Throughput status | 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.
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.
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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