[gmx-developers] Regd. potential on grid caculation in PME

[Erik Lindahl]

Hi Anjan,

I don't think it will work to use the PME grid - remember that it only 
contains the reciprocal space contribution to the potential, not the 
direct-space part or any 1,4 contributions.

Cheers,

Erik


On Nov 3, 2004, at 9:53 PM, Anjan Raghunathan wrote:

> Hi all,
>    Actually I went back to the pme.c file to find where the potentials 
> were being calculated. I believe they are calculated on a grid sent to 
> fft with arguments nx,ny,nz. Unfortunately I am not well versed with 
> fftw , so if some one could point me out to how I could use the grids 
> potential calculated there to get the grids on the real space grid I 
> would appreciate it.
>
> thanks,
>
> Anjan Raghunathan
>
> Anjan Raghunathan wrote:
>
>> Hi all,
>>    I'd like to know if there is a way of getting the
>> electrostatic potentials from PME(direct+k space) in a
>> plane(grid) that I define in the system every time step. I
>> thought of using dummy atoms but dont know if the energy
>> exclusion will take care of excluding the coulomb interactions
>> also(usually get warnings like cannot exclude coulomb
>> interactions.....).
>>    I would appreciate it if some one could point me to how
>> this could be accomplished or what code could be changed to do
>> this.
>>
>> thanks,
>> Anjan Raghunathan
>>
>>
>>
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