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• David Dotson

• Jenke Scheen

• David W.H. Swenson

• Irfan Alibay

• Levi Naden

• Meghan Osato

• Mike Henry

• Jeffrey Wagner

• John Chodera

• Iván Pulido

• Joshua Horton

Recording: https://drive.google.com/file/d/1Nw96XZ5dBOo-HaxrnEP76DmMV4MFHyR4/view?usp=drive_link

Goals

• alchemiscale.org user group

  • user questions / issues / feature requests

  • compute resources status

  • call for new users

  • current stack versions:

    • alchemiscale: 0.1.3

    • gufe: 0.9.1

    • openfe: 0.11.0

    • perses: protocol-neqcyc

• JC : how a Protocol could be launched on a node that has multiple GPUs available in a manner that it could launch multiple processes via e.g. MPI to reduce wall clock times

• JC : protein-mutation Protocol in perses

• DD : alchemiscale-k8s:

  Github link macro
  link https://github.com/datryllic/alchemiscale-k8s extended false

  • been working with Ian Kenney on expanding the footprint of alchemiscale to commercial entities, add to long-term sustainability of alchemiscale and the broader openfe ecosystem

• IP : Protein-ligand benchmarks working group update

• alchemiscale development : sprint started 7/26 runs till 8/7

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

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

  • alchemiscale 0.2.0 milestone:

    • Github link macro
      link https://github.com/openforcefield/alchemiscale/milestone/4

  • alchemiscale 0.1.4 milestone:

    Github link macro
    link https://github.com/openforcefield/alchemiscale/milestone/7

  • 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

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