gui for scans

[joegair]

I love the feature for constrained geometry searches that allows you to point and click at the bonds, angles, torsions to be constrained.

It would be amazing if there was a similar feature for pointing and clicking at the bonds, angles, torsions to be scanned in a constrained geometry optimization. (It is always a hiccup to go back and remember the syntax for scanning a particular geometric parameter).

It would also be awesome to have a gui option for defining the parameters of the scan (from x to y in z equal steps).

[ajs99778]

That should be doable, but it might take some time to implement. AaronTools currently only does constraints, but the code for scan would look very similar. I'll have to think about how to fit the scan options on the UI, as the optimization settings are already a bit crowded. I'll keep you posted.

[joegair]

awesome! thank you!