Update 2.70 to "GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids"

被引：8
|
作者：
Nejahi, Younes [1 ]
Barhaghi, Mohammad Soroush [2 ]
Schwing, Gregory [1 ]
Schwiebert, Loren [1 ]
Potoff, Jeffrey [2 ]
机构：
[1] Wayne State Univ, Dept Comp Sci, Detroit, MI 48202 USA
[2] Wayne State Univ, Dept Chem Engn & Mat Sci, Detroit, MI 48202 USA
来源：
SOFTWAREX | 2021年 / 13卷
基金：
美国国家科学基金会;
关键词：
Multi-particle; Exp-6; potential; Alchemical free energy; Cyclic molecules; Crankshaft move; Molecular Exchange Monte Carlo; UNITED-ATOM DESCRIPTION; TRANSFERABLE POTENTIALS; MOLECULES; IMPLEMENTATION; ALKANES; CHAIN;
D O I：
10.1016/j.softx.2020.100627
中图分类号：
TP31 [计算机软件];
学科分类号：
081202 ; 0835 ;
摘要：
Major updates in version 2.70 of GOMC include new Monte Carlo moves to enhance the sampling of phase space, such as Molecular Exchange Monte Carlo (MEMC), configurational-bias for molecules that contain rings, the crankshaft move, and a force/torque-biased multi-particle move. Support for force fields governed by exp-6 potentials, and free energy calculations using thermodynamic integration or free energy perturbation has been added. The GPU performance of the multi-particle move has been improved significantly from version 2.50, and memory usage has been reduced significantly. (C) 2020 The Author(s). Published by Elsevier B.V.
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页数：4
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