An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Jupyter Notebook Python Shell
Latest commit aa51a42 Feb 15, 2017 @Lnaden Lnaden committed on GitHub Merge pull request #639 from choderalab/health-report
New ability to create a Jupyter/Ipython notebook instead of the analyze script

README.md

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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.

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

  • Levi N. Naden <levi.naden@choderalab.org> (MSKCC)
  • Andrea Rizzi <andrea.rizzi@choderalab.org> (WCMC)
  • John D. Chodera <john.chodera@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)