Published April 11, 2023
| Version 0.22.0
Software
Open
choderalab/openmmtools: 0.22.0
Authors/Creators
- John Chodera1
- Andrea Rizzi2
- Levi Naden3
- Kyle Beauchamp
- Patrick Grinaway4
- Josh Fass5
- Alex Wade
- Iván Pulido1
- Mike Henry6
- Gregory A. Ross7
- Andreas Krämer
- Hannah Bruce Macdonald8
- jaimergp
- Bas Rustenburg9
- Ivy Zhang
- Andy Simmonett10
- David W.H. Swenson
- Mark J. Williamson11
- hb0402
- Jake Fennick12
- Sander Roet13
- SimonBoothroyd
- Ana Silveira
- Dominic Rufa
- 1. Memorial Sloan Kettering Cancer Center
- 2. @choderalab
- 3. @MolSSI at Virginia Tech
- 4. Onai
- 5. Relay Therapeutics
- 6. @choderalab & @OpenFreeEnergy
- 7. @isomorphiclabs
- 8. Chodera Lab // MSKCC
- 9. Software for Chemistry & Materials
- 10. QC Ware
- 11. @vernalis
- 12. Axle Research and Technologies
- 13. Utrecht University
Description
Highlights:
- Support for new pymbar 4 branch.
- Gentle equilibration utility function.
- Support for newer netcdf versions (1.6 branch)
Files
choderalab/openmmtools-0.22.0.zip
Files
(12.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:ae92725598cb7e452f89610b67f6424b
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12.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/choderalab/openmmtools/tree/0.22.0 (URL)