2023-10-17 alchemiscale Working Group meeting notes

Participants

Goals

• alchemiscale.org user group

  • user questions / issues / feature requests

    • DD : hif2a issues resolved?

    • MO : ambertools charging issue

    • JS : asap-alchemy analysis of results from alchemiscale execution

      • https://docs.alchemiscale.org/en/latest/tutorials/demo/Alchemiscale%20Demo.html

  • compute resources status

  • current stack versions:

    • alchemiscale: 0.2.1

    • gufe: 0.9.4

    • openfe: 0.13.0

    • perses: protocol-neqcyc

• alchemiscale development : current sprint spans 10/11 - 10/23

  • 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

  • review Completed cards

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

• DD : gufe#184 - openmmforcefields next release?

• IP :

  • Protein-ligand benchmarks working group update

  • Protocols migration to

Discussion topics

Action items

Decisions