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 multicore CPU and GPU architectures, respectively. 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 our most recently published description of the GOMC software.

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)