Dear, I want to calculate LJ and Electrostatic energies between two groups defined in index.ndx during rerun with original trajectory.
The following is what I tried: 1. insert "energygrps r_1 r_25" in the test.mdp file. 2. grompp -f test.mdp -c x.gro -o x.tpr -p x.top -n index.ndx 3. mdrun -nt 2 -rerun o.trr -s x.tpr -o x.trr -c x.gro -g x.log -e x.ene The simulation runs properly, but if I collect energy using g_energy, then values of all energy terms are same, although I choose different groups. In log file, "energygrp-flags[ 0]: 0". I think this means it calculate system energies instead of two specific groups I choose. Could you give me advice how to fix this problem? Thanks in advance. Hyunjin. -- 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
