GOMC - GPU-Optimized Monte Carlo

GPU Optimized Monte Carlo (GOMC)

GOMC is open-source software for simulating molecular systems using the Metropolis Monte Carlo algorithm. 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. GOMC employs widely-used simulation file types (PDB, PSF, CHARMM-style parameter files) . GOMC can be used to study vapor–liquid equilibria, adsorption in porous materials, surfactant self-assembly, and condensed phase structure for complex molecules. To learn more about GOMC, please refer to our documentation and recently published GOMC paper.

Ensembles

GOMC supports simulations in a variety of ensembles, which include:

Canonical
Isothermal–isobaric
Grand canonical
Gibbs ensemble (constant volume and pressure)

Force fields

GOMC supports a variety of all-atom, united atom, and coarse grained force fields such as:

OPLS
CHARMM
TraPPE
Mie
Martini

Molecule

GOMC supports a variety of molecular topologies:

Linear molecules using coupled-decoupled configurational-bias
Branched molecules using coupled-decoupled configurational-bias
Cyclic molecules using combination of coupled-decoupled configurational-bias and crankshaft to sample intramolecular degrees of freedom of cyclic molecules

Monte Carlo moves

GOMC supports a variety of Monte Carlo moves, such as:

Rigid-body displacement
Rigid-body rotation
Forced-bias multi-particle displacement and rotation
Molecular regrowth using coupled-decoupled configurational-bias
Crankshaft using a combination of crankshaft and coupled-decoupled configurational-bias
Intra-box swap using coupled-decoupled configurational-bias
Intra-box Molecular Exchange Monte Carlo
Inter-box swap using coupled-decoupled configurational-bias
Inter-box Molecular Exchange Monte Carlo
Volume exchange (isotropic and anisotropic)