[gmx-users] g_dos

[Faezeh Pousaneh]

Hi,

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