choderalab/openmmtools: Optimizations of ThermodynamicState, renamed AlchemicalFactory, readthedocs
- John Chodera
- Andrea Rizzi
- Kyle Beauchamp
- Patrick Grinaway
- Bas Rustenburg
- Josh Fass
- Gregory A. Ross
- Levi Naden
Publication date
May 2017
DOIAbstract
BREAKS API: Renamed AlchemicalFactory to AbsoluteAlchemicalFactory (#206) Major optimizations of ThermodynamicState (#200, #205) keep in memory only a single System object per compatible state fast copy/deepcopy enable custom optimized serialization for multiple states Added readthedocs documentation (#191) Bugfix for serialization of context when NaN encountered (#199) Added tests for python 3.6 (#184) Added tests for integrators (#186, #187
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