[gmx-users] RE: heat capacity etc. (Thomas Koller)

[Thomas Koller]

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
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