[gmx-users] Post simulation energy calculation of Ligand - Protein complex

Mark Abraham mark.abraham at anu.edu.au
Thu Mar 17 07:11:24 CET 2011

On 17/03/11, Rahul ShubhraMandal  <rahul.mandal at igib.in> wrote:
> Hi,
> I want to calculate the binding energy of ligand-protein complex after simulation. I am running 10ns simulation, please help me out in this regards.
> Thanks. 

Please start by finding some literature that does something similar to what you would like to do. Then think and read about how that might be done in GROMACS. Then, please ask a more focussed question :-)

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