[CP2K:2708] confusing Ewald parameters

Teodoro Laino teodor... at gmail.com
Tue May 11 12:35:46 CEST 2010


Ideally.

---------------------------------------------
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 12:26, Csilla Varnai <cv... at cam.ac.uk> wrote:

>
> 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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>>
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