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Replace HarmonicAngleForce with AngleForce (and likewise for bonds?) in SMIRFF #179
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Yes, I think we should generalize bonds and angles this way. We should also generalize |
Yes. I didn't mention that here, as (I'm working up a PR to the format spec which would address these issues.) |
Could address #42 (versioning) as well! |
On versioning - I commented on #42. |
Addressed in openforcefield/openff-toolkit#86 |
We need to replace the
HarmonicAngleForce
SMIRFF tag withAngleForce
, which would default to harmonic unless otherwise specified ( to allow the format to support other forms if desired), as per @jchodera discussion with Swope and others at IBM.@jchodera - presumably we should do the same for bonds as well, to potentially allow support for Morse potentials, etc.?
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