[gmx-users] Re: ewald

[David]

On Wed, 2003-04-30 at 20:25, Vincent Ballenegger wrote:
> Hi,
> 
> Here are the input files. Thanks a lot for helping me.

FOund it. You have to explicitly set:
; FFT grid size, when a value is 0 fourierspacing will be used
fourier_nx               = 20
fourier_ny               = 20
fourier_nz               = 20

when using Ewald. This is a bug in grompp...


-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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