choderalab/yank

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YANK
====

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations

Documentation
-------------

Documentation, tutorials, and best practices can be found at [getyank.org](http://getyank.org).

Getting Started
---------------
See the [Quickstart instructions](http://getyank.org/latest/quickstart.html).

Examples
--------

Examples are available in the [`yank-examples` repository](http://github.com/choderalab/yank-examples):
```bash
git clone https://github.com/choderalab/yank-examples.git
```

Maintainers
-----------

* Andrea Rizzi `<andrea.rizzi@choderalab.org>` (WCMC)
* Hannah Bruce Macdonald `<hannah.brucemacdonald>` (MSKCC)
* John D. Chodera `<john.chodera@choderalab.org>` (MSKCC)
* Levi N. Naden `<levi.naden@choderalab.org>` (MSKCC)

Contributors
------------
* Kim Branson (Stanford)
* Kyle A. Beauchamp (MSKCC)
* Peter M. Eastman (Stanford)
* Mark Friedrichs (Stanford)
* Imran Haque (Stanford)
* Patrick B. Grinaway (MSKCC)
* Christoph Klein (University of Virginia)
* Rosa Luirink (VU Amsterdam)
* Daniel L. Parton (MSKCC)
* Randy Radmer (Stanford)
* Arien Sebastian Rustenburg (MSKCC)
* Michael Shirts (University of Colorado Boulder)
* Kai Wang (University of Virginia)