2024-01-17 Thompson/Wagner Check-in meeting notes

General updates

• JW –

  • Aiming to make a Toolkit release with QCF >0.50 compatibility. There’s an API change where the client kwarg is removed from Molecule.from_qcschema. I could use advice on the best way to deploy without breaking things in prod. Thinking of doing a code search for from_qcschema in our code.

  • FYI - JM is planning to run virtual workshops in Feb and April, likely to be on

    • general usage (“What’s up with SMIRNOFF?” - bespokefit ligand + ff14sb port protein + openmmffs RNA sim)

    • System prep (how to get PDBs ready for simulation)

    • Vignette extravaganza (polishing up vignettes)

Trello