Subject: CCL: intermolecular potential

From: Naoko Akiya <[email-masked]>
Date: Fri, 8 May 1998 15:09:48 -0400 (EDT)

Hello,

I have a very basic question -- please bear with me.  I am still trying to
learn the basics, and unfortunately, there is no one around me who can
answer this question.

I plan to do a simulation of a solution, with one solute molecule
surrounded by solvent molecules.  Before I do the simulation, I need to
obtain parameters for the intermolecular and intramolecular potential
models.

I plan to use the intramolecular potential models available in the
literature for both the solute and the solvent.  For the intermolecular
potential, I will just use the Lennard-Jones and electrostatic interaction
terms, but I still need to obtain the parameters.

I would like to obtain those parameters by fitting the ab initio
interaction energies to this intermolecular potential.  This is where I
have a question (finally).  When I calculate the interaction energies by
ab initio methods, should I keep the geometries of the solute and the
solvent molecules fixed to the equilibrium geometries as specified by the
intramolecular potential models that I chose?  I am inclined to do so, but
I wanted to get the opinions of the experts...

Thank you very much for your patience.

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  Naoko Akiya                        [email-masked]
  University of Michigan                
  Dept. of Chemical Engineering      phone (734) 764-7121        
  Ann Arbor, MI 48109-2136	     fax   (734) 763-0459
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