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Notes

Updates from MolSSI

Infrastructure advances


Throughput status

  • OpenFF Protein Capped 3-mer Backbones v1.0 - 2/54 TDs complete. 220051 from 196000 opts in last week.

  • RNA Single Point Dataset v1.0: 4489 calculations x two QC specifications (our default, and wb97m-d3bj/def2-tzvppd)

    • default - 3479/8978 (2 * 4489 since functional and dispersion calcs were split)

    • wb97m-d3bj/def2-tzvppd - 0/4489

    • if we give enough workers like spice most of the jobs will be done in a day

User questions/issues

Science support needs

Action items

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