2023-10-24 alchemiscale Working Group meeting notes

Participants

Goals

• alchemiscale.org user group

  • user questions / issues / feature requests

  • compute resources status

  • current stack versions:

    • alchemiscale: 0.2.1

    • gufe: 0.9.4

    • openfe: 0.13.0

    • perses: protocol-neqcyc

    • openmmforcefields: 0.12.0

• openmmforcefields 0.12.0 deployed to alchemiscale.org under build v0.2.1-2

  • should allow for custom OFFXML in FF fields for Protocol Settings

• IP : Protein-ligand benchmarks working group update

• IP : feflow development:

• alchemiscale development : sprint ends today: next sprint spans 10/25 - 11/6

  • 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

Discussion topics

Action items

Decisions