Published July 7, 2017
| Version 0.16.2
Software
Open
choderalab/yank: 0.16.2 Startup Speed and Reduced File Sizes
Authors/Creators
- 1. Memorial Sloan Kettering Cancer Center
- 2. @choderalab
Description
This release helps reduce the initial file sizes of your analysis files by compressing the objects to recreate the alchemical systems. This gives over 10x reduction in the initial file sizes, and saves minutes off the initial start up before simulations start.
- Automatic Expanded Cutoff Distance Selection
- Compressed stored systems drastically reduce initial file sizes
- Requires OpenMMTools 0.11.2, minimum version updated
- Use C Yaml Dumper and Loaders to speed up YAML object processing
Files
choderalab/yank-0.16.2.zip
Files
(7.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:5235e10be922f789d98d424d669758a0
|
7.4 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/choderalab/yank/tree/0.16.2 (URL)