Roy.Roshko at ad.umanitoba.ca
Mon Mar 26 23:23:46 CEST 2012
Dear gromacs users,
Aside from a scale factor, should the time dependence of the temperature T(t) extracted from the .trr file with g_traj for a given residue be identical to the time dependence of the total kinetic energy (translational + rotational) K(t) extracted from the .trr file with g_traj for the same residue? If not, why not? Based on the formal relationship between the kinetic energy and temperature (T ~ v^2) we expect them to be identical but our simulations do not yield this result. Any information would be much appreciated.
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