OpenMMTools 0.13.0
Pre-release
Pre-release
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
Bugs fixed in this release
- 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