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Actions Status](https://github.com/choderalab/openmmtools/workflows/CI/badge.svg)](https://github.com/choderalab/openmmtools/actions?query=branch%3Amain)\n[![Anaconda Badge](https://anaconda.org/omnia/openmmtools/badges/version.svg)](https://anaconda.org/omnia/openmmtools)\n[![Downloads Badge](https://anaconda.org/omnia/openmmtools/badges/downloads.svg)](https://anaconda.org/omnia/openmmtools/files)\n[![Documentation Status](https://readthedocs.org/projects/openmmtools/badge/?version=latest)](https://openmmtools.readthedocs.io/en/latest/?badge=latest)\n[![Zenodo DOI Badge](https://zenodo.org/badge/25416166.svg)](https://zenodo.org/badge/latestdoi/25416166)\n[![codecov](https://codecov.io/gh/choderalab/openmmtools/branch/main/graph/badge.svg?token=aGwEahm2CY)](https://codecov.io/gh/choderalab/openmmtools)\n\n## OpenMMTools\n\nA batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.\n\n`openmmtools` is a Python library layer that sits on top of [OpenMM](http://openmm.org) to provide access to a variety of useful tools for building full-featured molecular simulation packages.\n\nFeatures include:\n\n - high-quality [Langevin integrators](https://openmmtools.readthedocs.io/en/stable/integrators.html#langevin-integrators), including [g-BAOAB](http://rspa.royalsocietypublishing.org/content/472/2189/20160138), [VVVR](http://pubs.acs.org/doi/abs/10.1021/jp411770f), and other splittings\n - [nonequilibrium integrators](https://openmmtools.readthedocs.io/en/stable/integrators.html#nonequilibrium-integrators) for free energy calculations or [nonequilibrium candidate Monte Carlo (NCMC)](http://dx.doi.org/10.1073/pnas.1106094108)\n - an extensible [Markov chain Monte Carlo (MCMC) framework](https://openmmtools.readthedocs.io/en/stable/mcmc.html) for molecular simulations\n - enhanced sampling methods, including replica-exchange (REMD) and self-adjusted mixture sampling (SAMS)\n - [alchemical factories](https://openmmtools.readthedocs.io/en/stable/alchemy.html) for generating [alchemically-modified](http://alchemistry.org) systems for absolute and relative free energy calculations\n - a suite of [test systems](https://openmmtools.readthedocs.io/en/stable/testsystems.html) for benchmarking, validation, and debugging\n - user-friendly storage interface layer\n\nSee the [full documentation](http://openmmtools.readthedocs.io) at [ReadTheDocs](http://openmmtools.readthedocs.io).\n\n#### License\n\nOpenMMTools is distributed under the [MIT License](https://opensource.org/licenses/MIT).\n\n#### Contributors\n\nA complete list of contributors can be found [here](https://github.com/choderalab/openmmtools/graphs/contributors).\n\nMajor contributors include:\n\n* [Andrea Rizzi](https://github.com/andrrizzi) \n* [John D. Chodera](https://github.com/jchodera)\n* [Levi N. Naden](https://github.com/Lnaden)\n* [Patrick Grinaway](https://github.com/pgrinaway)\n* [Kyle A. Beauchamp](https://github.com/kyleabeauchamp)\n* [Josh Fass](https://github.com/maxentile)\n* [Bas Rustenburg](https://github.com/bas-rustenburg)\n* [Gregory Ross](https://github.com/gregoryross)\n* [David W.H. Swenson](https://github.com/dwhswenson)\n* [Hannah Bruce Macdonald](https://github.com/hannahbrucemacdonald)\n* [Iván Pulido](https://github.com/ijpulidos)\n* [Ivy Zhang](https://github.com/zhang-ivy)\n* [Dominic Rufa](https://github.com/dominicrufa)\n* [Mike Henry](https://github.com/mikemhenry)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fchoderalab%2Fopenmmtools","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fchoderalab%2Fopenmmtools","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fchoderalab%2Fopenmmtools/lists"}