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

Y Nejahi and MS Barhaghi and J Mick and B Jackman and K Rushaidat and YZ Li and L Schwiebert and J Potoff, SOFTWAREX, 9, 20-27 (2019).

DOI: 10.1016/j.softx.2018.11.005

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. (C) 2018 The Authors. Published by Elsevier B.V.

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