On 7/25/13 8:25 AM, gromacs query wrote:
Dear All,
I am working on some molecule and I have defined atom types with OPLSaa and
all atom types really exist in oplsaa and well chosen so no approximation
in choosing atom types. During grompp, I found there are dihedral param
missing. e.g.
N CT CT NT
N CT CT N3
Is there any 'good' way of finding/assuming dihedral params for this? or I
should choose values of some nearby atom types?
The OPLS dihedral fitting strategy is exceptionally well explained in the
Kaminski 2001 paper (reference in Gromacs manual).
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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