2024-05-06 Lead Team Meeting Notes

General updates

• MShirts thing

  • JW – Doesn’t seem like we have strong objections so I’ll say yes.

• Gov board meeting Weds

  • JW – I’ll clean up the current one, but it doesn’t look like I’ll make substantive changes to our shared understanding (I’ll porbably just lay out a package-specific roadmap.

  • LW – Sounds good

• JW – Next steps for OMMFFs? (I propose we sync with OpenFE leadership on what our needs are, and then decide whether we push JC to maintain it, or plan for no support/a GAFF pathway through interchange)

  • Will add to agenda for wedesday

• JW – Bespokefit draft sent to JE

  • JW will follow up with JE asynchronously

Rollover items

• Followups on PDBFixer wishlist?

  • Next steps are at the PM level, will add to agenda for Wednesday

Roadmap/annual meeting prep

• LW – has been sick, progress slower than desired. Also mostly prioritising Alchemistry talk, expected to overlap with annual meeting slides though

• LW – could use feedback on how much to talk about protein FF (min)

  • past year of progress has mostly been many, many iterations of trying to fix the same problem

  • JW – I think 2 min is good (keep it all pretty shallow, the important thing that people need to hear is “it’s not done yet, here are our upcoming plans”)

  • Current proposed breakdown:

    • Past year: 12 min total?

      • Sage 2.2: 2 min

        • Free energy benchmarks / Interchange / Alchemiscale: 1 min

      • Torsion multiplicities: 1 min?

      • NAGL: 2 min

      • Biopolymer FF: 2 min?

      • Virtual sites: 2 min?

      • Polarizability: 1 min?

      • DEXP work: 1 min?

      • BeSMARTS: ? (LW will ask Trevor)

• JW – DD cleared me to make the following statement:

  • “excluding ligands with charge changes, we can get through our all the targets in our protein ligand benchmark set in under two weeks”

• JW – Major infrastructure topics that might be worth mentioning are…

  • Interchange becoming increasingly capable w/ component import and system combination.

    • JW will have MT update graphic from last year

  • Docs are getting better/integrated examples page

  • Alchemiscale/openFE interface (“Interoperability”) is chugging along

  • Virtual workshop series - Attendance between doubled and tripled, video uploads coming soon.

    • LW – Any record of which countries people came from?

    • JW – They’re very incomplete - You can take a look at affiliations/emails here https://docs.google.com/spreadsheets/d/1gRiSdYrIrVpkaPaqwZ1imloDR_HxB25APsE20DfYFZ8/edit#gid=356821842