2022-08-02 QC meeting notes

Updates from MolSSI

• BP – Quite busy with teaching and hosting events in the coming weeks. May miss some of these meetings

• BP – Two postdocs are lined up for MolSSI. One is here already - Reza Hemmati, another (from Dixon lab in Alabama)will start later. The other one will work on NIH grant.

Infrastructure advances

• JW – OFF toolkit 0.11 is basically launch-ready. We’re propagating out updates for the new version through our ecosystem so we can make simultaneous releases.

• BP – Still not done updating qcsubmit

  • JW – I’ll talk to Dotson about this when he’s back online next week.

• BP – We have a fellow interested in NEB and growing string methods, not sure if there’s overlap with OpenFF.

Throughput status

• 3-mer torsiondrives

  • Opts: 233710 → 247185

  • TDs: 2 → 4

• RNA single points

  • default opts 8864 → 8868 (100 error)

  • wb97m-d3bj/def2-tzvppd opts 682 →1603

User questions/issues

Science support needs