Hi Dear Gromacs users, I have a question about the total charge of a system. I executed pdb2gmx command which the result is quited below:
"Keeping all generated dihedrals Making cmap torsions...There are 7808 dihedrals, 591 impropers, 5298 angles 7596 pairs, 2922 bonds and 0 virtual sites Total mass 20072.826 a.m.u. Total charge -3.000 e Writing topology Including chain 1 in system: 2869 atoms 180 residues Including chain 2 in system: 2869 atoms 180 residues Including chain 3 in system: 2869 atoms 180 residues Now there are 8607 atoms and 540 residues Total mass in system 60218.478 a.m.u. Total charge in system -9.000 e" If I want to neutralize the system with Na atoms, how many atoms should I add? 3 or 9? I think I need 9 atoms, but I am not sure about that. Best Regards. S. Faraji -- 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
