2024-07-17 Meeting notes

• MT – Had PTO and several other high priority tasks. So not much progress. Saw some movement on QCSubmit - Will things there be changing?

  • BW – The caching funcitonality shouldn’t affect yammbs (but may make it faster if you want to try)

  • JW –

  • https://github.com/openforcefield/openff-qcsubmit/pull/288/files/7e0882db125204d3e6eedad137eb638af2345bda..f946c7e95539901c8c6e598ebaed0d2af4c3ea95 ?

  • (…)

  • MT – Not a big deal if this changes my serialized output, but would like to know if things will break and when

  • JW – I think low odds this breaks somehting in YAMMBS (25%ish). Earliest QCSubmit release could be out is Friday.

Trello

https://trello.com/b/dzvFZnv4/infrastructure

General discussion

• LW – Using YAMMBS has been pretty great - Recently had to refit 2.2 after finding some problems with angles, and this made it super easy to validate. Thanks a million.

  • MT – Could I get an update on upcoming FF releases?

  • LW – PB realized that 2.1.0 and later have problems with linear angles not being linear. So 2.2.1 is a patch release on 2.2.0 where those are set to linear, and some other minor refits.

  • LW – There was also a recent false scare where I thought 2.1.0 had totally screwed up condensed phase props, but that turned out to be incorrect.

  • LW – BW is working on a 2.3 that expands torions, and does a nonbonded refit.

  • MT – Any news on 3.0/protein FF/bigger picture stuff?

  • LW – No significant news on 3.0/proteins. Nagl improvements coming with lookup table for small mols.

  • JW – SFEs are a top priority item with OpenFE, but we know that they’re kinda stalled until they finish hiring.

  • LW – Yes, at least a month.

  • MT – Yes, this would be great, but it’s not weighing on my mind.