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Published October 3, 2018 | Version 0.23.6
Software Open

choderalab/yank: 0.23.6 - Bugfix release

Authors/Creators

  • 1. @choderalab
  • 2. Memorial Sloan Kettering Cancer Center
  • 3. @MolSSI at Virginia Tech
  • 4. California Institute of Technology

Description

  • Fix bug where redefining MCDisplacement/RotationMove in the YAML mcmc_moves block without specifying atom_subset caused the MC move to affect the whole system instead of only the ligand atoms (#1099).
  • Add net_charge option to the antechamber YAML pipeline for charged small molecules (#1099).
  • Added YAML syntax tutorial in the online documentation (#1099).

Files

choderalab/yank-0.23.6.zip

Files (8.6 MB)

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md5:6d0e1cfc2e1d09a3e9167c253231bcfd
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Additional details

Related works

Is supplement to
https://github.com/choderalab/yank/tree/0.23.6 (URL)