choderalab/openmmtools: 0.18.1 - Bugfix release
- John Chodera
- Andrea Rizzi
- Levi Naden
- Kyle Beauchamp
- Patrick Grinaway
- Josh Fass
- Bas Rustenburg
- Gregory A. Ross
- Hannah Bruce Macdonald
- David W.H. Swenson
- Andy Simmonett
- hb0402
- Andreas Krämer
- ajsilveira
Publication date
April 2019
DOIAbstract
0.18.1 - Bugfix release This is a minor bugfix release. New features Improvements for HostGuest* classes add oemols, host_oemol, and guest_oemol properties to retrieve OpenEye Toolkit OEMol objects (requires toolkit license and installation) these classes can now accept overriding kwargs Bugfixes openmmtools.multistate experimental API warning is only issued when openmmtools.multistate is imported AlchemicalNonequilibriumLangevinIntegrator.reset() now correctly resets the nonequilibrium wor
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