Dear all,
I run thermodynamic integration simulation with gromacs and got the free energy
by g_bar command.
I also would like to estimate this free energy by using Zwanzig relationship of
\DeltaG = -RT ln (<exp{-\Delta U_(ij)/RT}>_i
Here U is the potential energy, right?
However the results that I am getting with g_bar (82 kcal/mol) and with Zwanzig
equation (406 kcal/mol) are totally different.
Do anyone has an idea why I am getting that different results?
Bests
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