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Published January 26, 2018 | Version 0.20.1
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choderalab/yank: 0.20.1 - Exact treatment of PME electrostatics and optimizations

Creators

  • 1. @choderalab
  • 2. Memorial Sloan Kettering Cancer Center
  • 3. California Institute of Technology

Description

  • Allow users to specify options for openmmtools.alchemy.AbsoluteAlchemicalFactory in the YAML file. In particular, this introduces exact treatment of PME electrostatics for charged ligands. (#881)
  • Major optimization of the computation of the energy matrix. (#881)
  • Added the YAML option max_n_contexts. (#881)
  • Bumped minimum required version of openmmtools to 0.14.0.

Files

choderalab/yank-0.20.1.zip

Files (8.3 MB)

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md5:3d019b9e9f16a7e14780eab280f570d1
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Additional details

Related works

Is supplement to
https://github.com/choderalab/yank/tree/0.20.1 (URL)