|Posted on Monday, November 09, 2009 - 12:46 pm: |
I would like to know if it is possible to fix some atomic coordinates when doing a geometry optimization using the WebMO interface.
|Posted on Monday, November 09, 2009 - 12:48 pm: |
You can do this in the z-matrix editor (by fixing the bond length, angle, and dihedral) so long as these constraints are honored by the underlying computational engine. Fixing the Cartesian coordinates directly cannot be done currently.