[gmx-users] how to obtain binding energy

mohsen ramezanpour ramezanpour.mohsen at gmail.com
Tue May 17 12:50:09 CEST 2011

Dear Shahab

You need to do one of the following methods;
1-Umbrella Sampling  and computing PMF curve
2-Thermodynamic Integration

Please read some tutorials by Dr.Justin ,
It can be very useful

Be success

On Tue, May 17, 2011 at 3:08 PM, shahab shariati
<shahab.shariati at gmail.com>wrote:

> 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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