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
<andrea.rizzi@choderalab.org>(WCMC) - John D. Chodera
<john.chodera@choderalab.org>(MSKCC) - Levi N. Naden
<levi.naden@choderalab.org>(MSKCC) - Patrick Grinaway
<patrick.grinaway@choderalab.org>(MSKCC) - Kyle A. Beauchamp
<kyle.beauchamp@choderalab.org>(MSKCC) - Josh Fass
<josh.fass@choderalab.org>(MSKCC) - Bas Rustenburg
<bas.rustenburg@choderalab.org>(MSKCC) - Gregory Ross
<greg.ross@choderalab.org>(MSKCC) - David W.H. Swenson
<dwhs@hyperblazer.net> - Hannah Bruce Macdonald
<hannah.brucemacdonald>(MSKCC)