I dont know exactly what you mean. Here you can see my output data:
Energy Average RMSD Fluct. Drift Tot-Drift ------------------------------------------------------------------------------- Potential -48.8499 1.82144 1.81841 -0.00781553 -0.3638 Kinetic En. 50.7548 1.42996 1.42991 -0.000872827 -0.0406286 Total Energy 1.90489 2.32653 2.3236 -0.00868836 -0.404429 Temperature 298.15 8.40003 8.39975 -8.84014e-05 -0.238666 Pressure (bar) 1.66395 713.24 713.236 0.00302056 8.15491 Volume 21.0391 0.179301 0.178412-2.2873e-05 -0.0617527 pV -0.45227 903.541 903.536 0.00377916 10.203 Heat Capacity Cv: 13.3969 J/mol K (factor = 0.0460384) Isothermal Compressibility: 3.71208e-05 /bar Adiabatic bulk modulus: 26939.1 bar i) How should I calculate the isobaric heat capacity with this values, bu udage of the Fluct. in the 3rd column? ii) How is the isothermal compressibility here calculated? Regards, Thomas -- Schon gehört? GMX hat einen genialen Phishing-Filter in die Toolbar eingebaut! http://www.gmx.net/de/go/toolbar -- 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
