[gmx-users] problem with volume equilibration
Mark.Abraham at anu.edu.au
Tue Jan 31 08:04:11 CET 2012
On 31/01/2012 5:34 PM, Anushree Tripathi wrote:
> How could I define the group for DPPC ?
> On Tue, Jan 31, 2012 at 11:57 AM, Mark Abraham
> <Mark.Abraham at anu.edu.au <mailto:Mark.Abraham at anu.edu.au>> wrote:
> 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 using it.
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