openmmtools

openmmtools copied to clipboard

OpenMMTools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

openmmtools is a Python library layer that sits on top of OpenMM to provide access to a variety of useful tools for building full-featured molecular simulation packages.

Features include:

• high-quality Langevin integrators, including g-BAOAB, VVVR, and other splittings
• nonequilibrium integrators for free energy calculations or nonequilibrium candidate Monte Carlo (NCMC)
• an extensible Markov chain Monte Carlo (MCMC) framework for molecular simulations
• enhanced sampling methods, including replica-exchange (REMD) and self-adjusted mixture sampling (SAMS)
• alchemical factories for generating alchemically-modified systems for absolute and relative free energy calculations
• a suite of test systems for benchmarking, validation, and debugging
• user-friendly storage interface layer

See the full documentation at ReadTheDocs.

License

OpenMMTools is distributed under the MIT License.

Contributors

A complete list of contributors can be found here.

Major contributors include:

• Andrea Rizzi
• John D. Chodera
• Levi N. Naden
• Patrick Grinaway
• Kyle A. Beauchamp
• Josh Fass
• Bas Rustenburg
• Gregory Ross
• David W.H. Swenson
• Hannah Bruce Macdonald
• Iván Pulido
• Ivy Zhang
• Dominic Rufa
• Mike Henry