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 -- NEU: FreePhone - kostenlos mobil telefonieren und surfen! Jetzt informieren: http://www.gmx.net/de/go/freephone -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
