[CP2K:2707] confusing Ewald parameters

[Csilla Varnai]

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
>>
>> -- 
>> 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 
> .
>

-- 
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.