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Published September 9, 2020 | Version 1.2.1
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openforcefield/openforcefields: Version 1.2.1 "Parsley" Update

  • 1. @openforcefield
  • 2. @volkamerlab + @choderalab


This bugfix release manually changes two bond force constants (b24 and b27) to resolve an issue seen in propyne substituents when using hydrogen mass repartitioning with a 4fs timestep. Full details are available at and in the reproduce_propyne_hmr.ipynb notebook in the release assets on GitHub.



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