Chiral Tetramer Molecular Model
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下载链接：
https://datacommons.princeton.edu/discovery/doi/10.34770/ybs9-5t93
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资源简介：
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.
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.
提供机构：
Princeton University
创建时间：
2021-08-03
