Hi Mark, When I used the g_traj with options of -ekt and -ekr, i made a selection as follow
Group 0 ( System) has 6400 elements Group 1 ( TP4) has 6400 elements Select a group: 1 Selected 1: 'TP4' So according to you that g_traj uses the whole 1600-molecules' COM to report the value of translational and rotational kinetics energy, rather than the sum of all 1600 rigid molecules? Is there any other command or options can operate ekrot and ektrans on atoms or molecules? Many thanks, Size-- 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
