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. 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. Many thanks, Size Zheng-- 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
