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Add support for additional functional forms for vdW interactions

Open bannanc opened this issue 7 years ago • 2 comments

This is a duplicate of smarty issue#161, but we are trying to get all relevant issues here instead of in the smarty repository when possible.

We currently only support Lennard-Jones interactions, but it would be easy to generalize NonbondedForce beyond this to support Morse, Buckingham exp-6, Halgren buffered 14-7, and other functional forms.

Suggestions in https://github.com/open-forcefield-group/smarty/issues/221

bannanc avatar Apr 26 '18 01:04 bannanc

We have extended the SMIRNOFF spec to support this via the vdW section, though we have yet to implement support for functional forms beyond Lennard-Jones 12-6 in the toolkit.

I'll leave this issue open to remind us to implement additional functional form support.

jchodera avatar Apr 21 '19 16:04 jchodera

ref https://github.com/openforcefield/standards/issues/46

mattwthompson avatar Aug 03 '23 17:08 mattwthompson