Published August 17, 2017
| Version 0.13.0
Software
Open
choderalab/openmmtools: OpenMMTools 0.13.0
Creators
- 1. Memorial Sloan Kettering Cancer Center
- 2. @choderalab // MSKCC
- 3. @choderalab
- 4. National Institutes of Health
Description
This release includes the following features:
- Storage Interface module with automatic disk IO handling
- Option for shifted or switched Reaction Field
- LangevinSplittingDynamic MCMC move with specifiable sub step ordering
- Nose-Hoover Chain Thermostat
- Many doc string cleanups
- Tests are based on released versions of OpenMM
- Tests also compare against development OpenMM, but do not fail because of it
- Fixed bug in Harmonic Oscillator tests' error calculation
- Default collision rate in Langevin Integrators now matches docs
Files
choderalab/openmmtools-0.13.0.zip
Files
(11.5 MB)
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md5:0d845605bf12c5bc43338bea9c779ae3
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Additional details
Related works
- Is supplement to
- https://github.com/choderalab/openmmtools/tree/0.13.0 (URL)