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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 0005 #30

Closed mattwthompson closed 2 years ago

mattwthompson commented 2 years ago

Resolves #29

jchodera commented 2 years ago

I still think it's a mistake to leave fixing the other issues identified in https://github.com/openforcefield/standards/issues/29#issuecomment-1046067143 to a future 0.5, since it will mean that we have to write code that upconverts 0.3 to both 0.4 and to 0.5, and 0.4 to 0.5 (where PME would be renamed to more accurately reflect the fact that this tag has nothing to do with PME but in fact indicates Ewald with a specified boundary condition is the correct reference method).

Is the plan to immediately propose the 0.5 version with the appropriate naming convention changes (e.g. PME -> Ewald3D-ConductingBoundary) and keyword changes (method -> periodic_potential), along with the extensions to specify specific reaction field functional forms and keywords? What's the plan here?

davidlmobley commented 2 years ago

@jchodera I think Matt is open to alternate proposals, but unless there ARE alternate proposals, we have to move forward with what we have, since we clearly need to resolve the present ambiguity. What do you propose instead?

jchodera commented 2 years ago

What do you propose instead?

34

mattwthompson commented 2 years ago

It appears #34 has the momentum (which I am excited about!) so I'll close this now. Can revisit if anything changes.