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Allow periodicity > 1 in torsion term? #1

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maxentile opened this issue Feb 17, 2020 · 2 comments

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maxentile commented Feb 17, 2020

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

maxentile assigned yuanqing-wang

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jchodera commented Feb 18, 2020

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

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maxentile commented Feb 18, 2020

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

Agreed!

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Ensure potential energy terms are defined consistently #8

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