[gmx-users] Problem of Kinetic Energy
alexzheng42 at gmail.com
Wed Aug 3 07:25:06 CEST 2011
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.
More information about the gromacs.org_gmx-users