https://github.com/choderalab/yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
https://github.com/choderalab/yank

alchemical alchemical-free-energy-calculations drug-discovery free-energy free-energy-perturbation molecular-dynamics molecular-dynamics-simulation mskcc openmm python

Last synced: 4 months ago
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An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

• Host: GitHub
• URL: https://github.com/choderalab/yank
• Owner: choderalab
• License: mit
• Created: 2013-10-22T17:01:36.000Z (over 12 years ago)
• Default Branch: master
• Last Pushed: 2023-07-06T21:24:34.000Z (over 2 years ago)
• Last Synced: 2025-10-21T20:53:30.856Z (4 months ago)
• Topics: alchemical, alchemical-free-energy-calculations, drug-discovery, free-energy, free-energy-perturbation, molecular-dynamics, molecular-dynamics-simulation, mskcc, openmm, python
• Language: Python
• Homepage: http://getyank.org
• Size: 45.3 MB
• Stars: 187
• Watchers: 23
• Forks: 72
• Open Issues: 248
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
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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 `` (WCMC)

* Hannah Bruce Macdonald `` (MSKCC)

* John D. Chodera `` (MSKCC)

* Levi N. Naden `` (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)