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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.

OpenMMTools is distributed under the MIT License.

A complete list of contributors can be found here.

Major contributors include:

• Andrea Rizzi <[email protected]> (WCMC)
• John D. Chodera <[email protected]> (MSKCC)
• Levi N. Naden <[email protected]> (MSKCC)
• Patrick Grinaway <[email protected]> (MSKCC)
• Kyle A. Beauchamp <[email protected]> (MSKCC)
• Josh Fass <[email protected]> (MSKCC)
• Bas Rustenburg <[email protected]> (MSKCC)
• Gregory Ross <[email protected]> (MSKCC)
• David W.H. Swenson <[email protected]>
• Hannah Bruce Macdonald <hannah.brucemacdonald> (MSKCC)