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Item

Presenter

Notes

preliminary fitting result update

HJ

https://openforcefield.atlassian.net/wiki/spaces/FF/blog/252936253/Preliminary%2BValence%2BParameter%2BRe-fitting%2Bv1.2.0-preliminary%2BUpdate

benchmarking relative to QM discussion (general)

DLM asking

Frank Pickard interested in discussing QM level of theory/perhaps assisting.

...

  • Valence people – Estimate for runtime? – 4 days

  • Phys prop people – Estimate for their runtime?

    • Do we want to do a nonbonded refit? For some clearly improvable set of atoms?

      • Probably not

    • We won’t plan on nonbonded refitting to happen for the 1.2.0 release

Action items

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Decisions