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Published June 5, 2017 | Version 0.16.1
Software Open

choderalab/yank: 0.16.1 Auto Expanded Cutoffs and bug fixes for Transition Matrix and Reporter

Authors/Creators

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

Description

  • Expanded cutoff now able to be chosen automatically instead of just hard coded number
  • Fixes bug causing transition matrix to be computed incorrectly, uses empirical to estimate
  • Allows user to drop samples equilibration report to avoid plot scale being dominated by initial fast equilibration

Files

choderalab/yank-0.16.1.zip

Files (7.4 MB)

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md5:14f621391db5d9a3b70596ba4a6aacda
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Additional details

Related works

Is supplement to
https://github.com/choderalab/yank/tree/0.16.1 (URL)