[gmx-users] FEP vs PMF
billy.williams-noonan at monash.edu
Mon Nov 21 21:06:53 CET 2016
If you're calculating an absolute free energy of dissociation, why would it
be a "\Delta\Delta G"?
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?
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Billy Noonan* | *PhD Student *|* Bsci ( *Adv* ), IA Hon
**|* +61420 382 557
Monash Institute for Pharmaceutical Sciences ( *MIPS* )
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