Dear all, I am trying to compute the interaction energy between a small peptide and water from a short MD simulation (54a7, reaction-field, Verlet, GPU, gmx 5.04, 1 peptide, 3200 SOL molecules). I have specified SOL and Protein as energy groups. Contrary to my expectations, LJ and Coul energies outputed by 'gmx energy' for SOL-SOL and Protein-SOL are all zero. Is that normal or is it a known bug ?
Best wishes Quentin <http://cybase.org.au/> PS: The LJ and Coul energies of Protein-Protein are not zero. Simulation ran fine and was stable (rms and total energy) -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
