[gmx-users] heat capacity etc.

Thomas Koller koller-thomas at gmx.de
Fri Mar 11 08:58:25 CET 2011


i) I use a NPT ensemble to get the heat capacity c(p). But I always get c(V) when I use option -vis where some properties are listed. What is the standard way to extract the isobaric heat capacity? Which tool should I use?

ii) The thermal compressibility is never listed when I use g_energy. I use a NPT ensemble, same as in i). How can I get the thermal compressibility with g_energy exactly?

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