[gmx-users] hydrocarbons simulation
jalemkul at vt.edu
Sat Apr 11 22:04:26 CEST 2015
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 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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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