[DFTB-Plus-User] Restrained Optimizations

[Bálint Aradi]

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

     Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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