[CP2K:2706] confusing Ewald parameters

Teodoro Laino teodor... at gmail.com
Tue May 11 09:45:29 UTC 2010


Hi,

Just a matter of personal tastes: different people have implemented  
those parts.

About the other question: there is no correlation between the MM and  
the QMMM part (i.e. The grids that handle the reciprocal term can be  
different to have the same accuracy). Have a look at the papers on  
QMMM in CP2K to catch what is handled on the reciprocal space.

Regards,
Teo

---------------------------------------------
Teodoro Laino
Zurich Switzerland

Contact info:
Tel.:     http://www.jajah.com/Teo
E-mail: teo... at laino.eu
              teodor... at gmail.com
---------------------------------------------

On 11 May 2010, at 11:19, Csilla Varnai <cv... at cam.ac.uk> wrote:

> Hi,
>
> I'm a bit confused about the different Ewald summation parameters in  
> different force_eval sections.
>
> Could you please tell me what the reason is for the inconsistency of  
> Ewald summation parameters in the QM/MM decoulping section vs. MM or  
> QM section (Ewald precision & rcut, instead of alpha, Ewald accuracy  
> & gmax)?  And, I assume there is also a good reason for being able  
> to set different Ewald parameter values for the MM part in a QM/MM  
> simulation.  Would you typically want to set different accuracies  
> for the MM Ewald and the QM/MM decoupling?
>
> Also, why is the gmax not calculated from the Ewald accuracy & alpha  
> by the program in the MM and QM Ewald sections, similarly to the QM/ 
> MM decoupling?
>
> Thanks very much for your help,
> Csilla
>
> -- 
> You received this message because you are subscribed to the Google  
> Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com 
> .
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en 
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To post to this group, send email to cp... at googlegroups.com.
To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.




More information about the CP2K-user mailing list