Coding coarse grained polymer model for LAMMPS and its application to polymer crystallization

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present a patch code for LAMMPS to implement a coarse grained (CG) model of poly(vinyl alcohol) (PVA). LAMMPS is a powerful molecular dynamics (MD) simulator developed at Sandia National Laboratories. Our patch code implements tabulated angular potential and Lennard-Jones-9-6 (LJ96) style interaction for PVA. Benefited from the excellent parallel efficiency of LAMMPS, our patch code is suitable for large-scale simulations. This CG-PVA code is used to study polymer crystallization, which i... Title of program: lammps-cgpva Catalogue Id: AEDE_v1_0 Nature of problem Implementing special tabular angle potentials and Lennard-Jones-9-6 style interactions of a coarse grained polymer model for LAMMPS code. Versions of this program held in the CPC repository in Mendeley Data AEDE_v1_0; lammps-cgpva; 10.1016/j.cpc.2009.01.028本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）。 摘要：我们开发了一款适配LAMMPS的补丁代码，用于实现聚乙烯醇（poly(vinyl alcohol), PVA）的粗粒化（coarse grained, CG）模型。LAMMPS是桑迪亚国家实验室开发的高性能分子动力学（molecular dynamics, MD）模拟器。本补丁代码实现了针对PVA的制表角度势场与Lennard-Jones-9-6（LJ96）型相互作用。依托LAMMPS出色的并行计算效率，本补丁代码可适用于大规模模拟任务。本CG-PVA代码被用于研究聚合物结晶过程，该代码…… 程序名称：lammps-cgpva 目录编号：AEDE_v1_0 问题类型：为LAMMPS代码实现粗粒化聚合物模型的专用制表角度势场与Lennard-Jones-9-6型相互作用。 本程序在Mendeley数据的CPC库中的存档版本：AEDE_v1_0; lammps-cgpva; 10.1016/j.cpc.2009.01.028