2020-08-26 Bespoke workflow Meeting notes

JH – Prototype is getting near complete. There’s a bit on jank, where a process has to babysit the QCA snowflake and error cycle.

JH – Did some binning to try to get good or bad torsion profiles. But the logic had trouble separating the good from bad.

• DM – Probably better to move quickly rather than worrying about miscategorizing a few cases. It seems inevitable that a really good binning system will require a lot of human review.

• JH – I’ll send out a summary of what I’m finding now, and which molecules/parameters are good/bad

JH – Not sure how FB internals work. Is there preference toward matching minima? Is there an energy cutoff?

• DM – Yes, but not sure about the specific details.

• DM – Basically, matching minima is most important, followed by getting low barrier heights right, and making sure impassably large barriers remain impassable.

• JA – So barrier heights near kT are important, anything much higher is less important.

• DM – IIRC, it’s something like 6kT

JA – Looking at these plots, the RMSD may be covering up some details, so it may be better to check out the maximum deviation for each molecule.

DM – When I look by eye, I largely want to see if the “shape is the same”. So if there’s a different number of peaks or minima, the I suspect that sterics are causing trouble. In those cases, we would want to avoid including those high-steric-energy structures in the torsion fitting.

JA – Some measure of curvature may be the best way to go here, and deconvoluting the energy contributions.

JH – Yes, I think that signed curvature is a useful metric here.

DM – What logic is applied to the curvature?

JH – Yes, we do al allclose comparison between the two arrays

DM – It may be good to downweight points based on extremely nonsmooth points in the MM energy landscape

JH – Concerned about waste and miscategorization close to the cutoff – Lots of good stuff could be thrown out near the barrier

JA – It’d be good to see the steric energies on the plots.