From svedung@phc.chalmers.se Mon May 11 06:10:36 1998 Received: from idun.phc.chalmers.se for svedung@phc.chalmers.se by www.ccl.net (8.8.3/950822.1) id FAA17007; Mon, 11 May 1998 05:15:41 -0400 (EDT) Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by idun.phc.chalmers.se (8.8.8/8.8.7) with ESMTP id LAA20104; Mon, 11 May 1998 11:15:41 +0200 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id LAA14419; Mon, 11 May 1998 11:15:41 +0200 Date: Mon, 11 May 1998 11:15:40 +0200 (MDT) From: Harald Svedung To: Naoko Akiya cc: chemistry@www.ccl.net Subject: Re: CCL:intermolecular potential In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I've just entered this field but i would like to sugest keeping the geometries from the non interacting case at first due to the lower cost and then check what hapends when you let go. There might be a severe (?) softening of the interaction and a decrease in repulsive distance. just a thought.. :-) /Harald On Fri, 8 May 1998, Naoko Akiya wrote: > > 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 > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: nakiya@engin.umich.edu > -- Original Sender From: Address: nakiya@engin.umich.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > Harald Svedung (M.Sc.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/