Page Comparison

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23 Oct 2020

Participants

• David Dotson

• Trevor Gokey

• Joshua Horton

• Ben Pritchard

Goals

• New advancements

• New submissions

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

  • JH: Protein Fragments Optimizations (resubmit with version bump, constraint indices 1-based)

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

  • TG: Enamine REAL subset Optimization

• Upcoming infrastructure improvements

  • STANDARDS-based versioning #137

  • Dataset index on qca-dataset submission #147

• 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.)

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