update to openff_unconstrained-2.1.0 as the default ff #201
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Additional details and impacted files |
Are you referring to the SMIRNOFF force field or Espaloma model? |
| raise NotImplementedError | ||
| return ff | ||
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| def openmm_system_from_graph( | ||
| g, | ||
| forcefield="openff_unconstrained-2.0.0", |
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Could also bump up to 2.2.0 as of today
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what about as of today?
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2.2.0 would be fine but 2.2.1 is the newest
Shouldn't need anything special at the packaging level, the latest openff-forcefields is difficult to not pull down
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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.