[gmx-users] how to obtain binding energy

shahab shariati shahab.shariati at gmail.com
Tue May 17 12:38:47 CEST 2011

Dear gromacs users

my simulation system is protein-ligand.

I did 3 simulations. protein only, ligand only and protein-ligand complex.

I want to know how to obtain binding energy between protein and ligand by MD
simulation using gromacs.

any help will highly appreciated.
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