update to openff_unconstrained-2.1.0 as the default ff

choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

https://docs.espaloma.org/en/latest/

MIT License

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update to openff_unconstrained-2.1.0 as the default ff #201

Open mikemhenry opened 6 months ago

mikemhenry commented 6 months ago

The newer FF has better biopolymer support, a user had an issue with a system they were trying to parameterize that had arginine residues and the issue went away when we bumped the FF to use a newer version.

codecov-commenter commented 6 months ago

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mattwthompson commented 2 months ago

The newer FF

Are you referring to the SMIRNOFF force field or Espaloma model?