Metadata-Version: 2.4
Name: openmmtools
Version: 0.27.0
Summary: ['', 'Various Python tools for OpenMM.', '']
Home-page: https://github.com/choderalab/openmmtools
Author: John Chodera
Author-email: john.chodera@choderalab.org
License: MIT
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: mdtraj
Requires-Dist: mpiplus
Requires-Dist: netcdf4>=1.5
Requires-Dist: numba
Requires-Dist: numpy>1.9
Requires-Dist: openmm>=7.3.1
Requires-Dist: pandas
Requires-Dist: pdbfixer
Requires-Dist: pymbar
Requires-Dist: pyyaml
Requires-Dist: scipy>=1.15.0
Requires-Dist: setuptools
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## 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](http://openmm.org) to provide access to a variety of useful tools for building full-featured molecular simulation packages.

Features include:

 - 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
 - [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)
 - an extensible [Markov chain Monte Carlo (MCMC) framework](https://openmmtools.readthedocs.io/en/stable/mcmc.html) for molecular simulations
 - enhanced sampling methods, including replica-exchange (REMD) and self-adjusted mixture sampling (SAMS)
 - [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
 - a suite of [test systems](https://openmmtools.readthedocs.io/en/stable/testsystems.html) for benchmarking, validation, and debugging
 - user-friendly storage interface layer

See the [full documentation](http://openmmtools.readthedocs.io) at [ReadTheDocs](http://openmmtools.readthedocs.io).

#### License

OpenMMTools is distributed under the [MIT License](https://opensource.org/licenses/MIT).

#### Contributors

A complete list of contributors can be found [here](https://github.com/choderalab/openmmtools/graphs/contributors).

Major contributors include:

* [Andrea Rizzi](https://github.com/andrrizzi) 
* [John D. Chodera](https://github.com/jchodera)
* [Levi N. Naden](https://github.com/Lnaden)
* [Patrick Grinaway](https://github.com/pgrinaway)
* [Kyle A. Beauchamp](https://github.com/kyleabeauchamp)
* [Josh Fass](https://github.com/maxentile)
* [Bas Rustenburg](https://github.com/bas-rustenburg)
* [Gregory Ross](https://github.com/gregoryross)
* [David W.H. Swenson](https://github.com/dwhswenson)
* [Hannah Bruce Macdonald](https://github.com/hannahbrucemacdonald)
* [Iván Pulido](https://github.com/ijpulidos)
* [Ivy Zhang](https://github.com/zhang-ivy)
* [Dominic Rufa](https://github.com/dominicrufa)
* [Mike Henry](https://github.com/mikemhenry)
