2022-11-09 All-hands meeting notes

Owned by Jeffrey Wagner, created
Last updated: Nov 09, 2022 by Chapin Cavender
2 min read

Participants

  • @Jeffry Setiadi

  • @Chapin Cavender

  • @Jeffrey Wagner

  • @David Mobley

  • @Daniel Cole

  • @Matt Thompson

  • @Diego Nolasco (Deactivated)

  • @Pavan Behara

Discussion topics

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Notes

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Notes

General updates

  • OFFTK 0.11.2, 0.11.3 release - No radicals, update for new pint

  • Almost ready to bring our fitting stack forward to biopolymer toolkit, just need a forcebalance release. Plugins still wont' work until we’re done with the interchange plugin project.

    • PB – Is CC using 0.11?

    • CC – No, I’m using 0.10.X. This works because we’re loading capped peptides from QCA.

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  • Followup workshops are complete! Two of them (PTMs and interchange) are up on youtube and zenodo. One more is being edited for upload.

  • We’re working on the survey for next year - Planning to run these annually in last part of year, so we can begin the next year with roadmap planning

    • DN – Post about workshop videos on twitter/LinkedIN

    • DM + JW – Yes

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  • The OpenMM 8 beta is available. Feel free to check it out. No major API changes as far as I can tell, seems to mostly be adding ML stuff.

    • MT – I ran interchange’s current test suite and examples, found some stuff that looked a little weird, but nothing critically broken and I think OpenMM 8 is good to go.

  • Chapin’s “null model” fit converged - Includes peptide training data but no protein-specific parameters.

    • CC – Running the protein-SMIRKS fits, one week in.

    • DN – This is great news!

  • We’re continuing work with OpenFE and the Chodera lab to make the F@H interface. Tentative deadline is next Tues, though that may be pushed back again.

  • DM – Simon Boothroyd is potentially going to start being involved with OpenFF again. Roivant has reorganized in a way that may free him up to get involved with OpenFF science projects. So you may start seeing him around again. He’s particularly interested in helping out with publications.

  • DN – Re: Papers - KCJ asked me for a preprint of one paper, but we didn’t have it. I’d really like you to put out preprints when you’re publishing!





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