[gmx-users] RE: heat capacity etc.

Thomas Koller koller-thomas at gmx.de
Thu Mar 10 05:57:50 CET 2011


i) I use a NPT ensemble and the tool g_energy to extract the heat capacity. Nose-Hoover thermostat and Parrinello-Rahman barostat are used. Why do I get always c(V)? 

ii) When I use the tool g_energy -vis, I get the thermal compressibility, the adiabatic bulk modulus, but not the thermal expansion coefficient. How can I get this?

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