2023-10-03 alchemiscale Working Group meeting notes

Participants

Goals

• alchemiscale.org user group

  • user questions / issues / feature requests

    • DD : hif2a issues resolved?

    • JS : residue protonation issues

  • compute resources status

  • current stack versions:

    • alchemiscale: 0.2.0

    • gufe: 0.9.4

    • openfe: 0.13.0

    • perses: protocol-neqcyc

• DD : gufe#184 - openmmforcefields next release?

• IP :

  • Protein-ligand benchmarks working group update

  • Protocols migration to

• alchemiscale development : current sprint spans ends 10/9

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

  • coordination board : alchemiscale : Phase 3 - Folding@Home, new features, optimizations, targeted refactors

    • call for volunteers for available issues

  • alchemiscale 0.3.0 milestone:

  • alchemiscale-fah: 0.1.0 milestone

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

• new discussion items from ASAP roadmap: https://asapdiscovery.notion.site/Computational-Chemistry-Core-alchemiscale-related-roadmap-9052f215437246f9be4a11abd10f6d71

Discussion topics

Action items

Decisions