2023-05-30 alchemiscale working group meeting notes

Participants

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?

• 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?

• 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:

  • alchemiscale 0.2.0 milestone:

  • 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

Discussion topics

Action items

Decisions