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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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Allow periodicity > 1 in torsion term? #1

Open maxentile opened 4 years ago

maxentile commented 4 years ago

I think the torsion term should allow periodicity > 1, but is currently fixed at periodicity = 1: https://github.com/choderalab/hgfp/blob/5ff2d00c0376e043a0a3082b6158f562d81cb485/hgfp/mm/energy.py#L15-L16

For reference, see: http://docs.openmm.org/7.4.0/userguide/theory.html#periodictorsionforce

image

jchodera commented 4 years ago

We should likely be using all periodicities n = 1 ... 6, at the very least.

maxentile commented 4 years ago

We should likely be using all periodicities n = 1 ... 6, at the very least.

Agreed!