[gmx-users] deltaG from PMF
s.neumann08 at gmail.com
Tue Aug 21 15:36:53 CEST 2012
Dear Gmx Users,
I got confused about reading free energy difference from PMF curve.
It is the difference between maximum value on PMF curve (plateau -
final state) and the starting point corresponding to minima.
So e.g. my curve starts at 0 [kcal/mol] going staright to minima of -2
kcal/mol and then increase obtaining plateau of 14 kcal/mol. DeltaG =
-16 kcal/mol or -12 kcal/mol ?
Please clarify me this,
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