Hello, 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. Regards, 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 [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
