Published July 21, 2019
| Version 0.18.3
Software
Open
choderalab/openmmtools: Storage enhancements and bugfixes
Creators
- 1. Memorial Sloan Kettering Cancer Center
- 2. @choderalab
- 3. @MolSSI at Virginia Tech
- 4. Onai
- 5. @choderalab // MSKCC
- 6. @schrodinger
- 7. Chodera Lab // MSKCC
- 8. ENS Lyon
- 9. National Institutes of Health
Description
Bugfixes
- Fixed a bug in
multistateanalyzer.pywhere a function was imported fromopenmmtools.utilsinstead ofopenmmtools.multistate.utils(#430). - Fixed a few imprecisions in the documentation (#432).
- Writing on disk is much faster when the
checkpoint_intervalof multi-state samplers is large. This was due to the dimension of the netcdf chunk size increasing with the checkpoint interval and surpassing the dimension of the netcdf chunk cache. The chunk size of the iteration dimension is now always set to 1 (#432).
Files
choderalab/openmmtools-0.18.3.zip
Files
(11.9 MB)
| Name | Size | Download all |
|---|---|---|
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md5:d8e3345af28a6b674f8be141a174373f
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11.9 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/choderalab/openmmtools/tree/0.18.3 (URL)