On 11/9/15 12:04 PM, faride badalkhani wrote:
Dear all, I have parameterized a relatively large molecule (136 atom) with PRODRG server, and then I assigned charges and charge groups in a building bock style manner. I know that my system include a total +8 charge, but when I execute genbox command i receive the following note: System total charge: 0.000 what should I do to overcome this problem?
What genbox reports means nothing. It can't calculate charge from coordinates. -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.
