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Item | Notes |
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Updates from MolSSI | |
Infrastructure 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 - 92/99 TDs done.
New OpenFF sets from Chapin: SPICE sets: around 63K calcs last week SPICE PubChem Set 4 Single Points Dataset v1.2: From 34 remaining to 26. SPICE PubChem Set 5 Single Points Dataset v1.2: 77159 from 55874, around 46K more remaining.
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