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On 23/01/2012 7:06 AM, Sanku M wrote:
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<div>Hi,</div>
<div> 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)? </div>
<div>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.</div>
<br>
</div>
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<br>
Isn't the procedure the same? See manual 3.12<br>
<br>
Mark<br>
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