2022-02-23 Thompson/Wagner Check-in meeting notes

Updates

• OFF EP 5 submitted for consideration

  • OFF-EP 0005 by mattwthompson · Pull Request #30 · openforcefield/standards

  • An edit pass for typos has been done

    • JW – Thanks!

  • There’s been some discussion on the parent issue, looking at handling things in a more forward-looking/complete way.

    • JW – Thanks for pointing this out, I’ve tried to communicate alternatives

• Constraint behavior with OpenMM

  • If all atoms are totally constrained, do NOT add the corresponding bond/angle force. Toolkit does this in a semi-hardcoded manner, Interchange is forced to duplicate this behavior

    • JW – On the surface, I’d think that we want to START ADDING the bond/angle physics parameters, even if they’re constrained.

    • (more discussion/explanation)

    • MT – I’ll have the new code path go toolkit → interchange with BOTH constraints AND bond physics, and just drop bond parameters by default in Interchange.to_openmm. I may have a kwarg to keep the bond physics parameters around.

    • MT – In the future, I’ll raise an issue/PR about whether we should keep both the constraint info AND bond physics parameters in Interchange.to_openmm. This issue/PR may be the initial implementation of the kwarg, or be about a change in default behavior.

• MT - FYI – There’s an emerging discussion about evaluator on OpenCL

  • MT – Discussions I had with OM got pushed forward into Issue #424. Some question about whether Evaluator-OpenMM interface works with OpenCL.

  • JS opened not sure if I should review and/or approve?

    • JW – I’d recommend reading it over and commenting, but not approving. Do tag SB to give him right of first refusal to be approver

• MT – When should I open Evaluator #413 for review? Who should be approver?

  • JW – (commented) Let’s keep it as WIP until the OFFTK 0.11.0 RC package is out.

Pair work

• MT – What is the finish line w/ VU?

  • Serving as advisors is fun, but not a great use of our effort (logistic & cognitive)

  • JW – JBG’s defense (in a month that begins with M)

• Bespokefit conda-forge release

  • JW – Update bespokefit recipe - Update from test env. DOWNPIN toolkit to avoid biopolymer release breaks, all deps in test env are required, none are actually optional!!

    • (MT updated staged-recipes PR )

    • MT will carry this forward to package build

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• [WIP] Topology biopolymer interoperability and ToolkitWrapper backend creation by j-wags · Pull Request #1195 · openforcefield/openff-toolkit NOT merged

• Virtual sites