LAMMPS Implementation of the anisotropic coarse-grained model for conjugated polymers. Corresponds to a minimal version of the model used in the follow papers (please cite Cohen paper for model usage):
Friday, D.M.; Jackson, N.E. “Electron and Ion Transport in Semi-Dilute Conjugated Polyelectrolytes: View from a Coarse-Grained Tight-Binding Model” Mol. Syst. Des. Eng., 2023, 8, 743-755.
Friday, D.M.; Jackson, N.E. “Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes” Macromolecules, 2022, 55, 5, 1866-1877.
Cohen, A.; Jackson, N.E.; de Pablo, J.J. “Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies” Macromolecules, 2021, 54, 8, 3780-3789.