David van der Spoel
spoel at xray.bmc.uu.se
Mon Oct 22 12:08:03 CEST 2001
On Mon, 22 Oct 2001, Andrew Horsfield wrote:
>; Spacing for the PME/PPPM FFT grid =
>fourierspacing = 0.2
>; FFT grid size, when a value is 0 fourierspacing will be used =
I usually have smaller grid spacing of 0.12 nm. That should make it more
accurate of course, but I can't image it would crash because of that.
Anyway, I suggest you try that too. If it still crashes you can send me a
.tpr file and I will try to reproduce it.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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