[gmx-users] troubles with grompp
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jun 19 16:17:01 CEST 2003
On Thu, 2003-06-19 at 15:29, Lars Braeuer wrote:
> Hi Guys,
> since a long time I try to simulate membranes and protein-membrane-systems
> using gromacs.
> Fortunately I was successful simulating proteins inside a water-box.
> So you can see, I understand the program-routines himself.
> Unfortunately the simulation of a membrane and of cause a
> membrane-system with protein doesn't work. I got many errors and warnings,
> but with many performance I were able to solve most of this warning.
> But there is still one fatal error left.
> Executing grompp using the right syntax this message appears:
> Fatal error: Found a second defaults directive, file
> "/soft/gromacs/share/top/ffgmx.itp", line 7
> Is there anybody out there, who can help me.
the message says what it means, you have two
[ defaults ]
directives in your top (+ all includes). probably one in your lipids
files. check mailing list also.
> Thank you all in advance.
> Yours L. Braeuer
> PS: All files and params are in the correct folders.
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David van der Spoel <spoel at xray.bmc.uu.se>
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