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

Anjan Raghunathan araghuna at uiuc.edu
Wed Nov 3 21:53:46 CET 2004

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.


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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