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Date

Participants

Discussion topics

Notes

  • JH – QCSubmit is nearly ready to go

  • JC – HX, you can check out the status on SiliconTXtorsionbehcmarkset1 on QCPortal

  • JH – Currently I assume that molecule is correctly formed/specified

    • DM – This overlaps with another need for an OFFTK which would be a molecule checker that highlights problems and/or tries common sense things to fix it.

    • JH – I’ve opened an issue

      Github link macro
      linkhttps://github.com/openforcefield/openforcefield/issues/587

  • JH – Worked together with Matt Thompson on quality checks in QCSubmit

    • JC – should checks live in QCSubmit or OFFTK?

    • JW – While it needs additional dependencies and iterates quickly, we decided to keep it separate

  • JH – Running OpenMM calculations on QCA will require releases of OpenMM, OpenFF Toolkit, QCEngine

    • JC – I’ll push on OpenMM

    • JW – I’ll schedule to talk about this in QCF meeting

  • We could make a command line interface to bespoke workflow

  • JW – We’ll want to be very deliberate with how we build out infrastructure. If we’re not careful, we’ll wind up with Josh doing infrastructure support.

    • David Dotson can help with setup and documentation for local QCA instances

    • Galileo/hypernetlabs people could offer commercial hosting and provide support for larger-scale deployments

  • DM – It’d be interesting to see what fragmentation behavior is – Like, some preliminary data on how many fragments we get from fragmenting common kinase inhibitors may be instructive

  • JH – Conformer generation seems to take a long time

    • JC – There should be ways to reduce the computational cost of OE conformer generation

Action items

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Decisions