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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\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

Time

Item

Presenter

Notes

Ben Pritchard

  • QCFractal/QCPortal new features





✅ Action items

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⤴ Decisions

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