2022-09-27 Meeting notes

Updates from MolSSI

• None

Infrastructure advances

• None
  

Throughput status

OpenFF Protein Capped 3-mer Backbones v1.0

• Opts: 277295 → 289670

• TDs: 6 → 12

• JW: Do you know why this sudden uptick in completions?

  • CC: We de-prioritized this set before, that might be the reason. Also, the rotation issue with geometric is still in the works.

User questions/issues

• PB: Issue with MBIS failures raised on psi4 tracker.
  

• CC: Any new datasets coming in?

  • PB: I have to submit one but may do so in one or two weeks. PTM set from SPICE may come in soon. Other than that I don’t anticipate any.

Science support needs