[gmx-users] FEP vs PMF

[Billy Williams-Noonan]

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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