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0.20.1 - Exact treatment of PME electrostatics and optimizations

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@andrrizzi andrrizzi released this 26 Jan 20:31
0.20.1
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  • Allow users to specify options for openmmtools.alchemy.AbsoluteAlchemicalFactory in the YAML file. In particular, this introduces exact treatment of PME electrostatics for charged ligands. (#881)
  • Major optimization of the computation of the energy matrix. (#881)
  • Added the YAML option max_n_contexts. (#881)
  • Bumped minimum required version of openmmtools to 0.14.0.
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