qubekit / QUBEKit

Quantum Mechanical Bespoke Force Field Derivation Toolkit
https://blogs.ncl.ac.uk/danielcole/qube-force-field/
MIT License
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Update plugins to work with interchange #381

Open jthorton opened 1 year ago

jthorton commented 1 year ago

In order to work with interchange and the latest openff toolkits we need to update our plugins to follow the new interchange format. Local coordinate site virtual sites might be the most difficult to support.

mattwthompson commented 11 months ago

In recent versions, I'm moving it away from using LocalCoordinatesSite except for complicated cases that are hard to work out by hand.

I need to document this when the transition is complete, but off the top of my head

Depending on the chemistries being studied, this might be possible now or soon.