2021_09_22 Thompson/Wagner Check in

General updates

• MT – I'm concerned about the future of the SMIRNOFF spec proposals. At this rate they will never gets reviewed or passed.

• JW – I’m kinda quiet on this front because I don’t have time to implement changes, even if they ARE approved for the SMIRNOFF spec.

• MT – I also checked out the CHARMM-GUI OpenFF implementation. It returns an error when I try to use it with SDF ligand input and AMBER protein, it doesn’t specify which version of force field it uses (just says “OpenFF”), and it disregards 1-4 scaling factors when combined with a CHARMM force field. I’ve sent them an email about this and will engage to the degree that I have time for this.

• MT – I’ll be out/working half time for one or two weeks in late October. I’ll put this on the calendar when I know more.

  • JW – Sounds good.

• MT – I had a great working session with PB earlier this week. He came really prepared for the session and we got interchange running in his analysis scripts. Nothing was obvious broken but we didn’t do numerical checks. We’ll meet again in a few weeks to look at how to integrate interchange with forcebalance in his work. He’s also looking to use evaluator to get solvation free energies and that may require a bit more understanding to integrate with interchange.

Roadmap updates

• JW will do this solo

Task planning

• OpenFF package CI is failing

  • Toolkit will be fixed shortly (URL check issues)

    • Resolution –

  • Evaluator fails because of YANK dep which has openmoltools dep which isn’t update for OpenMM 7.6

    • MT – I’m not sure who to contact about this. They rebuilt openmoltools to have an unnecessary openmm pin, which is causing issues

    • Resolution – Ping openmoltools devs to accept Matt’s feedstock PR above

  • Recharge CI is failing

    • Codecov issue?

    • Resolution – Merged

PR reviews

• Reviewed

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