2023-10-04 Thompson/Wagner Check-in meeting notes

General updates

• JW – We’ll be meeting with OpenFE leads tomorrow to see when we can expect a HFE routine.

  • MT – Do we care about solvation+transfer free energies as well?

  • JW – I assume yes

• JW – To help with prioritization, I want to do a census of what all we need to get the science team using the latest fitting stack

  • QCSubmit update

  • Evaluator HFEs

  • Evaluator gradients

    • (General) – we don’t understand needs around this

  • Evaluator vsites

  • JW – I’ll add us to FF fitting meeting agenda to get input on this

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Trello

(Updated board, dropped vsite export refactor + gromacs export tickets to backlog in favor of more current needs)