2022-08-10 All-hands meeting notes

General updates

• Annual meeting was a success, just about everything was prepared by new lead team, with an intro from Mobley.

  • Youtube (with manually-annotated subtitles - Thanks Diego!!): https://www.youtube.com/watch?v=Jw1iVjHkRPM

  • 

  • Zenodo (video and slides): https://zenodo.org/record/6774452

  • Followup workshops will be scheduled for September, should be announced in the coming weeks

• Annual report was sent out, governing board gave helpful feedback so Mobley is helping with revisions.

• The Shirts+Chodera labs released PyMBAR 4.0.0, with major improvements and some API breaks.

• Toolkit 0.11 is basically release-ready, working on updates to rest of ecosystem

• BespokeFit is being updated to check for connectivity rearrangements in torsiondrives

• Matt is working on finalizing some vsite/particle indexing behavior in Interchange

• Matt is also working on updating our ecosystem for the new OpenFF toolkit release, the main-line use of Interchange, and the PyMBAR update.

• David Dotson is working hard to coordinate efforts with Chodera lab and OpenFE, to get us set up to run free energy calculations on Folding@Home.

  • For overview of efforts, see progress tracker here

  • A lot of effort (mostly from Chodera lab and OpenFE) is going into protein-ligand dataset standardization+formatting. See PR here for details.

• David Dotson is also working on preparing our QC-interfacing packages for the upcoming API-breaking release of QCFractal.

• BSwope has contacted us to share an analysis of FF discrepancies performed at Genentech. Will likely happen at a FF release call in September.

• Lee-Ping is preparing a new GeomeTRIC release - Check out this PR for the major changes. Expected to merge in ~1 day.