Published January 7, 2026 | Version 0.26.0
Software Open

choderalab/openmmtools: 0.26.0 System Minimization Improvements

Authors/Creators

  • 1. Memorial Sloan Kettering Cancer Center
  • 2. Achira
  • 3. @MolSSI at Virginia Tech
  • 4. @choderalab & @OpenFreeEnergy
  • 5. Onai
  • 6. @isomorphiclabs
  • 7. Chodera Lab // MSKCC
  • 8. @quansight
  • 9. Software for Chemistry & Materials
  • 10. Open Molecular Software Foundation
  • 11. QC Ware
  • 12. @vernalis
  • 13. The Open Molecular Software Foundation
  • 14. Anduril Industries
  • 15. Utrecht University

Description

0.26.0 System Minimization Improvements

This release removes the barostat force during system minimization and fixes various warnings. There are no API breaks in this release.

  • Fix AST deprecation warning & support pyyaml when built without C extensions
    PR #800
  • Remove the barostat force from the system during minimization
    PR #798. Minimization is now explicitly performed without any barostats; before these changes it only worked for the MonteCarloBarostat.

More details :point_down:

What's Changed

  • Remove the barostat force from the system during minimization by @hannahbaumann in https://github.com/choderalab/openmmtools/pull/798
  • fix deprecation is ast module by @mikemhenry in https://github.com/choderalab/openmmtools/pull/800
  • release 0.26.0 by @mikemhenry in https://github.com/choderalab/openmmtools/pull/802

Full Changelog: https://github.com/choderalab/openmmtools/compare/0.25.3...0.26.0

Files

choderalab/openmmtools-0.26.0.zip

Files (12.3 MB)

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md5:beb3aa6612ade2b3d35e38bf58426f4b
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Additional details

Related works

Is supplement to
Software: https://github.com/choderalab/openmmtools/tree/0.26.0 (URL)

Software

Repository URL
https://github.com/choderalab/openmmtools