[gmx-users] Problem of Kinetic Energy

[Size Zheng]

Hi, there,

I simulate a simple system of pure water with rigid TIP4P model in NVT at 273K.

Why the total kinetic energy, reported from g_energy, is not equal to
the sum of the rotational kinetic energy and the translational kinetic
energy, which are obtained from g_traj with options of -ekt and -ekr.

Even though I normalize the total kinetic energy (reported from g_energy)
with molecular number, its value is still not equal to the sum of the
rotational and translational kinetic energy ,obtained from g_traj
with options of -ekt and -ekr.

Many thanks,

Size Zheng