[gmx-users] Group protein not found in index file
Lara Bunte
lara.bunte at yahoo.de
Mon Mar 19 18:24:56 CET 2012
Hello
I want to use the command
grompp -n index.ndx -f pr.mdp -p topol.top -c em.gro -o pr.tpr
and I got the error:
Fatal error:
Group protein not found in index file.
Group names must match either [moleculetype] names
or custom index group names,in which case you
must supply an index file to the '-n' option of grompp.
The index.ndx was created by make_ndx and looks like:
[ System ]
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
31 32
[ Isoalloxazin ]
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
31 32
[ ISO ]
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
31 32
In residuetypes.dat I declared ISO as Isoalloxazine
What ist the problem?
Greetings
Lara
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