[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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