Published September 24, 2018
| Version 0.23.5
Software
Open
choderalab/yank: 0.23.5 - Bugfix release
Creators
- 1. @choderalab
- 2. Memorial Sloan Kettering Cancer Center
- 3. @MolSSI at Virginia Tech
- 4. California Institute of Technology
Description
- Fix bug where the stack trace of an exception raised by an MPI process would be logged incorrectly (#1084).
- Improved robustness of NetCDF dataset opening and closing (#1084).
- The algorithm identifying ions now detects also ions called "NA" and "CL" (#1086).
- Fix bug that caused the standard state correction of the Boresch restraint to be computed incorrectly (#1092).
Files
choderalab/yank-0.23.5.zip
Files
(8.6 MB)
| Name | Size | Download all |
|---|---|---|
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md5:c9aee6070be2fac38ee4680ccc6f3ae1
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Additional details
Related works
- Is supplement to
- https://github.com/choderalab/yank/tree/0.23.5 (URL)