2020-12-04 QCA Submission Meeting notes

Date

04 Dec 2020

Participants

• David Dotson

Goals

• New advancements

  • PCM-based implicit solvent pathway

• New submissions

  • SB: OpenFF BCC Refit Study COH (submitted!)

  • PB: Genentech OptimizationDataset (in preparation)

  • JH: (ANI, ANI1Cxx) (ready to submit when desired)

  • DD: PEPCONF OptimizationDataset (submitted!)

    • Can we identify why it appears to be progressing slowly?

  • DD: Jessica Maat’s Phenyl resubmission (submitted!)

  • PA/JH: Protonation/tautomer state enumeration dataset (ready for review/ needs name update)

  • DD: Run MM on the sandbox dataset (submitted!)

• Compute bottlenecks

  • Do we need to pursue more compute?

  • Open discussion on strategies for meeting user timelines, managing expectations.

• Upcoming infrastructure improvements

  • STANDARDS-based versioning #137

  • Dataset index on qca-dataset submission #147

  • Local Optimization executor

  • Do we need to change the index system we use for molecule submissions?

  • More targeted error cycling; what else do we need in the report for decision-making?

• Upcoming science support

  • Enforced c1 symmetry in psi4 is almost ready

• Larger advances

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

  • Benchmarking (dashboard, etc.)

Discussion topics

Action items

Decisions