I’m really hoping to get an implementation of an auto-optimize tool. (Speaking of discoverability .. I initially thought it would just be a menu command i.e., a “mode” .. but it’s obvious from user comments that the tool is particularly missed.)
The icons are fairly easy:
The holdup has been with the internal UFF implementation. The analytical gradients have bugs, so the optimization ends early (because the gradients go haywire). I’m pretty sure I fixed the angle gradients because H2O, H2S, NH3, etc. all work great.
So now I need to find the error in the torsion gradients.
Once that’s done, it should be fairly quick to get the tool finished.