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Item | Notes |
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General updates | Annual meeting was a success, just about everything was prepared by new lead team 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.
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