[gmx-users] ASP-LIG Interaction Energy : MDRUN

[nahren manuel]

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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