[gmx-users] Drug-Enzyme tutorial

[David]

On Wed, 2003-06-25 at 07:35, chandran karunakaran wrote:
> Dear GMX Users,
> 
>   Many thanks to J E Kerrigan
> for his excellent tutorial on Drug-Enzyme
> tutorial and speptide tutorial for getting
> introduced to GROMACS.
> 
>   Although I could run sucessfully speptide
> tutorial, I am getting the following error
> message when I attempted drug-enzyme tutorial.
> 
> -----------------------------------------
> Back Off! I just backed up mdout.mdp to
> ./#mdout.mdp.31#
> Warning: as of GMX v 2.0 unit of compressibility is
> truly 1/bar
> checking input for internal consistency...
> calling c:/gromacs/bin/cpp...
> processing topology...
> WARNING 1 [file em.mdp, line unknown]:
>   Invalid order in directives atoms

Actually this must be a topology error, probably double include of itp
file. Don't know why it points to the mdp file...



> WARNING 2 [file em.mdp, line unknown]:
>   Invalid order in directives bonds
> WARNING 3 [file em.mdp, line unknown]:
>   Invalid order in directives pairs
> WARNING 4 [file em.mdp, line unknown]:
>   Invalid order in directives angles
> WARNING 5 [file em.mdp, line unknown]:
>   Invalid order in directives dihedrals
> WARNING 6 [file em.mdp, line unknown]:
>   Invalid order in directives dihedrals
> WARNING 7 [file em.mdp, line unknown]:
>   Invalid order in directives atoms
> WARNING 8 [file em.mdp, line unknown]:
>   Invalid order in directives bonds
> WARNING 9 [file em.mdp, line unknown]:
>   Invalid order in directives pairs
> WARNING 10 [file em.mdp, line unknown]:
>   Invalid order in directives angles
> Cleaning up temporary file gromppa01516
> Fatal error: Too many warnings, grompp terminated
> -----------------------------------------------
> 
>   I would be very glad to know why I get
> this type of error.  Thanks very much in
> advance.
> 
>   With thanks
> Sincerely Dr.C.Karunakaran
> 
> 
> 
> 
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-- 
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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