2022-06-22 Wagner/Thompson Check-in meeting notes

Annual meeting prep

• (Worked on identifying distant infrastructure items)

General updates

• JW – Thanks for activity around the org/other packages. And thanks for cleaning up stale PRs!

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PR+Issue clearance

• OFF TK PR #1114

  • JW – Can we drop both ParmEd and OpenMMForceFields? This would only have us documenting workflows using ff14sb, which is a big limitation and not great for production use.

  • MT – If we have ParmEd and OpenMMForceFields in our examples, we’re kinda implicitly in charge of making sure they work. Especially if they’re in our CI, then we’re responsible for changing our behavior to compensate for their bugs/deficiencies.

  • JW – I think there’s a difference between:

    • Committing to maintain parmed+ommforcefields

    • Recommending that people use these tools, but not committing to maintain them or guaranteeing the workflows are bug-free beyond the specific example.

  • MT – Our scope increases massively if other packages can break our CI.

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Foyer example

• MT –

  • Grafted polymers are hard

  • Silica+THF+H2O simulation looks like it will work in OpenMM, but has problems in GROMACS.

• JW – Great. Anything more that you can do toward a packed simulation of water+THF around a silica nanoparticle would be great, but timebox it to <=2 hours.