Published May 30, 2018
| Version 0.22.2
Software
Open
choderalab/yank: 0.22.2 - Topography Property Copy
Authors/Creators
- 1. @choderalab
- 2. Memorial Sloan Kettering Cancer Center
- 3. California Institute of Technology
Description
- Critical bug fix for Topology where ions of charged ligands were considered part of the ligand
- Online analysis MBAR failures can no longer halt simulations
- Added ability for analyze CLI (
--fulltraj) and API (use_full_trajectory=True) to force use the full trajectory
Files
choderalab/yank-0.22.2.zip
Files
(8.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:6cfdff6bd492bf4f5ae5081803dfce49
|
8.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/choderalab/yank/tree/0.22.2 (URL)