Published May 26, 2017
| Version 0.16.0
Software
Open
choderalab/yank: 0.16.0 Full API and Python 3.6
Authors/Creators
- 1. Memorial Sloan Kettering Cancer Center
- 2. @choderalab
- 3. California Institute of Technology
Description
- Full feature API for setting up, running, and analyzing experiments
- Supports new generalized MCMC moves, ThermodynamicStates, and other features from improved OpenMMTools
- Checkpoint feature added to reduce file size, add portability to data analysis files.
- Simulations can now alternate between phases to allow analysis even before simulations are done
- OpenEye features compartmentalized so you don't need every OpenEye feature YANK could use to use any of them
- Major under the hood speed ups to base code and MPI behavior, includes a full code refactor.
- Mol2 files can now read in multi-molecule files
- No longer uses standalone Alchemy module, uses the one built into OpenMMTools
- Added Python 3.6 support.
- Retired Python 3.4 support
Files
choderalab/yank-0.16.0.zip
Files
(7.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:4dba6ec7198ad5c8607fe7f08594275a
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7.4 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/choderalab/yank/tree/0.16.0 (URL)