2025-06-25 JAC/LW Check-In

OpenFE Partial Charge Meeting

Catch up with Irfan: 11PM your time, or 5:30 AM your time?

• Scheduled

Industry Benchmark

Taking forever to process, but hopefully up today.

• LW: I’ve never had it take 8 hours to access the information in the benchmarking dataset, so there’s something suspicious

• JC: Ok I’ll cancel and try a different way (like caching first)

Multi-reference methods in Psi4

As discussed in the Genentech meeting, will submit geometry optimization with HF/STO-3G and SOS-MP2/def2-svp. Last time I added a notebook to update the spec, should I do the same again?

• LW: Sounds like a plan

Either need Industry Benchmark to finish or clone the repo… I’ve been doing other things instead. I want to submit this week.

Thoughts on FF Fitting Outliers

Mark posted that sometimes the new geometry is the same as a DFT minimum and often lower, is this because geomeTRIC is being used, or still OpenMM? Consider decreasing the max step size for minimization to keep it in the energy well. (I’ll be doing this when comparing DFT geometries)

• LW: Interesting idea, we can’t change the max step for OpenMM but I’ll be interested to see how it works with the TM dataset

• JC: Sure, I’ll probably do two specs, one with that restriction and one without.

Sage Full Dataset Archival

• More thoughts? Jeff noted in a stand-up that Zenodo entries aren’t usually reviewed?

  • LW: I’ll do another run through (internet permitting)

• Blog Post Draft: Thinking about asking JM to review, coauthor?

  • LW: Feel free to reach out and ask him

Would love to finish these tickets this week.

Zenhub

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