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.

Getting Started

See the Quickstart instructions.

Examples

Examples are available in the yank-examples repository:

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)