Dear experts, This question has been asked several times before but so far it remains unanswered.
I would like to calculate the total energy (kinetic plus potential) for a group of molecules. In my case, I would like to look at certain water molecules. So far, I know that I can get the kinetic energy from g_traj, and some of the potential energy components by defining energy groups and using g_energy (Coul-SR, Coul-14, LJ-SR, LJ-14). It is unclear for me whether this is really all the components I need? Also, is there some technical reason why one doesn't get the average group kinetic/potential/total energy directly from g_energy by defining energy groups? Help will be appreciated! Hanne Antila PhD student Aalto University -- 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
