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 -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
