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

Erik Lindahl lindahl at sbc.su.se
Tue Nov 9 14:08:35 CET 2004


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
>>
>>
>>
>> _______________________________________________
>> gmx-developers mailing list
>> gmx-developers at gromacs.org
>> http://www.gromacs.org/mailman/listinfo/gmx-developers
>> Please don't post (un)subscribe requests to the list. Use the www 
>> interface or send it to gmx-developers-request at gromacs.org.
>>
>
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-developers-request at gromacs.org.




More information about the gromacs.org_gmx-developers mailing list