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.

引用

页数：4

共 6 条

[1] GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids
Nejahi, Younes
Barhaghi, Mohammad Soroush
Mick, Jason
Jackman, Brock
Rushaidat, Kamel
Li, Yuanzhe
Schwiebert, Loren
Potoff, Jeffrey
SOFTWAREX, 2019, 9 : 20 - 27
[2] Phase Equilibria and Critical Point Predictions of Mixtures of Molecular Fluids Using Grand Canonical Transition Matrix Monte Carlo
Chakraborti, Tamaghna
Adhikari, Jhumpa
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2017, 56 (22) : 6520 - 6534
[3] Phase equilibria of molecular fluids via hybrid Monte Carlo Wang-Landau simulations: Applications to benzene and n-alkanes
Desgranges, Caroline
Delhommelle, Jerome
JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (24)
[4] Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria
Messerly, Richard A.
Barhaghi, Mohammad Soroush
Potoff, Jeffrey J.
Shirts, Michael R.
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2019, 64 (09) : 3701 - 3717
[5] Monte Carlo Simulations of Fluid Phase Equilibria and Interfacial Properties for Water/Alkane Mixtures: An Assessment of Nonpolarizable Water Models and of Departures from the Lorentz-Berthelot Combining Rules
Xue, Bai
Harwood, David B.
Chen, Jingyi L.
Siepmann, J. Ilja
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2018, 63 (11) : 4256 - 4268
[6] Thermodynamic Properties of Vapor-Liquid Equilibria from Monte-Carlo Simulation using ab initio Intermolecular Potentials of Systems H2-H2 and F2-F2
Pham Van Tat
Deiters, Ulrich K.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2019, 233 (04): : 493 - 525

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