Pawan Kumar wrote:
Hello Mark Sir,
I have tried that way also.
The command i used was grompp -f pr.mdp -n index.ndx -c box_em.pdb -p
topol.top -o box_pr.tpr
But this time i get an error like this "Atom 1 defined in multiple
groups (1 & 3). "
How to overcome this error ?
You can't have the same atom in multiple groups used for the same
purpose within mdrun (e.g. T-coupling or energy). I guess you've
constructed your index file in a manner that is inconsistent with your
use of it.
Mark
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