An open, extensible Python framework for GPU-accelerated alchemical free energy calculations
Documentation, tutorials, and best practices can be found at getyank.org.
See the Quickstart instructions.
Examples are available in the yank-examples repository:
git clone https://github.com/choderalab/yank-examples.git- 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)
- 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)