GOMC is capable of performing Gibbs ensemble Monte Carlo and grand canonical histogram-reweighting Monte Carlo simulations to predict the vapor-liquid equilibria of pure components and multicomponent mixtures. A variety of advanced configurational-bias algorithms, such as coupled-decoupled configurational-bias, molecular exchange Monte Carlo, configurational-bias regrowth, and crankshaft, are included to enhance the sampling of phase space.
GOMC supports simulations of adsorption in rigid porous materials.
Condensed Phase Structure
GOMC can perform simulations in the NVT and NPT ensembles. GOMC outputs atomic coordinates in PDB and molecule connectivity in PSF format. This allows for straightforward visualization and analysis in VMD.
Support for a wide range of molecule topologies
With GOMC, one can simulate nearly any molecular topology, including multiple rings connected by flexible linkers.
GOMC exhibits both high sampling efficiency as well as excellent computational performance. GOMC has excellent single core performance, and also runs on multi-core CPUs using thread-level OpenMP parallelization, and on GPUs if available. Simulations of systems from ten to tens of thousands of atoms may be simulated efficiently with GOMC.