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

[Mark Abraham]

What components will that potential energy have?

Mark

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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