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QChASM / SEQCROW

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
GNU General Public License v3.0
19 stars 6 forks source link

gui for scans #15

Open joegair opened 8 months ago

joegair commented 8 months ago

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 commented 8 months ago

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 commented 8 months ago

awesome! thank you!