[DFTB-Plus-User] Further inquiry on the geometry optimization

[Bálint Aradi]

Dear Iresh,

>  I checked with that but, is there a specif function to pass the desired
> bond length except constrain {} function ...?

We do not have SHAKE or RATTLE in DFTB+ so far. However, depending what
you want to achieve, it may be enough to fix the two atoms making up the
bonds and relax everything else. You can achieve that by specifying in
MovedAtoms all atoms in your system, except the two making up the bond
you would like to keep fixed.

  Best regards,

  Bálint

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


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