I have a few questions about the tool options for the
autooptimization tool. Basically, I think several of the options
aren’t very useful to almost anyone and we should drop them:
(This is not to say anything about the tool itself – I think it’s
really cool.)
-
Does the “Number of Steps” function really serve a purpose? If I
understand the code and the action of the tool, it basically
continues to optimize the geometry as the structure is changed. So it
doesn’t matter if I take 1 step or 5, in a fraction of a second, I’ll
be going through the loop again. -
Can we drop the “Gradients” option? People will uniformly want
analytical gradients if they’re available for a force field. Right
now, we only have Ghemical available, which has analytical gradients.
I’d intend that force fields added to Open Babel will have analytical
gradients. -
How useful is the Convergence field? Basically the idea is to get a
"rough" structure, so shouldn’t we just set it to something like
1e-3? The units here are in kJ/mol, so it’s going to be a pretty
decent “automatic optimization” at that level.
I also don’t know how it looks on Linux or Windows, but the layout
needs a bit more padding on Mac – the popup menus are pushing the
edge of the window. I’ll try to fix that tomorrow.
Just my $0.02,
-Geoff