Page Comparison

General Updates

Jeffrey Wagner

5 min

• We’ve had sage RC1 and RC2. RC2 has behaved well and will become actual Sage release. Final Sage has green light, will go through technical review and be released in coming days.

• Interchange is seeking early users and testers – Allows post-assignment parameter modification, export to OpenMM and GROMACS

• OpenFF toolkit 0.10.0 released. Expect slight differences in energies.

• OpenFF-supported industry benchmarking is wrapping up. Janssen personnel are pushing to also include OPLS and Sage but this is beyond scope so they’ll be driving it.

Follow-up workshop update

Jeffrey Wagner

5 min

• September 1 and 8 at 7 AM Pacific / 8 AM Mountain / 9 AM Centra / 10 AM Eastern / 3 PM UK / 4 PM CET.

• First will be on Benchmarking, led by Lorenzo. Second will be on Bespoke Fitting, led by Josh Horton.

  • May include interactive parts, TBD closer to then. Sessions will be recorded and materials made available.

AM1 studies update

Connor Davel

25 min