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

[Anjan Raghunathan]

Hi Erik,
Thank you for the observation. Actually I would not mind having the 
reciprocal space potential, as could calculate direct space rather a bit 
tediously. And am only interested in Electrostatics so if I am not wrong 
I dont need the 1,4 interactions. Any suggestions on how to get the 
reciprocal space contribution that are calculated on the grids in pme.c?

thanks,
Anjan

Erik Lindahl wrote:

> 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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