2022-09-02 Thompson/Wagner Check-in meeting notes

General updates

• Are we using Trello … ?

  • JW – I’d like to get back to it, but we’ve had a string of cancelled sprint plannings recently so it’s only effectively been updated every 4-6 weeks

  • MT – I’d like to use it more seriously, but on a more frequent basis.

  • JW – I’ll make it a permanent part of my meetings with JMitchell. Not sure about whether to run it with Dotson

  • MT – It would be good to have Dotson’s effort reflected on the board.

• (Rest of meeting handled in trello)

• Add upper constraint on toolkit version by mattwthompson · Pull Request #4 · conda-forge/openff-fragmenter-feedstock

• Remove deprecation warning in example by mattwthompson · Pull Request #148 · openforcefield/openff-fragmenter

• Fragmenter release?

• Interchange release?

• ~2.5 faster Interchange.to_openmm

• Interchange.to_top no longer horribly slow

• We need to find a way to distribute small force fields like water models. How best to do this?

• openff-forcefields

• JW – I don’t like the idea of hosting other FFs, seems like work we don’t need to do, and researchers can prot their own stuff to OFFMXL.

• MT – Disagree, we should host water models

• MT will write up proposealfor hosting water models

• scattered functions across toolkit/Interchange

• Need access to NVIDIA hardware to maintain Evaluator. What’s the shortest path?

  • JW – I’ll askl ead team

• Spec out Topology.from_pdb?

  • JW - if I spec this out i’ll also implement it since sdpeccing is most of the work