Berk Hess schrieb: > Yes, we can agree that they are rigid bodies. > > I would say that you should get equipartitioning of rotational > degrees of freedom. > g_traj can compute rotational kinetic energies. > For you whole system you would have to make each water > an index group, select each water in g_traj and add all number up.
great, unless someone else is quicker than me I'll do this first thing tomorrow. Alex > > Berk _______________________________________________ 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/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/mailing_lists/users.php
