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Participants

Goals

  • Review OpenFF compute resources with Chapin

  • Review QCA datasets with Chapin

  • Discuss feasibility of future peptide datasets

Discussion topics

Item

Notes

Compute resources

  • What are OpenFF’s available compute resources? Are there shared allocations on e.g. XSEDE or is everything run on local/institutional resources?

  • For shared resources, what is the process for approving for QM calculations?

Status of peptide datasets

  • Peptide unconstrained Optimization dataset. Looks like 6689/6709 complete from this PR.

  • Peptide TorsionDrive dataset. Looks like 823/845 complete from this PR.

  • PEPCONF dataset. Looks like 2892/7560 complete from this PR.

  • Is there documentation on how the conformations were chosen for Dave Cerutti’s datasets?

  • Are we planning to troubleshoot errored calculations or are these datasets complete enough as is?

Expense of QC datasets

  • What is the expected cost (in wall time or core-hours) of each conformation in an Optimization dataset and a 1-D TorsionDrive dataset? How does cost scale with number of atoms or electrons?

  • How do you decide the number of conformations per molecule?

  • What is the cost of a 2-D TorsionDrive? Is a 2-D TorsionDrive with spacing N-by-N equivalent to N 1-D TorsionDrives with spacing N?

  • What is the expected cost of including an implicit solvent model, e.g. PCM?

Feasibility of peptide datasets

  • 20 canonical amino acids + 7 alternate protonation/tautomers

  • 1-D TorsionDrives of backbone torsions and χ1 for all dipeptides

  • 1-D TorsionDrives of backbone torsions and χ1 for subset of Ace-X-Y-Z-Nme tetrapeptides

  • 2-D TorsionDrives of backbone torsions for subset of dipeptides

Action items

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Decisions

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