Dear Anil: If the charge is integer, I believe this depends only on your protein, and you are the only one who knows the answer. If the charge is not integer, then these are rounding errors.
-- Dr. Vitaly V. Chaban Department of Chemistry University of Rochester Rochester, NY 14627-0216 United States of America > Dear friends, > > please tell me, what are the possible reasons for the system total charge in > not zero and the need to neutralise it in MD simulation of the proteins. > > -- > Anil R.Mhashal > Research fellow > Physical Chemistry Division > National Chemical Laboratory > Pune -- 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
