AMBER: Lennard-Jones parameters

From: zhan chen <chenzha1.msu.edu>
Date: Thu, 28 Feb 2008 01:41:02 -0600

Dear, all:

I got a problem in finding out the lennard-Jones parameters in parm99. In parm94 or parm 99,there is one set of parameters including the inernuclear seperation of the ij pair and the potential
well. I just don't know how can I calculate the A ,C value or sigma value for the lennard-jones formulas from these two parameters.

        ___ [ A C q1 q2 ]
          \ [ --- - --- + ----- ]
          /__ [ r^12 r^6 D r ]
         nonbonded
         pairs

         ___ [ sigma^12 sigma^6 q1 q2 ]
          \ [ ----- - --- + ----- ]
          /__ [ r^12 r^6 D r ]
         nonbonded
         pairs

The answers will be useful for me to compute the solvation free enery with Amber parameter. Thank you in advance!


Zhan

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Received on Sun Mar 02 2008 - 06:07:12 PST
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