On 12/05/2011 8:23 AM, ahmet yıldırım wrote:
Dear users,
I have two ligands. I created a special index group that merges the
protein, LiGA and LİGB.
I have the pr.mdp file as the following:
...
energygrps = Protein LİGA_LİGB
tc-grps = Protein_LİGA_LİGB Water_and_ions
...
grompp -f pr.mdp -p topol.top -c em.gro -n index.ndx -o pr.tpr
Fatal error:
Group LİGA_LİGB not found in indexfile.
I get the fatal error since I dont have a special index group that
merges LiGA and LİGB. should I create two different index file?
You need to give grompp an index file that defines all the groups you
use. Yours didn't define LIGA_LIGB, so you need to do so, or to change
your energygrps
Mark
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