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• David Dotson

• John Chodera

• David W.H. Swenson

• James Eastwood

• Jenke Scheen

• Meghan Osato

• Jeffrey Wagner

• Levi Naden

Recording: https://drive.google.com/file/d/1LgkvkHJ7XSz7YqlRgwo5clM2Kfw976xj/view?usp=sharing

Goals

• alchemiscale.org user group

  • user questions / issues / feature requests

  • results to share?

  • compute resources status

  • call for new users

  • current stack versions:

    • alchemiscale: 0.1.4

    • gufe: 0.9.1

    • openfe: 0.11.0

    • perses: protocol-neqcyc

• DD : gufe#184 - openmmforcefields next release?

• IP : Protein-ligand benchmarks working group update

• alchemiscale development : current sprint ended 9/18; next sprint spans 9/20 - 10/2

  • worked with Swenson on Wednesday and identified mismatch between how we currently handle result storage in alchemiscale vs. how the gufe storage system is designed; makes more sense to refactor alchemiscale to align with this approach than to hack it in backwards

  • 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

  • review Done cards

  • 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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