2022-11-09 All-hands meeting 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.

• 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

• 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!

  • JW – That may actually be a contractual requirement depending on exactly what people signed in their fellowships/contracts.

  • DN – There’s a publishing protocol that should have all this laid out for you.

  • /wiki/spaces/OFFO/pages/131727470