[gmx-users] Heat capacity Cv
alexanderwien2k at gmail.com
Wed Apr 20 11:06:52 CEST 2016
Dear Gromacs user,
In order to get heat capacity for a solid, I do a long and well converged
mini-NPT-NVT simulations and then invoke below command to get Cv;
gmx energy -f nvt.edr -nmol 8192 -fluct_props -driftcorr -b 500 -o cv.xvg
However, Cv comes always to "24.5815 J/mol K" for different temperature (20
K, 50, 100 K ... 298.15 K ...).
Cv=24.5815 J/mol K is quite reasonable for T=298.15 K and higher
temperature agreeing well with DuLong–Petit law and my quantum
calculations, but I expected to see decreasing in Cv for lower temperature
based on the same rules.
Quantum correction also does not help as it is a plus.
So, any idea would be greatly appreciated.
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