[DFTB-Plus-User] keeping charges on selected atoms constant

[Bálint Aradi]

On 10/30/2012 06:54 AM, Jacek Jakowski wrote:
> Jakub,
> 
> you should  turn off SCC iterations and use NCC-DFTB.
> Jacek
> 

 But please note, that this won't really fix the charge on any atoms,
but rather ignore the charge-charge interaction in the system. So
depending what Jakub wishes to achieve, this may or may not be the right
way to do it.

  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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