[gmx-users] problem with volume equilibration
Mark.Abraham at anu.edu.au
Tue Jan 31 07:27:58 CET 2012
On 31/01/2012 5:14 PM, Anushree Tripathi wrote:
> When I run the command (i.e., grompp -f nvt.mdp -c em.gro -p topol.top
> -n index.ndx -o nvt.tpr)for volume equilibration.
> I am getting the error:
> Fatal error:
> Group DPPC not found in indexfile.
> Maybe you have non-default goups in your mdp file, while not using the
> '-n' option of grompp.
> In that case use the '-n' option.
> Please guide me.
Exactly like it says, you are using a group (DPPC) in your .mdp file
that is not defined in the default groups. Either define it or stop
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