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Participants

• Diego Nolasco (Deactivated)

• David Dotson

• John Chodera

• Richard Gowers

• David Swenson

• Irfan Alibay

• Iván Pulido

• Mike Henry

• Jeffrey Wagner

Goals

• DD : protein-ligand-benchmark issue divide-and-conquer for milestone 0.3.0

• DD : any value in Transformation distinct from Protocol? Better to remove an abstraction layer?

• RG : ResultsNetwork - should individual transformations encode their own TransformationResult with some required attributes/fields?

• JC: Defining API points for free energy submission/execution

• IA (if time allows - low priority) - towards a defined means of storing historical free energy data

  • Post discussions with D. Hahn, being able to store the existing OpenFF benchmark data somewhere in an easily accessible manner would be very useful for all involved.

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