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 - <p style="text-align: justify;">This paper presents major improvements in the efficiency of the so-called
Radical-Like Polymerization (RLP) algorithm proposed in &quot;Polymer chain generation
for coarse-grained models using radical-like polymerization&quot; [J. Chem. Phys. <strong>128</strong>(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 &quot;fix&quot; within the &quot;Lammps&quot; molecular dynamics simulation
suite.</p>