[CP2K:2706] confusing Ewald parameters

Teodoro Laino teodor... at gmail.com
Tue May 11 11:45:29 CEST 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
>
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