GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids
GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids
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DOI：
10.1016/j.softx.2018.11.005
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发表时间：
2019-01
期刊：
影响因子：
3.4
通讯作者：
Younes Nejahi;M. S. Barhaghi;J. Mick;B. Jackman;Kamel Rushaidat;Yuanzhe Li;L. Schwiebert;J. Potoff
中科院分区：
文献类型：
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作者：
Younes Nejahi;M. S. Barhaghi;J. Mick;B. Jackman;Kamel Rushaidat;Yuanzhe Li;L. Schwiebert;J. Potoff
GPU优化蒙特卡罗（GOMC）是一款开源软件，用于使用大都会蒙特卡罗算法模拟分子系统。它支持模拟在各种合奏，其中包括典型的，等温等压，巨正则和吉布斯合奏。GOMC可用于研究气液平衡、多孔材料中的吸附、表面活性剂自组装和复杂分子的凝聚相结构。GOMC支持各种全原子、联合原子和粗粒力场，如OPLS、TraPPE、Mie和Martini。该软件是用面向对象的C++编写的，并使用OpenMP和NVIDIA CUDA，允许在多核CPU和GPU架构上执行。
GPU Optimized Monte Carlo (GOMC) is open-source software for simulating molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a variety of ensembles, which include canonical, isothermal–isobaric, grand canonical, and Gibbs ensemble. GOMC can be used to study vapor–liquid equilibria, adsorption in porous materials, surfactant self-assembly, and condensed phase structure for complex molecules. GOMC supports a variety of all-atom, united atom, and coarse grained force fields such as OPLS, TraPPE, Mie, and Martini. The software has been written in object oriented C++, and uses OpenMP and NVIDIA CUDA to allow for execution on multi-core CPU and GPU architectures.