Published November 30, 2022
| Version 3.1.1
Software
Open
choderalab/pymbar: 3.1.1
Authors/Creators
- 1. @MolSSI at Virginia Tech
- 2. Memorial Sloan Kettering Cancer Center
- 3. @quansight
- 4. New York University
- 5. @rahko-ai
- 6. @choderalab & @OpenFreeEnergy
- 7. Relay Therapeutics
- 8. D.E. Shaw Research
- 9. @NVIDIA
- 10. Boise State University
- 11. Datryllic LLC
Description
What's Changed
- Add bootstrap_solver_tolerance argument by @zhang-ivy in https://github.com/choderalab/pymbar/pull/482 which allows the user to specify separate solver tolerances to use for computing the free energy vs bootstrapping to get a better estimate of the uncertainty..
The former is specified using solver_tolerance and the latter is specified using bootstrap_solver_tolerance.
Full Changelog: https://github.com/choderalab/pymbar/compare/3.1...3.1.1
Files
choderalab/pymbar-3.1.1.zip
Files
(17.3 MB)
| Name | Size | Download all |
|---|---|---|
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md5:37f39ec3155655adb9659a660d8a6151
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17.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/choderalab/pymbar/tree/3.1.1 (URL)