[gmx-users] problem with nvt equilibration
anushritripathi at gmail.com
Mon Feb 6 12:45:38 CET 2012
where should I use -n option in the command (i.e., grompp -f nvt.mdp -c
em.gro -p topol.top -o nvt.tpr).Please tell me.
On Mon, Feb 6, 2012 at 4:58 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
> On 6/02/2012 8:28 PM, Anushree Tripathi wrote:
>> Inspite of having DPPC in index file,when I run the command ( i.e.,
>> grompp -f nvt.mdp -c em.gro -p topol.top -o nvt.tpr ),I am getting the
>> 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.
>> Now, what to do? Please guide me.
> You seem not to have used the -n option. You could try using it. :)
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