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AM1SP2+par
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parg42: Gas-phase optimization
The principal solvent is
NONE
QM method, charge calc & scale, solute charges:
AM1SCM1A 1.00 2 2 2
The solute format is
ZMAT
Origin of the initial solvent coordinates is
NONE
Cap atom, radius and force constant:
0 0.0000 0.0000
Optimizer, ftol, simulated annealing parameters:
BFGS 0.000100NEWZM 0 0 0.0000 0.0000
Conformational search parameters:
0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Parameters for normal mode calculation:
0 0 0 0.0000 0.0000
NMOL, IBOX and BOXCUT for principal solvent:
0 0 0.00
Second solvent and number of molecules:
NONE 0
Center atoms of solute1 & 2 and custom solvent, and ICUTAS array:
0 0 0 0 0 0 0 0
Atoms solute1 & 2 are rotated about:
0 0
Cutoff method (ICUT) and ICUTAT array:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
IRECNT, INDSOL, IZLONG, MAXOVL, NOXX and NOSS:
0 1 0 0 0 0
No. of solvent-solvent and solute-solvent rdfs:
0 0
First atoms for solvent-solvent rdfs:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Second atoms for solvent-solvent rdfs:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
First atoms for solute-solvent rdfs:
0 0 0 0 0 0 0 0 0 0 0 0
Second atoms for solute-solvent rdfs:
0 0 0 0 0 0 0 0 0 0 0 0
Minimum and increment for rdfs:
0.0000 0.0000
Min & inc for solvent-solvent pair dist.:
0.0000 0.0000
Min & inc for solvent-solvent energy dist.:
0.0000 0.0000
Min & inc for solute-solvent pair dist.:
0.0000 0.0000
Min & inc for solute-solvent energy dist.:
0.0000 0.0000
Frequency of volume & solute moves, and MAXVAR:
0 0 0
Freq. of coordinate output, NBUSE, NOCUT, NOSMTH:
0 0 0 0
Range for volume moves, and WKC:
0.0000 0.0000
Ranges for solvent translations & rotations, & radius for SASA:
0.0000 0.0000 0.0000
Ranges for solute1 translations and rotations:
0.0000 0.0000
Ranges for solute2 translations and rotations:
0.0000 0.0000
For local heating, solute number and temperature:
0 0.0000
Solvent-solvent, solute-solvent, NB cutoffs:
0.0000 0.0000 100.0000
Temperature, pressure, & torsion cutoff:
0.0000 0.0000 0.0000
Diel. constant, 1-4 Coulomb & LJ scale factors, e(Rxn Field):
1.0000 2.0000 2.0000 1.0000
Format for plt files, & solute for E components:
PDB 1