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\uD83D\uDC65 Participants

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Item

Presenter

Notes

Minimization settings

Github link macro
link https://github.com/mattwthompson/ib/issues/30
Some concern about this change affecting results
LM – Did some digging on this, have a few slidfes I can show. LW and I think we should stick with the previous /default criteria. In the longer run we thought it could be helpful to have it be a user-settable parameter but it’ll be easy for those details to get lost in the data store.
MT – Right, there isn’t machinery to support multiple MM conformers for a single mol.
LM – Yeah, there would need to be some way to record the provenance of each MM opt.
MT – So I think this is approaching a decision point where you+LW currently want this to be set to default, with an open issue to discuss user-customaization here.
- LM – Yes, LW and I basically agreed that.
MT – This sounds like having different optimization settings in different benchmarks wouldn’t have a SYSTEMATIC effect, but should rather have a RANDOM effect.
LM – For geo opts - part of the benchmarking is MM optimization from the QM opt. Sometimes this will lead to leaving the QM minimum and heading to a more global minimum. So having looser convergence criteria will likely change results

Org transfter

MT

Org transfer

MT

Made openforcefield/YAMMBS repo, old URLs should redirect gracefully
Not planning on making conda packages for a while longer
Re: reproducibiity, all that should be needed is a tag.
JW – Maybe all deps for this repo should have their versions explicitly pinned?
- MT – Deps in actual studies run are captured in conda list output. Explicitly pinning all deps could be a wide range of work depending on how thoroughly we want to do it. I think handling this in the study artifacts is fine.
- JW – Sounds good.

Trello update

MT

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