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
Mark
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