[gmx-users] Problem of Kinetic Energy
Mark.Abraham at anu.edu.au
Wed Aug 3 07:54:17 CEST 2011
On 3/08/2011 3:25 PM, Size Zheng wrote:
> 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.
Read g_traj -h. The -ekt and -ekr options do not operate on atoms.
> 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.
A stationary swarm of bees has high KE, and yet the swarm has low
rotational and translational KE.
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