[gmx-users] FEP vs PMF

Alex alexanderwien2k at gmail.com
Mon Nov 21 18:13:27 CET 2016

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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