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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 06 2013 - 15:00:02 PDT
