Volume 24, Issue 3
COMPUTATIONAL SOFTWARE: Polymer Chain Generation for Coarse-Grained Models Using Radical-Like Polymerization

Morgane Mahaud ,  Zengqiang Zhai ,  Michel Perez ,  Olivier Lame ,  Claudio Fusco ,  Laurent Chazeau ,  Ali Makke ,  Gregory Marque and Julien Morthomas

10.4208/cicp.OA-2017-0146

Commun. Comput. Phys., 24 (2018), pp. 885-898.

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  • 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.

  • History

Published online: 2018-05

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