That's almost certainly Wang, J; Cieplak, P; Kollman, P.A. J. Comput. Chem. 2000, 21, 1049-1074.
-----Original Message-----
From: egeh00 [mailto:egeh00.aol.com]
Sent: Tuesday, August 06, 2013 6:44 PM
To: askamber
Subject: [AMBER] Questions about improper dihedral scan?
Dear all,
I am a new graduate student in the University of Arkansas. Now, I am parameterizing a sulphonic acid compounds which has a benezene ring in OPLS force field. It's easy to make a dihedral scan in Gaussian with Z-Matrix coordinate. But when I tried to do the simulation. I found there was no improper dihedral parameters in OPLS force field for benzene. The problem is I cannot find the improper dihedral in Z-matrix coordinate, so I do not know how to start the improper dihedral scan.
I saw that GAFF has certain items, and most improper dihedrals have the same reference "Junmei et al.1999". I cannot find the artice, could you give me some more detail about this article?
Sincerely,
Xiaoquan Sun
2013-08-06
egeh00
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Received on Tue Aug 06 2013 - 18:30:03 PDT
