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所藏的CPC程序库（1969-2018年）。

摘要
本文提出了一种针对LAMMPS的修补代码，以实现聚乙烯醇（PVA）的粗粒度（CG）模型。LAMMPS是由桑迪亚国家实验室开发的一款强大的分子动力学（MD）模拟器。本修补代码实现了PVA的表格化角势以及Lennard-Jones-9-6（LJ96）风格的相互作用。得益于LAMMPS卓越的并行效率，本修补代码适用于大规模模拟。

此CG-PVA代码用于研究聚合物结晶，其中...

程序名称：lammps-cgpva
目录编号：AEDE_v1_0

问题性质
为LAMMPS代码实现特殊表格化角势和Lennard-Jones-9-6风格相互作用的粗粒度聚合物模型。

Mendeley Data CPC库中存储的此程序版本
AEDE_v1_0；lammps-cgpva；10.1016/j.cpc.2009.01.028