2022-07-12 Protein-ligand benchmarks meeting notes

Participants

Goals

• DS : Storage and serialization working group update

• MH : ProtocolSettings taxonomy working group update

• DD : protein-ligand-benchmark - 0.3.0 update

  • blocked by protein-ligand-benchmark#52 - IA update

  • discussed the value of resurrecting original networks where possible - seeking formal decision

• DD : Gromacs support - OpenFF needs followup

  • what was the conclusion on OpenFF’s needs for gromacs support? Near term?

• JC : advantages of using data across transformation runs for DG calculation vs. treating them as separate samples

• DD : fah-alchemy - current board status

  • fah-alchemy : Phase 1 - MVP

  • 7 weeks out from 9/1 deadline for biopolymer benchmarking

Discussion topics

Action items

Decisions