[gmx-users] grompp error
Senthil Kandasamy
senthilk at engin.umich.edu
Thu Mar 28 01:50:56 CET 2002
Hi,
I tried grompp -f dppc64.mdp -o dppc64.tpr -c dppc64.gro -p dppc64.top
and I got
Back Off! I just backed up mdout.mdp to #mdout.mdp#
Warning: as of GMX v 2.0 unit of compressibility is truly 1/bar
checking input for internal consistency...
calling /lib/cpp...
processing topology...
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...
Fatal error: number of coordinates in coordinate file (dppc64.gro,
14738)
does not match topology (dppc64.top, 0)
my dppc64.top looks like
; dppc64 topology file
#include "ffgmx.itp"
#include "lipid.itp"
#include "dppc.itp"
#include "spc.itp"
[system]
dppc in water
[molecule]
dppc 64
sol 3846
what is the source of this error? what should I fix?
Thanks in advance
Senthil
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