[gmx-users] FEP for ligand mutation
Mark.Abraham at anu.edu.au
Mon Jan 23 07:53:52 CET 2012
On 23/01/2012 7:06 AM, Sanku M wrote:
> 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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