On Mon, Jan 17, 2011 at 9:28 AM, Justin A. Lemkul <[email protected]> wrote: > > > Vitaly Chaban wrote: >>> >>> while using grompp I got a message : >>> >>> " System has non-zero total charge: -9.999998e-01" >>> >>> This is non integral charges. What should I add using genion? >>> +1 charge? Why am I getting such non integral charges? >>> I also checked for any breakage in the chain and found no such >>> ends. >>> >>> Kindly suggest >>> >>> With Regards >>> MKS >> >> Dear MKS: >> >> You should check the topology file(s) personally since it(they) >> presumably not healthy. >> > > The magnitude of the deviation from -1 (only 0.000002) is almost certainly > due to rounding errors and is nothing serious in this case. > > -Justin
So, one more cation is exactly what you need. -- ========================= Dr. Vitaly V. Chaban, Ph.D. Department of Chemistry University of Rochester Rochester, New York 14627-0216 The United States of America ========================= -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
