Hi there, I'm trying to find the kinetic energy for a single molecule in the system.
I generated one individual group for the molecule in index.ndx file, and also put energygrps = ** (** is the name of the group represented the single molecule) in the .mdp file. But g_energy only allowed me to produce the total kinetic energy of the whole system. For the singe molecule, there were only LJ, Coulomb and T options. Is there any method to generate the kinetic energy just for the single molecule? 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
