[CP2K:2707] confusing Ewald parameters

Csilla Varnai cv... at cam.ac.uk
Tue May 11 12:26:21 CEST 2010


On 11 May 2010, at 10:45, Teodoro Laino wrote:

> Hi,
>
> Just a matter of personal tastes: different people have implemented  
> those parts.
I see.
>
> 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.
>
OK.  So the grids can be different, because in the QM-MM interaction  
you only calculate the contribution due to the low frequency residual  
function in the reciprocal space.  But the accuracy you choose should  
be the same, shouldn't it?

Thanks,
Csilla

> 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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