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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. 14171 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: 77159 80892 from 55874, around 46K 42K more remaining.
     

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