TY - JOUR T1 - Computational Software: Polymer Chain Generation for Coarse-Grained Models Using Radical-Like Polymerization AU - Mahaud , Morgane AU - Zhai , Zengqiang AU - Perez , Michel AU - Lame , Olivier AU - Fusco , Claudio AU - Chazeau , Laurent AU - Makke , Ali AU - Marque , Grégory AU - Morthomas , Julien JO - Communications in Computational Physics VL - 3 SP - 885 EP - 898 PY - 2018 DA - 2018/05 SN - 24 DO - http://doi.org/10.4208/cicp.OA-2017-0146 UR - https://global-sci.org/intro/article_detail/cicp/12285.html KW - Molecular dynamics (MD), coarse grained polymer model, LAMMPS, polymer, parallel computing. AB -

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.