So it should be monoatomic? Because this ion is a complex ion which has 19 atoms. So there would be no way of neutralizing with that kind of an ion using genion I guess.
Best regards Sajeewa On Wed, Jan 18, 2017 at 9:37 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 1/18/17 3:04 AM, Sajeewa Pemasinghe wrote: > >> Hi all, >> >> I have an itp file to a new residue MGH. It is an ion with a (+2) charge. >> I >> have included the itp file in the topology file using #include MGH.itp. My >> question is, will I be able to use this MGH ion to neutralize my system >> using "gmx genion" without any further modifications to the forcefield >> files? If there are further modifications needed could you please tell me >> what they are? >> >> > gmx genion will a monoatomic ion of whatever name you choose (-pname) and > whatever charge (-pq). The name you give should match whatever is in > MGH.itp. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 629 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > ================================================== > -- > 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. > -- 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.