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

Published: 1 August 2009| Version 1 | DOI: 10.17632/w6ct8yrn2z.1
Chuanfu Luo, Jens-Uwe Sommer


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



Surface Science, Condensed Matter Physics, Computational Physics