choderalab/yank choderalab/yank

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  • Rank 215,985 (Top 5 %)
  • Language
    Python
  • License
    MIT License
  • Created about 11 years ago
  • Updated over 1 year ago
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choderalab/yank
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choderalab

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Repository Details

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

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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

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)

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