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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

      • can be moved to end-of-life

    • OpenFF Protein Capped 1-mer Sidechains v1.0: 29/46 TD

      • stuck at this

    • SPICE PubChem Set 1 Single Points Dataset v1.2: almost done, rest all are scf convergence errors except for two runs

    • SPICE PubChem Set 2 Single Points Dataset v1.2: 40538 calcs done, making progress

  • User questions/issues

  • Science support needs

\uD83D\uDDE3 Discussion topics

Time

Item

Presenter

Notes





✅ Action items

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⤴ Decisions

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