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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 2.75a released on 6/30/2022
- Version 2.70 released on 10/13/2020
- Version 2.60 released on 6/16/2020
- Version 2.50 released on 1/20/2020
New and Upcoming Features
Brownian like multi-particle MC move
In release 2.75, GOMC added support for the multi-particle MC move with Brownian like motion, where all molecules will displace or rotate simultaneously.
Parallel Tempering
In a future release, GOMC will add support for parallel tempering and replica exchange in NVT, NPT, GCMC, and GEMC simulations. In GOMC, each replica can be run in parallel, using OpenMP.