csv', 'UCS/*.yaml'] "ClayCode.builder.config" = ['defaults.yaml'] -"ClayCodeTests.builder" = ['data/*.yaml', 'data/*.csv'] +"ClayCode.builder.tests" = ['data/*.yaml', 'data/*.csv'] +"ClayCode.data.user" = ['FF/*.ff/*.itp', + 'FF/*.itp', 'MDP/*.mdp', 'UCS/*/*.itp', 'UCS/*/*.itp', + 'UCS/*/*.itp', 'CLAYS/*/*/*/*.gro', 'CLAYS/*/*/*/*.top', + 'UCS/*.csv', 'UCS/*.yaml'] "ClayCode.siminp.config" = ["defaults.yaml"] -"ClayCode.siminp.scripts" = ["*.sh"] -"ClayCode.addmols.config" = ["defaults.yaml", "addtypes.yaml"] [project.urls] "Homepage" = "https://github.com/Erastova-group/ClayCode.git" @@ -73,17 +73,4 @@ exclude = ''' | dist )/ ''' -[project.optional-dependencies] -test = [ -"pytest>=6.0", -"pytest-xdist>=2.5", -"pytest-cov>=3.0", -] - -[tool.pytest.ini_options] -minversion = "6.0" -testpaths = [ -"ClayCodeTests", -] -python_files = ["test_*.py", "*_test.py", "test.py"] diff --git a/setup.sh b/setup.sh index 096c50a0..20f96f34 100644 --- a/setup.sh +++ b/setup.sh @@ -1,32 +1,34 @@ #!/bin/bash -# check_env_exists() { +#check_env_exists() { # env_check=$(conda search --envs -p ${env_path} --json) -# } +#} # -# path=$(pwd -P) -# env_path=${path}/setup/ClayCode-env -# python_version=$(sed -n -E 's/(requires-python = )("[><~]?=)([0-9.]+)"/\3/p' pyproject.toml) +#path=$(pwd -P) +#env_path=${path}/setup/ClayCode-env +#python_version=$(sed -n -E 's/(requires-python = )("[><~]?=)([0-9.]+)"/\3/p' pyproject.toml) # -# check_env_exists -# if [[ $1 == '--clean' ]] -# then +#check_env_exists +#if [[ $1 == '--clean' ]] +#then # echo "$1: Preparing for new environment setup" # conda env remove -p setup/claycode-conda-env -# fi +#fi # -# check_env_exists -# if [[ ${env_check} == [] ]] -# then +#check_env_exists +#if [[ ${env_check} == [] ]] +#then # echo "Creating new python ${python_version} environment in '${env_path}'" # conda create -p ${env_path} python=${python_version} -# fi +#fi # -# conda shell.bash activate ${env_path} 1> /dev/null +#conda shell.bash activate ${env_path} 1> /dev/null # -# echo "Installing ClayCode in '${env_path}' environment" -# pip install . 1> /dev/null +#echo "Installing ClayCode in '${env_path}' environment" +#pip install . 1> /dev/null # -# echo "Done!" +#echo "Done!" # -# ClayCode +#ClayCode + +