Jul 28, 2021
@Jeffrey Wagner
@Connor Davel
@Owen Madin
Item
Notes
Follow ups
CD – SB hasn’t responded to my message about rerunning the proton migration tests.
JW + OM – He’s busy with the Sage release, not responding to us either. So let’s keep waiting on this
Method comparison graph for “good” molecules
Why do charges “flatten” around x=-1 in some plots?
It seems to be a disagreement between OE at AT at large negative charge values.
Method comparison graph for “bad”/proton migrating molecules
CD + OM – It’s interesting in the OE vs. maxcyc and smirnoff plots that there are outliers around openeye=-0.5
CD – I think those could be OE having an atom rearrangement that AT w/ maxcyc=0 doesn’t have
(General) – This shows that, if we DO expect a proton migration, then maxcyc=0 is a good choice
CD – It would be cool to do these scatter plots such that you can click on a moleucle and see its structure
JW –
CD will work on isolating/confirming probable OpenEye proton migration cases
Using GeomeTRIC/new metrics for success
CD – I’ve tried using the GeomeTRIC driver, but it doesn’t reproduce the proton migration
(JW and CD tried a bunch of stuff, but weren’t able to reproduce the proton migration in geomeTRIC)
Tried changing from internal coords to cartesian, no dice
Tried changing several other things, no dice
Could be a step size issue? Let’s try changing epsilon
