Published December 11, 2017
| Version 0.19.4
Software
Open
choderalab/yank: 0.19.4 - Schema and Parallel Setup Fixes
Authors/Creators
- 1. @choderalab
- 2. Memorial Sloan Kettering Cancer Center
Description
- Fixed bug in parallel molecule setup which caused the same molecule to be setup multiple times.
- Fixed bug in Cerberus schema for LEaP where molecule parameters accumulated.
- Fixed bug where options in experiment section were not coerced.
- Fixed status command to print information about all combinatorial experiments.
- Faster restart with combinatorial experiments.
Files
choderalab/yank-0.19.4.zip
Files
(8.3 MB)
| Name | Size | Download all |
|---|---|---|
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md5:ba57fa662969efa3353cf58dcbe6e190
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8.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/choderalab/yank/tree/0.19.4 (URL)