2022-02-15 QC meeting notes

\uD83D\uDDD3 Date

15 Feb 2022

\uD83D\uDC65 Participants

• Pavan Behara

• David Dotson

• @Benjamin Pritchard

• Jeffrey Wagner

• Chapin Cavender

• Joshua Horton

• Simon Boothroyd

• Heejune Park

• Willa Wang

• Trevor Gokey

• @Yuanqing Wang

\uD83E\uDD45 Goals

• Updates from MolSSI

  • Ben’s introduction to new features in qcportal

• New submissions

  • CC’s `OpenFF Protein Capped 1-mer Sidechains v1.0` : 46 2D torsion scans

  • Modified submissions: SPICE sets v1.2 (pubchem sets in queue)

• Throughput status

  • OpenFF ESP Industry Benchmark Set v1.0: 13270/56054 ~24% from 12% last week

  • Openff dipeptides torsiondrives v2.0: 24/26 TD complete from 23/26 last week.

    • Stuck here, no change in # of optimizations for the last five days. Errors in scf convergence.

  • SPICE DES370K Single Points Dataset v1.0: 99% Complete! 3637 MBIS failures, moved to end-of-life.

  • SPICE Dipeptides Single Points Dataset v1.2: 22511/33K ~ 67% from 37% done

• User questions/issues

• Science support needs

• Infrastructure needs/advances

\uD83D\uDDE3 Discussion topics

✅ Action items

⤴ Decisions