2022-08-23 QC Meeting notes

Updates from MolSSI

• BP: Done with bootcamps, working on reorg of qcf-next. Beta release will be out after that. Fun stuff with conda-forge!!

Infrastructure advances

• JW: Any idea when geometric will be out?

• PB – Looks like Heejune was working on NEB branch recently. Other than that, LPW said that he’d like to get the release out by the end of the month.

Throughput status

• OpenFF Protein Capped 3-mer Backbones v1.0

  • Opts: 251942 → 258812 → 262844 (4032)

  • TDs: 4 → 4 → 5

• RNA Single Point Dataset v1.0

  • default: 8864 → 8868 (100 error)

  • wb97m-d3bj/def2-tzvppd: 2538 → 3241 → 3468 (seems slow)

    • PB – May need more resources per node. I’ll check on this.

• SPICE sets with openff-default spec

  • SPICE DES370K Single Points Dataset v1.0: 0 → 186218

  • In queue:

    • SPICE Solvated Amino acids

    • SPICE DES Monomers

    • SPICE Dipeptides

    • SPICE Ion Pair

    • SPICE Pubchem set {1..6}

User questions/issues

Science support needs