Clarify improper definition in spec, including figure illustrating torsions

openforcefield / standards

A repository of the standards employed across the Open Force Field Consortium.

https://openforcefield.github.io/standards

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Clarify improper definition in spec, including figure illustrating torsions #65

Open jchodera opened 2 months ago

jchodera commented 2 months ago

The current definition of improper torsion of improper torsions appears to not be fully explicit in specifying exactly which torsions the improper functional form is applied to. A diagram would also help substantially, since the ordering of atoms is not obvious (e.g. atom index 2 is the central atom).

pavankum commented 2 months ago

Slightly off topic but I love @lilyminium 's table of impropers, https://github.com/lilyminium/improper_orders.