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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83E\uDD45 Goals

  • Updates from MolSSI

  • Infrastructure needs/advances

  • Throughput status

    • Openff dipeptides torsiondrives v2.1: 25/26 TD complete

      • a single calculation not getting any workers (?)

    • OpenFF Protein Capped 1-mer Sidechains v1.1: 29 to 36/46 TD

      • CC submitted a revised version last week with modified initial structures

    • SPICE PubChem Set 1 Single Points Dataset v1.2: 128 are consistent errors with SCF convergence or MBIS charge convergence, can be moved to end-of-life

    • SPICE PubChem Set 2 Single Points Dataset v1.2: From 40538 to 84398 calcs, making progress, a bit slowed down in the last few days (used to be around 8K - 10K calcs a day, dropped to 4K a day)

  • User questions/issues

  • Science support needs

\uD83D\uDDE3 Discussion topics

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Item

Presenter

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✅ Action items

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⤴ Decisions

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