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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83E\uDD45 Goals

\uD83D\uDDE3 Discussion topics

Item

Notes

Updates from Molssi

Infrastructure needs/advances

Throughput status

  • OpenFF Protein Capped 1-mer Sidechains v1.2 - 42/46 TDs

    • 2400+ new optimizations

    • CC submitted updated v1.3

  • SPICE PubChem Set 2 Single Points Dataset v1.2: 121428 from 121383, almost complete, around 100 remaining.

    • 100 incomplete, jobs stuck?

  • SPICE PubChem Set 3 Single Points Dataset v1.2: 95725 from 69397

    • 20K calcs in one week, slow throughput as the week before

User questions/issues

  • DD pushed Pubchem set 4 to compute as set 3 is nearing completion.

  • Jessica may submit a small set of torsion scans ( around 100) and corresponding optimization set (100 * 50 confs)

Science support needs

 

✅ Action items

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⤴ Decisions

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