Computational Software: Polymer Chain Generation for Coarse-Grained Models Using Radical-Like Polymerization
Year: 2018
Author: Morgane Mahaud, Zengqiang Zhai, Michel Perez, Olivier Lame, Claudio Fusco, Laurent Chazeau, Ali Makke, Grégory Marque, Julien Morthomas
Communications in Computational Physics, Vol. 24 (2018), Iss. 3 : pp. 885–898
Abstract
This paper presents major improvements in the efficiency of the so-called Radical-Like Polymerization (RLP) algorithm proposed in "Polymer chain generation for coarse-grained models using radical-like polymerization" [J. Chem. Phys. 128(2008)]. Three enhancements are detailed in this paper: (1) the capture radius of a radical is enlarged to increase the probability of finding a neighboring monomer; (2) between each growth step, equilibration is now performed with increasing the relaxation time depending on the actual chain size; (3) the RLP algorithm is now fully parallelized and proposed as a "fix" within the "Lammps" molecular dynamics simulation suite.
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.OA-2017-0146
Communications in Computational Physics, Vol. 24 (2018), Iss. 3 : pp. 885–898
Published online: 2018-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 14
Keywords: Molecular dynamics (MD) coarse grained polymer model LAMMPS polymer parallel computing.