[gmx-users] RE: heat capacity etc. (Thomas Koller)
koller-thomas at gmx.de
Sat Mar 12 07:52:16 CET 2011
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)?
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