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
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
