2022-07-27 Thompson/Wagner Check-in meeting notes

General updates

• EP comments/check in?

  • MT – I’m not going to put additional work into either EP, I don’t think this is a good use of our resources at this time.

  • JW – Not sure if a spec bump is needed. If we clarified that “not specified” = “isotropic” then I don’t think there’s an urgent need to press this right now. Though there is currently a dangling mention of long_range_dispersion in the spec that will need correction.

• Let’s schedule check-in with Lily next week

  • Scheduled for Tuesday 3-4:30 PM

• RC status

  • Fixed conda tests and split off new branch for 0.10.X line

  • Want to get insertion code handling going, squelch OE stereo warnings, fix “missing interchange=optional” messaging

Vsites debugging

(had a working session, root cause of vsite explosions in openmm seemed to be mismatch between particle ordering when converting topology to openmm and when making the openmm system)