choderalab/yank repository overview

⁠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 <[email protected]> (WCMC)
• Hannah Bruce Macdonald <hannah.brucemacdonald> (MSKCC)
• John D. Chodera <[email protected]> (MSKCC)
• Levi N. Naden <[email protected]> (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)