2025-01-28 QCA dataset submission meeting

Dataset submission walkthrough

QCA-Dataset-Submission Repository See README “User Quickstart”

Dataset Submission Standards

Consider Chapin’s submissions:

2021-11-18-OpenFF-Protein-Dipeptide-2D-TorsionDrive
2022-02-10-OpenFF-Protein-Capped-1-mer-Sidechains
2022-05-30-OpenFF-Protein-Capped-1-mers-3-mers-Optimization
2022-05-30-OpenFF-Protein-Capped-3-mer-Backbones
2023-02-06-OpenFF-Protein-Capped-3-mer-Omega
2024-03-26-OpenFF-RNA-Dinucleoside-Monophosphate-TorsionDrives-v1.0

• Constrained optimization keywords

  • https://docs.openforcefield.org/projects/qcsubmit/en/stable/api/generated/openff.qcsubmit.datasets.OptimizationEntry.html#openff.qcsubmit.datasets.OptimizationEntry.add_constraint