[gmx-users] FEP for ligand mutation

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jan 23 07:53:52 CET 2012

On 23/01/2012 7:06 AM, Sanku M wrote:
> Hi,
>   Is it possible in GROMACS4.5 to perform computation of relative 
> binding free energy of a ligand to a protein due to mutation in the 
> ligand ( or due tio mutation in the protein)?
> I have done the computation of solvation free energy of a solute in a 
> solvent using FEP but looking for some suggestions or tutorial on how 
> to compute the relative binding free energy in a protein-ligand system.

Isn't the procedure the same? See manual 3.12

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