Thank you, Mark I will try the test that you suggest.
A related question about g_traj. If -ekr and -ekt report the KE of the translational and rotational motion of a group, respectively, which implies a rigid body decomposition, then I assume that the total KE calculated from the sum of these two terms will be different from the full KE which is used to calculate the temperature reported by the -ot option, since the rigid body decomposition necessarily excludes any flexible internal motion. Correct? Roy -- View this message in context: http://gromacs.5086.n6.nabble.com/temperature-tp4658469p4891473.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
