Published January 31, 2025
| Version 0.24.1
Software
Open
choderalab/openmmtools: 0.24.1
Authors/Creators
- John Chodera1
- Andrea Rizzi2
- Levi Naden3
- Kyle Beauchamp
- Patrick Grinaway4
- Mike Henry5
- Iván Pulido1
- Josh Fass6
- Alex Wade
- Gregory A. Ross7
- Andreas Kraemer
- Hannah Bruce Macdonald8
- jaimergp9
- Bas Rustenburg10
- David W.H. Swenson11
- Ivy Zhang
- Dominic Rufa
- Andy Simmonett12
- Mark J. Williamson13
- hb0402
- Jake Fennick14
- Sander Roet15
- Benjamin Ries
- Ian Kenney
- Irfan Alibay16
- Richard Gowers
- SimonBoothroyd
- 1. Memorial Sloan Kettering Cancer Center
- 2. Forschungszentrum Juelich / Italian Institute of Technology
- 3. @MolSSI at Virginia Tech
- 4. Onai
- 5. @choderalab & @OpenFreeEnergy
- 6. Relay Therapeutics
- 7. @isomorphiclabs
- 8. Chodera Lab // MSKCC
- 9. @quansight
- 10. Software for Chemistry & Materials
- 11. Open Molecular Software Foundation
- 12. QC Ware
- 13. @vernalis
- 14. Anduril Industries
- 15. Utrecht University
- 16. The Open Molecular Software Foundation
Description
Enhancements
MultiStateReporternow accepts variable position and velocity checkpointing intervals by @ianmkenney in https://github.com/choderalab/openmmtools/pull/767 . Note that when resuming you have to specify again the keyword arguments for the reporter.
New Contributors
- @ianmkenney made their first contribution in https://github.com/choderalab/openmmtools/pull/767
Full Changelog: https://github.com/choderalab/openmmtools/compare/0.24.0...0.24.1
Files
choderalab/openmmtools-0.24.1.zip
Files
(12.3 MB)
| Name | Size | Download all |
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md5:bff2ef2741734b8896c04562d498ccbc
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12.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/choderalab/openmmtools/tree/0.24.1 (URL)
Software
- Repository URL
- https://github.com/choderalab/openmmtools