[gmx-users] Energy estimations of the protein-ligand complexes

[James Starlight]

Dear Gromacs Users!

I'm simulating different complexes of the receptors with different ligands.

For each complex I want to determine potential energy (not the binding
energy) of the ligand molecule. In other words I want to check in what
exactly complex ligand was in more or less strained conformation due
to the binding pocket influence. How I could do such estimations ?

Thanks for help


James