Hello all,
I ran a MD simulation of TIP4P water in the NVT ensemble (976 molecules,
density=0.98 g/cm3, T=300K (Nose-Hoover), SETTLE and PME enabled). This
works out fine, i.e. I get a correct radial distribution function
(g_OO), but the heat capacity (C_V) is wrong. I calculated it using the
command:
$ g_energy -f ener.edr -ndf 6 -nmol 976
and get the value below (which sould have been approximately 75 J/(mol*K)).
Is the command above incorrect?
Kind regards
Andreas
Energy Average RMSD Fluct. Drift
Tot-Drift
-------------------------------------------------------------------------------
Potential -41.1524 0.478018 0 -3.69759
-36.9796
Kinetic En. 7.48322 0.282052 0 -4.33977
-43.4021
Total Energy -33.6692 0.604335 0 -8.03739
-80.3819
Temperature 300.006 11.3076 11.2959 -0.178262
-1.7828
Heat Capacity Cv: -3.94726 J/mol K (factor = 2.77307)
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