Dear Gromacs Users,
I have just completed one (5ns ) mdrun.
Now If i want to calculate the interaction energy between two residues, my
ligand and ASP104, how should I go about calculating the same.
The one option I know is by creating .ndx . But I did not expect this residue
to play an important role when i started my simulation. So i did not include
this protein residue ASP104 as a seperate group.
Kindly advice.
regards,
nahren
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