[gmx-users] g_dos

Faezeh Pousaneh fpoosaneh at gmail.com
Wed May 6 10:50:46 CEST 2015


I use g_dos to compute the quantum correction to the heat capacity. But I
realized that using option -normdos normalizes DoS to 3N where N is number
of atoms, however from theory it should be number of degrees of freedom.
For example I simulate rigid model of water and finally the obtained DoS
from groamcs gives 3N=9 instead of 6.

Can some one comment?

Best regards

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