2022-07-05 Protein-ligand benchmarks meeting notes

Participants

Goals

• DD : fah-alchemy - current board status

  • fah-alchemy : Phase 1 - MVP

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

  • first protocol is fah_alchemy.protocols.FAHNonEquilibriumCyclingProtocol, developing in parallel to perses.protocols.NonEquilibriumCyclingProtocol from components in perses

  • FAHScheduler and FAHExecutor development to follow

• MH : ProtocolSettings taxonomy working group update

• DS : Storage and serialization working group update

• DD : protein-ligand-benchmark - 0.3.0 update

  • blocked by protein-ligand-benchmark#52

  • attempt to retain original ligand networks / atom maps?

• JC : need for ProteinComponent to support multiple structures?

• DD : Gromacs support - initial protocols for OpenFF benchmarking

  • OpenFE plans for Gromacs protocols?

  • concerns with use of pmx, other alternatives?

Discussion topics

Action items

Decisions