[gmx-users] RE: heat capacity etc. (Thomas Koller)

[Thomas Koller]

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

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