From nakiya@engin.umich.edu Fri May 8 15:29:43 1998 Received: from phoenix.engin.umich.edu for nakiya@engin.umich.edu by www.ccl.net (8.8.3/950822.1) id PAA27390; Fri, 8 May 1998 15:09:49 -0400 (EDT) Received: from localhost (nakiya@localhost [127.0.0.1]) by phoenix.engin.umich.edu (8.8.7/8.8.7) with SMTP id PAA28354 for ; Fri, 8 May 1998 15:09:49 -0400 (EDT) Date: Fri, 8 May 1998 15:09:48 -0400 (EDT) From: Naoko Akiya To: chemistry@www.ccl.net Subject: CCL: intermolecular potential In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Naoko Akiya nakiya@engin.umich.edu University of Michigan Dept. of Chemical Engineering phone (734) 764-7121 Ann Arbor, MI 48109-2136 fax (734) 763-0459 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=