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• Jeffrey Wagner

• David Dotson

• David W.H. Swenson

• Irfan Alibay

• Iván Pulido

• John Chodera

• Richard Gowers

• Ken Takaba

• Mike Henry

Recording: https://drive.google.com/file/d/1f7tfA6gQVLwH1RCAWJdCRAiEVw2BOgeR/view?usp=sharing

Goals

• alchemiscale.org user group

  • user questions / issues / feature requests

  • compute resources status

  • call for new users

• User stories review - gap analysis

• JC : extends support in RelativeHybridTopologyProtocol and NonEquilibriumCyclingProtocol

• IA : benchmarking results for OpenFF 2.1 vs. 2.0

  • p38 discrepancy; conclusions?

    • IA: reported to OpenFF as per DM’s suggestion - not expecting a response?

    • Results here: https://github.com/orgs/openforcefield/discussions/24

• DD : OMSF Symposium retrospective

  • appears to be interest from industry players; how best to engage to maximize impact vs. effort?

  • academic users interested in their own deployments?

• IP : Protein-ligand benchmarks repo

  • Ken updates/discussion on current state

  • IP updates on new task force group

• alchemiscale development sprints: begins tomorrow, spans 5/31 - 6/12

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

  • alchemiscale 0.1.3 milestone:

    Github link macro
    link https://github.com/openforcefield/alchemiscale/milestone/6

  • alchemiscale 0.2.0 milestone:

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

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

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

  • create/nominate new cards for inclusion in this sprint

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•  John Chodera will coordinate with Irfan Alibay and Jenke Scheen on network-builder approaches
•  Iván Pulido will organize an initial meeting for the PLB working group; would begin with triage of issues in current state

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