On 10/15/16 1:35 PM, SAKO MIRZAIE wrote:
I want to simulate the quantum dot PbSe (QD) by gromacs and amber 99sb FF.
but, as you know, gromacs doesn't know this QD and its MD parameters is not
exist. how can I find the Lennard jones parameters and partial charges for
I don't think there's anything in AMBER99sb (or any biomolecular force field,
for that matter) that will be of use to you. For something like PbSe, if
parameters don't already exist in the materials community, you have to
parametrize them completely de novo. You'll need some form(s) of target data -
structural, energetic, etc. to be able to know if you're on the right track.
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
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