2021-08-30 Benchmarking workshop prep meeting notes

Summary

• Notebook:

  • LD – Worked last week with DD, DH, DM to prepare the following notebook

  • LD – Identified a weak torsion in openff-1.3.0. This notebook shows how to use the public dataset to find the bad torsion by counting violations.

  • LD – 2 fill-in-the-blanks for users to participate. Will give them 5 min break each

• Schedule

  • Slides (< 1 hour)

    • LD – Short summary

    • DH – Protein-ligand benchmarking (up to 25 minutes, including some time for feedback)

    • LD – Small molecule benchmarking (up to 25 minutes, including some time for feedback)

  • Live notebook (rest of time)

    • LD – Live notebook

• LD – Slides are 90% done

• DH – I’m more like 80%. I’m planning to focus on the differences between OpenFF versions.

Technical needs