AMBER Archive (2003)

Subject: Lennard-Jones A and B coefficients

From: Gus Carri (carri_at_charles.polymer.uakron.edu)
Date: Tue Jul 08 2003 - 17:53:56 CDT

        Hello, I would like to know how the A and B coefficients of the
Lennard-jones potential are computed in the prmtop file. I created Benzene
for example and the A coefficient comes out to be 8.199E+05 and the B is
5.311E+02. I cannot get these numbers if I use the procedure explained in
the website (FAQ, van der Waals...) if I use the parameters given in
Amber7/dat/leap/parm/gaff.dat. I'd appreciate some help.

                        Gus