[gmx-users] problem with volume equilibration

[Mark Abraham]

On 31/01/2012 5:34 PM, Anushree Tripathi wrote:
> How could I define the group for DPPC ?

See http://www.gromacs.org/Documentation/File_Formats/Index_File

Mark

>
> 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.
>
>     Mark
>
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