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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)
Announcements
- Version 2.70 released on 10/13/2020
- Version 2.60 released on 6/16/2020
- Version 2.50 released on 1/20/2020
Future Release
Brownian like multi-particle MC move
In the next release, GOMC will support multi-particle MC move with Brownian like motion, where all molecules will displace or rotate simultaneously along the force.
Parallel Tempering
In the next release, GOMC will support the parallel tempering and replica exchange in NVT, NPT, GCMC, and GEMC simulation. In GOMC, each replica can be run in parallel, using OpenMP.