Chiral Tetramer Molecular Model

Petsev, Nikolai D.; Stillinger, Frank H.; Debenedetti, Pablo G.
Issue date: 3 August 2021
Cite as:
Petsev, Nikolai D., Stillinger, Frank H., & Debenedetti, Pablo G. (2021). Chiral Tetramer Molecular Model [Data set]. Princeton University. https://doi.org/10.34770/ybs9-5t93
@electronic{petsev_nikolai_d_2021,
  author      = {Petsev, Nikolai D. and
                Stillinger, Frank H. and
                Debenedetti, Pablo G.},
  title       = {{Chiral Tetramer Molecular Model}},
  publisher   = {{Princeton University}},
  year        = 2021,
  url         = {https://doi.org/10.34770/ybs9-5t93}
}
Abstract:

Source code for our energy-conserving reformulation of the 4-site molecular model for chiral phenomena originally introduced by Latinwo et al. [F. Latinwo, F. H. Stillinger, and P. G. Debenedetti, Molecular Model for Chirality Phenomena, J. Chem. Phys. 145, 154503 (2016)]. The reformulation includes an additional 8-body force that arises from an explicit configuration-dependent term in the potential energy function, resulting in a coarse-grained energy-conserving force field for molecular dynamics simulations of chirality phenomena. In this model, the coarse-grained interaction energy between two tetramers depends on their respective chiralities, and is controlled by a parameter λ, where favors local configurations involving tetramers of opposite chirality, and gives energetic preference to configurations involving tetramers of the same chirality. The source code is for use with the LAMMPS simulation package.

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Description:

This software uses the LAMMPS - Large-Scale Atomic/Molecular Massively Parallel Simulator package by Steve Plimpton, Copyright (2003) Sandia Corporation, https://www.lammps.org. The source code for the chiral tetramer molecular model is derived from the LAMMPS source code.

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# Filename Description Filesize
1 LAMMPSChiralTetramerMolecularModel.rar 313 KB
2 README_LAMMPSChiralTetramerMolecularModel.txt README updated with DOI 9.65 KB