[gmx-users] heat capacity etc.

Thomas Koller koller-thomas at gmx.de
Wed Mar 9 19:48:41 CET 2011


I want to calculate the isobaric heat capacity, the thermal expansion coefficient and the isothermal compressibility:

i) My value for the heat capacity (NPT) is very low. I used option -nmol. Whan can be the reason or is the calculation of this property not accurate with this tool? By the way, why is there always written c(v) although I analyze a NPT run c(P)?

ii) How can I obtain the thermal expansion coefficient from the NPT run, I can't see it? The isothermal compressibility is calculated.

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