Update for `smirnoff_plugins` 2023

openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

MIT License

55 stars 18 forks source link

Open mattwthompson opened 1 year ago

mattwthompson commented 1 year ago

Provide a brief description of the PR's purpose here.

Notable points that this PR has either accomplished or will accomplish.

[ ] Update for smirnoff_plugins 2023
[x] Update Interchange to work with a force field with no Electrostatics or vdW handlers but a non-bonded plugin that "acts as" a vdW handler

mattwthompson commented 1 year ago

I have no idea why this value differs by ~35

>>> -4.305625e-05 / -1.19950291e-06
35.8950775700911