[gmx-users] Villin Benchmarks grompp error (Please Help)
Arindam Ganguly
arindamganguly at gmail.com
Thu Mar 9 20:11:51 CET 2006
Hi GROMACS users,
sorry please disregard the earlier message realised it was too long.
i am new to GROMACS. i have been trying to run the Villin Benchmarks using
the conf.gro, grompp.mdp and topol.top file provided with the benchmark
folder. i giving the grompp command as follows
grompp -f grompp.mdp -c conf.pdb -p topol.top -o em.tpr
and after that i get this message,
Fatal error:
number of coordinates in coordinate file (conf.pdb , 9389)
does not match topology (topol.top, 0)
-------------------------------------------------------
"The Candlelight Was Just Right" (Beastie Boys)
After going through the GROMACS mailing list I realised this is a classical
mistake which everyone makes. that's fine, but even after making the changes
as pointed out by many users that check the number of atoms in topol.top and
conf.gro file i am still getting the same error.
i am providing in the email conf.gro and the topol.top file. can anyone of
you plz suggest as to what is wrong. where i have to make the changes
inorder for me to run the simulation.thanks.
the file are provided below.
Arindam Ganguly
conf.gro
VILLIN in water
9389
1MET N 1 2.185 2.903 2.012 -0.4460 -0.1439 0.3043
last line of the conf.gro file
3036SOL HW2 9389 4.069 1.007 3.359 0.8423 -0.6670 -0.9379
5.02729 4.73973 4.10445 0.00000 0.00000 1.67574 0.00000 -
1.67574 2.36986
topol.top file
[ system ]
; Name
VILLIN in water
[ molecules ]
; Compound #mols
Protein 390
SOL 8999
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