[gmx-users] .top error question

Ramachandra Rao Gullapalli rrg142 at psu.edu
Thu May 12 18:34:25 CEST 2005

Dear all,
Hi i have been trying to grompp on the cluster with the following .top file

#include "/usr/global/gromacs/share/top/ffgmx.itp"
#include "/home6/rrg142/gromacs/tieleman-downloads/lipid.itp"
#include "/home6/rrg142/gromacs/tieleman-downloads/dppc.itp"

[ system ]
; name
dppc64 lipid in water

[ molecules ]
; name	number
DPPC    64
SOL     3846

And when i run the grompp command, i get an error saying,
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1#
checking input for internal consistency...
calling /lib/cpp...
processing topology...
Cleaning up temporary file grompp1L1enX
Fatal error: Found a second defaults directive, file
"/home6/rrg142/gromacs/tieleman-downloads/lipid.itp", line 9

I have included the location /home6/rrg142/gromacs/tieleman-downloads in my
.bashrc file and yet i am getting this error. What am i missing? I d appreciate
your advice as im a newbie to both linux and gromacs.

Is it necessary to include lipid.itp files in the same location as ffgmx.itp?

Thanks for your time and patience.

The important thing is not to stop questioning. Curiosity has its own reason for existing...

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