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openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
http://openforcefield.org
MIT License
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Support version 0.5 of SMIRNOFF vdW section #1731

Closed mattwthompson closed 9 months ago

mattwthompson commented 9 months ago

Is your feature request related to a problem? Please describe.

Now that https://github.com/openforcefield/standards/pull/55 is merged, there is an update to the vdW section that (only!) adds LJPME. The toolkit should look to support this.

Describe the solution you'd like

Allow periodic_method="Ewald3D" as a value at the API level, also parse from corresponding OFFXML files.

Describe alternatives you've considered

None

Additional context

I earnestly hope this is a smoother process than https://github.com/openforcefield/openff-toolkit/pull/1679 - and since it requires no changes to defaults nor up-/down-conversions, I expect it will be.