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Published June 8, 2022 | Version 0.21.4
Software Open

choderalab/openmmtools: 0.21.4

Authors/Creators

  • 1. Memorial Sloan Kettering Cancer Center
  • 2. @choderalab
  • 3. @MolSSI at Virginia Tech
  • 4. Onai
  • 5. Relay Therapeutics
  • 6. Software for Chemistry & Materials
  • 7. @schrodinger
  • 8. @choderalab & @OpenFreeEnergy
  • 9. Chodera Lab // MSKCC
  • 10. @quansight
  • 11. QC Ware
  • 12. @vernalis
  • 13. NTNU

Description

Bugfixes
  • Bug in statistical inefficiency computation where self.max_n_iterations wasn't being used was fixed (#577).
  • Bug in estimated performance in realtime yaml file fixed by iterating through all MCMC moves (#578)
  • Potential bug fixed by explicitly updating and broadcasting thermodynamic states in replicas, when used in an MPI (distributed) context. Issue #579 (#587).
  • Bug in handling unsampled states in realtime/offline analysis fixed by using MultiStateSampler._unsampled_states to build the mbar estimate array. Issue #592 (#593)
Enhancements
  • DHFR test system does not require parmed as dependency, since OpenMM can now handle prmtop/inpcrd files. Issue #539 (#588).
  • MultiStateSamplerAnalyzer now allows to manually specify n_equilibrium_iterations and statistical_inefficiency parameters. (#586).

Files

choderalab/openmmtools-0.21.4.zip

Files (12.2 MB)

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md5:fba36d6c5fb33748cff9e52fda28ea69
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Additional details

Related works

Is supplement to
https://github.com/choderalab/openmmtools/tree/0.21.4 (URL)