[gmx-users] Re-PME

Juntao Guo jguo at utk.edu
Tue Nov 26 14:52:07 CET 2002

On Mon, 2002-11-25 at 23:13, Juntao Guo wrote:
> Hi, everybody,
> I tried to do simulation of a protein in SPC. When I used cut-off for
> coulombtype, everything was fine. However, when I tried to used the PME
> method, I always got segemtation fault. Does anyone know what the problem 
> The system has 4 negative charges and I did not add any counterions to the
> system. Is this the problem? The box I used is cubic.

--This shouldn't happen. What gromacs version and hardware platform? Did
--you compile FFTW correctly?

Thanks, David, the gromacs version I used is 3.1.4. I believe that I compiled 
the FFTW correctly. About hardware: Intel


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