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Published July 5, 2020 | Version 0.20.0
Software Open

choderalab/openmmtools: 0.20.0 - Periodic nonequilibrium integrator

Authors/Creators

  • 1. @choderalab
  • 2. Memorial Sloan Kettering Cancer Center
  • 3. @MolSSI at Virginia Tech
  • 4. Onai
  • 5. @choderalab // MSKCC
  • 6. @schrodinger
  • 7. Chodera Lab // MSKCC
  • 8. National Institutes of Health
  • 9. ENS Lyon

Description

New features
  • (#466) Adds PeriodicNonequilibriumIntegrator for periodic nonequilibrium simulations
Bug fixes
  • (#462) Bugfix for restrained atom indices

Files

choderalab/openmmtools-0.20.0.zip

Files (11.9 MB)

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md5:b333c74ba103df7bf920d053a9abbffb
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Additional details

Related works

Is supplement to
https://github.com/choderalab/openmmtools/tree/0.20.0 (URL)