[DFTB-Plus-User] QM/MM implementation with point charges in DFTB+

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Fri Nov 2 07:56:57 CET 2012


On 11/01/2012 12:59 PM, Bhatt, Mahesh wrote:
> Hi,
> 
> I would like to know how we can apply QM/MM method with some point
> charges in DFTB+ program.  I could not find any information regarding
> this in user's manual. Is it possible to implent this method directly in
> DFTB+ or we will have to use other programs like ADF or CHARMM?Are there
> any references available regarding this implementation?

 If you have any code, which is able to export charges, you can easily
couple it with DFTB+ yourself. People did that for Gromacs already, but
also other codes should be easy.

  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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