[gmx-users] FEP vs PMF

[Alex]

Hi Billy,

Thanks for your response,  whatever you want to call it, it is the
difference between the free energies of the system in bonded(or complex)
and unbounded(or ligand) states, so it is [\Delta G_{bounded} - \Delta
G_{unbounded}].

Regards,
Alex

On Mon, Nov 21, 2016 at 9:06 PM, Billy Williams-Noonan <
billy.williams-noonan at monash.edu> wrote:

> If you're calculating an absolute free energy of dissociation, why would it
> be a "\Delta\Delta G"?
>
> Kind Regards,
>
> Billy
>
> On 22 November 2016 at 04:12, Alex <alexanderwien2k at gmail.com> wrote:
>
> > Dear gromacs user,
> >
> > For a reaction (dissociation of a amino acid from a solid surface in
> > aqueous solution), I have calculated the "\Delta\Delta G" by free energy
> > perturbation method in alchemical analysis, and also for the same
> reaction
> > I have calculated the PMF by umbrella sampling.
> >
> > I was wondering how I can compare these two results together?
> >
> > Thanks,
> >
> > Regards,
> > Alex
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