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Fixing atom coordinates Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » Job Options » Fixing atom coordinates « Previous Next »

Author Message
Ihosvany Camps
Unregistered guest
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.


Unregistered guest
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.

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