2023-04-18 Protein-ligand benchmarks meeting notes

Participants

Goals

• DD : alchemicale v0.1.0 released!!! 🎆

  • deployed to https://api.alchemiscale.org

  • first user credentials issued to:

    • Meghan Osato : openff

    • Jenke Scheen : asap

    • Irfan Alibay : openfe

  • compute services ready for Lilac GPU hosts servicing all scopes

    • question on OE license restrictions

• RG : openfe release status with latest RelativeHybridTopologyProtocol

• DD : current sprint - ends 4/24

  • architecture overview : https://drive.google.com/file/d/1ZA-zuqrhKSlYBEiAIqxwNaHXvgJdlOkT/view?usp=share_link

  • alchemiscale 0.2.0 milestone:

  • coordination board : alchemiscale : Phase 2 - User Feedback and Documentation

  • updates on In Review, In Progress, and Available cards

Discussion topics

Discussion topics

Action items

Decisions