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\uD83D\uDDD3 Date

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Item

Notes

Updates from MolSSI

Infrastructure advances


Throughput status

  1. New OpenFF sets from Jessica:

    • OpenFF multiplicity correction torsion drive data v1.1 - 92/99 TDs done in v1.0, remaining errors were either due to in-ring torsions and strong internal Hbonds. PB made a new submission after getting feedback from Jessica. Total torsion scans would be 131 on the new set, which includes the previous 99 as well.

  2. New OpenFF sets from Chapin:

    • OpenFF Protein Capped 1-mers 3-mers Optimization Dataset v1.0 - remaining 3 were geometric convergence errors, moved to end-of-life.

    • OpenFF Protein Capped 3-mer Backbones v1.0 - 0/54 TDs complete. 91884 from 19493 opts in last two weeks. May need deeper inspection.

  3. SPICE sets: around 73K calcs last two weeks

    • SPICE PubChem Set 4 Single Points Dataset v1.2: 20 persistent errors, 6 stale jobs.

    • SPICE PubChem Set 5 Single Points Dataset v1.2: 122976 from 80892, around 21 errors and 153 stale jobs (incomplete).

    • SPICE PubChem Set 6 Single Points Dataset v1.2: 31041 from 0, 92K remaining

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