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

[Iresh Shamika]

Thank you every much for your cooperation sir.I will look up on it

On Tue, May 5, 2015 at 12:40 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> 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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