Greetings all,

I'm attempting to do a DMol3 Geometry Optimization that keeps two angles fixed.  The angles, however, use centroids, and DMol3 is not recognizing them as usable constraints (stating that the centroids are not atoms).

Is there any way around this? Or is it possible to use dummy atoms? If dummy atoms are the answer, is there a guide on how to use them? I see that there's a DummyAtom class but I can't find where you can create one and set parameters for it.

Any help would be appreciated!