[gmx-users] temperature

[Roy Roshko]

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.

Roy


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