2025-07-16 Thompson/Wagner Check-in meeting notes

MT

JW

• SMIRNOFF-proteins-in-Pontibus pseudo-sprint - https://openfreeenergy.atlassian.net/wiki/spaces/OT/pages/827719724/Pontibus+Protein+FF+validation+Protocol

  • Able to see project plan?

    • MT – Still no, I’ll respond to Irfan as much

• Re - Issue discussion this morning, it looks like InChi is fixed for small mols but not large. Your understanding as well?

  • MT – If you can reproduce this with a large molecule, please post in that issue and reopen it

• (Talked a bit about NAGL charges and fallback behavior if one charge assignment method fails, opened https://github.com/openforcefield/openff-interchange/pull/1262)