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OpenMMSolvation: Support for non-cubic boxes and defined box properties

Open IAlibay opened this issue 7 months ago • 8 comments

Fixes #585

In this PR:

  • Allows for defining the additional openmm keywords to addSolvent
  • New OpenMM solvation settings + docstring

Developers certificate of origin

IAlibay avatar Dec 29 '23 23:12 IAlibay