[gmx-users] grompp error

David van der Spoel spoel at xray.bmc.uu.se
Thu Mar 28 09:18:21 CET 2002

On Wed, 27 Mar 2002, Senthil Kandasamy wrote:

>I tried grompp -f dppc64.mdp -o dppc64.tpr -c dppc64.gro -p dppc64.top
>and I got
>WARNING 1 [file "lipid.itp", line 9]:
>  Found another defaults entry, will use the last one
>WARNING 2 [file "dppc64.top", line 9]:
>  Invalid directive molecule
>processing coordinates...

>; dppc64 topology file
>#include "ffgmx.itp"
You probably can leave this out, as the information is in the lipid.itp
file and grompp gets confused when it reads that twice...

>#include "lipid.itp"
>#include "dppc.itp"
>#include "spc.itp"

Groeten, David.
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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