[gmx-users] RE: heat capacity etc.

[Thomas Koller]

Hello,

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?

Thomas
-- 
GMX DSL Doppel-Flat ab 19,99 Euro/mtl.! Jetzt mit 
gratis Handy-Flat! http://portal.gmx.net/de/go/dsl