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
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
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,