[gmx-users] Energy contribution of individual residues

Dr. Seema Mishra seema_uoh at yahoo.com
Fri Jul 3 07:05:20 CEST 2015

Hello Gromacs users,
I have run several 50 ns production runs using Gromacs. Can anyone tell me how to calculate interaction energy of indvidual protein residues with ligand? I had set energygrps as "Protein LIG" (LIG for ligand). I have gone through the archives, but these do not tell much and say that the results may not be accurate, and because of shortage of time, I cannot do the production run again with setting energygrps for individual residues. Do you happen to know any other good tool? 
Thanks. ---

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