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openforcefield / standards

A repository of the standards employed across the Open Force Field Consortium.
https://openforcefield.github.io/standards
MIT License
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OFF-EP-0010 #61

Closed lilyminium closed 3 months ago

lilyminium commented 5 months ago

Fixes #60 Resolves #59

This PR:

As John pointed out, a dihedral angle from i-j-k-l should evaluate the same as from l-k-j-i, at least using our definition. I'm 99% sure that this should always be the case, and also briefly checked was true at least for OpenMM -- but thought it may be worth including the warning anyway just in case there's engines where for any reason this is not the case.

mattwthompson commented 4 months ago

I'm removing myself as a reviewer as I'm not a member of the committee. I glanced through the linked notes from the September meeting and don't think there's an explicit call-out for what to do when a member of the committee submitting their own proposal. (Still, I figure that it's reasonable to assume an author approves of their own work and 3/3 counts as 4/4.)

In passing my, feedback on the "auto" section is positive and I'm confused about the directionality section for reasons other than this change (namely that I haven't thought through it).

lilyminium commented 3 months ago

Changed the notation -- thank you for the reviews, everyone!