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

Mark Abraham mark.j.abraham at gmail.com
Tue Dec 4 09:47:52 CET 2012

What components will that potential energy have?


On Mon, Dec 3, 2012 at 6:54 PM, James Starlight <jmsstarlight at gmail.com>wrote:

> 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
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