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Notes

Updates from MolSSI

Infrastructure advances

Throughput status

  1. New OpenFF sets from Jessica:

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

    • OpenFF multiplicity correction torsion drive data v1.0 - 92/99 TDs done, remaining persistent errors.

  2. 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. 19493 opts done.

  3. SPICE sets: around 63K calcs last week

    • SPICE PubChem Set 4 Single Points Dataset v1.2: From 34 remaining to 26, most are persistent errors.

    • SPICE PubChem Set 5 Single Points Dataset v1.2: 80892 from 55874, around 42K more remaining.

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