2020-10-30 QCA Meeting notes

Date

30 Oct 2020

Participants

• David Dotson

Goals

• New advancements

• New submissions

  • HJ: Theory benchmarking datasets with B3LYP-D3BJ/def2-TZVPPD and B3LYP-D3BJ/6-31+G

  • SB: OpenFF BCC Refit Study COH

  • JH: Protein Peptide Fragments Constrained

  • JH: (ANI, ANI1Cxx), ANI2x submissions

  • TG: Enamine REAL subset Optimization

  • DD: Unconstrained Protein Fragments

  • DD: PEPCONF OptimizationDataset

  • DD: Jessica Maat’s Phenyl resubmission (in preparation)

  • DD: MM/ML on unfragmented JACS set (blocked)

• Upcoming infrastructure improvements

  • STANDARDS-based versioning #137

  • Dataset index on qca-dataset submission #147

  • Ambertools pinning #149

• Upcoming science support

  • Selection of TorsionDrives from a dataset by SMARTS matching (prototyped; need PR into QCSubmit)

  • PCM-based implicit solvent pathway

  • ESPs and wavefunction storage

• Larger advances

  • Automated FF coverage gap identification, torsion prioritization, submission generation

  • Benchmarking (dashboard, etc.)

Discussion topics

Action items

Decisions