2025-03-26 Thompson/Wagner Check-in meeting notes

MT

• Symposium logistics - Hard to know what’s going on. Is it just one day? When to fly in?

  • JW – Do book flights in, aim for thursday, early enough to make dinner (6 PM - 11? PM) if possible.

  • JW – Book thursday and friday night hotel, but not prepaid in case retreat happens and begins Fri night. I’ll post my lodging once I have it booked.

  • JW – Book flexible far for the flight home, aim for Saturday

  • MT – Ok, I’ll wait until end of day to hear from Karmen about retreat.

JW

• Interchange.to_pdb not roundtrippable / BMorales report. Possible fixes? Would need to deconflict with vsites behavior.

  • JW – I could open an issue if this has mrit

  • MT – Interchange.to_pdb can never fully mirror toolkit topology PDB writing behavior because of vsites. But interchange.to_pdb with no vsites should have same behavior as writing via toolkit - will need tests incl

    • barbara’s example

    • Possibly another one with multiple mols

  • Also consider how to have smooth/nonsurprising behavior when vsites ARE present

    • When an interfchange WITHOUT vsites is written to PDB, it should have the same output regardless of whether include_vsites is true

  • Opened https://github.com/openforcefield/openff-interchange/pull/1192

• Long range zenhubbing/known upcoming migrations?

  • Defer to future meeting