On 4/11/15 3:34 AM, saly jackson wrote:
Dear all Hope you are fine. To define an alkane molecule such as hexane I have defined its bonds, angles and cdihedrales according to amber forcefield. for non-bonded interactions I also have defined LJ and Columbic pair potentials. I am wondering if we need to consider special bonds for alkanes such as n-hexane and n-decane?
What exactly would constitute a "special bond" in an alkane? -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 [email protected] | (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 [email protected].
