[DFTB-Plus-User] Restrained Optimizations

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Aug 18 07:48:23 CEST 2009

Dear Mandelle Danser,

> I was hoping to perform geometry optimizations with a restrained bond
> length.  Is this possible?  Thank you

 At the moment, you can only enforce relaxation constraints for
individual atoms in x,y,z-coordinates (see Constraints keyword), an
explicit bond length fixing (as it would be possbile with internal
coordinates) is not possible.

  Best regards


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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