On 2011-03-12 07.52, Thomas Koller wrote:
Thanks,
the equation for the heat capacity is:
c(P) = delta(H(average))/delta(T(average))
So do it have to take the fluctuations (which are listed with g_energy) of
U(tot) and pV as well as of T to calculate c(P)? The problem is the delta.
The same is with the thermal compressibility:
a(P) = 1/V(average) * delta(V(average))/delta(T(average))
Another question: Why should I take U(tot) and not only the potential for c(P)?
The same is for the heat of vaporization, here also with U(tot)?
Regards,
Thomas
You need to compute the enthalpy = Etot + pV. The fluctuations in Etot
and pV are correlated and compensate each other to some extent, and
hence you need to sum the two first and compute the fluctuations afterward.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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