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Published May 26, 2017 | Version 0.10.0
Software Open

choderalab/openmmtools: Optimizations of ThermodynamicState, renamed AlchemicalFactory, readthedocs

Creators

  • 1. Memorial Sloan Kettering Cancer Center
  • 2. @choderalab
  • 3. @choderalab // MSKCC

Description

  • 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)

Files

choderalab/openmmtools-0.10.0.zip

Files (10.9 MB)

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md5:8d609abc5062016666de96000025fe7f
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Additional details

Related works

Is supplement to
https://github.com/choderalab/openmmtools/tree/0.10.0 (URL)