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Participants

Goals

Discussion topics

Item

Notes

Updates from MolSSI

Infrastructure needs/advances


Throughput status

  • New OpenFF sets from Jessica:

    • OpenFF multiplicity correction optimization set v1.0 - 400 opts, complete.

    • OpenFF multiplicity correction torsion drive data v1.0 - 99 TDs, seems to be stuck at 230 opts, need to dig in.

  • New OpenFF sets from Chapin:

    • OpenFF Protein Capped 1-mers 3-mers Optimization Dataset v1.0 - 423/759 opts complete.

    • OpenFF Protein Capped 3-mer Backbones v1.0 - 0/54 TDs complete.

  • SPICE sets: around 63K calcs last week

    • SPICE PubChem Set 4 Single Points Dataset v1.2: 122716 from 114606, 34 more remaining.

    • SPICE PubChem Set 5 Single Points Dataset v1.2: 55874 from 0, around 67K more remaining.

User questions/issues

  • PB: Can we pass custom basis sets to QCF?

Science support needs

Action items

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Decisions

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