[gmx-users] question about free energy
pratibha
kapoorpratibha7 at gmail.com
Fri Mar 28 07:48:35 CET 2014
Hi all,
I have a very basic question regarding free energy calculations.
Free Energy change= - kTln (P/Pmin) (as also mentioned in g_sham help)
where P is the probability density
>From statistical thermodynamics we know,
entropy change = klnP
and thus enthalpy would be zero in the above case (free energy change
=enthalpy change -T(entropy change))
So, does that mean we assume entropy to be zero while calculating free
energy?
I apologize if the question sounds too stupid.
Thanks in advance.
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