Hi Sundar, Just add 0.748 Cl-
But you might want to go back through your workflow and the topology resulting from it, to see how you ended up with a non-integer charge. It is sort of unphysical. Cheers, Tsjerk On Tue, Dec 13, 2011 at 11:59 AM, Sundargenesan <sundargene...@gmail.com> wrote: > Dear GROMACS users, > > > Total charge of my system: > > Including chain 1 in system: 2041 atoms 207 residues > > Including chain 2 in system: 2036 atoms 206 residues > > Including chain 3 in system: 44 atoms 1 residues > > Now there are 4121 atoms and 414 residues > > Total mass in system 46007.483 a.m.u. > > Total charge in system 0.748 e > > > > Is it possible to make charge in system zero and how? > > > Thanks in advance for your reply > > > -- > 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 -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Molecular Dynamics Group * Groningen Institute for Biomolecular Research and Biotechnology * Zernike Institute for Advanced Materials University of Groningen The Netherlands -- 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
