Auto-Opt Tool Options

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

  • 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,