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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 0004 #24

Closed mattwthompson closed 5 months ago

mattwthompson commented 2 years ago

Resolves #2

SimonBoothroyd commented 2 years ago

I think the problem is probably a bit more difficult than what is addressed in the OFF-EP. In general, the spec is not amenable to people being able to add new parameter handlers for experimentation mainly because of issues like this.

Namely, if I want to add a custom bond handler but also use constraints, then I will need to add a custom constraint handler as well instead of using the default constraints handler as it will raise an exception if <Bonds> is missing.

Similarly, one could say that the v-site handler could require both a vdW and an electrostatics handler as it stores parameters that require information from both. But then if I want to use a custom vdW handler, I'm now again required to either add an empty vdW handler, or implement a custom v-site handler.

So while I agree in principle with this PR, I think the larger ramifications it would have are problematic. This is probably a discussion that needs to be had on a call with all stakeholders involved.