From andre@barolo.ciam.unibo.it Mon Feb 16 06:12:14 1998 Received: from barolo.ciam.unibo.it for andre@barolo.ciam.unibo.it by www.ccl.net (8.8.3/950822.1) id FAA21048; Mon, 16 Feb 1998 05:32:24 -0500 (EST) Received: from localhost (andre@localhost) by barolo.ciam.unibo.it (8.8.5/8.8.5) with SMTP id MAA10107 for ; Mon, 16 Feb 1998 12:29:52 +0100 Date: Mon, 16 Feb 1998 12:29:52 +0100 (MET) From: "Andre' Krug" To: chemistry@www.ccl.net Subject: MM3 parameters for Gold In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'er, I'm looking for MM3 parameters for Gold. Up to date I have only a publication by Allinger et al. available that describes a general scheme for choosing unknown parameters (J. Mol. Struct. (Theochem) 312 (1994), 69-83). If there are any Au parameters for other force fields then I'm also very interested to get them. Many thanks in advance. Andre Krug -------------------------------------------------------------------------- | Andre' Krug | E-Mail: andre@barolo.ciam. | | Dipartimento di Chimica "G. Ciamician" | unibo.it | | Universita' degli Studi di Bologna | Phone: +39-51-259473 | | Via F. Selmi 2 | Fax: +39-51-259456 | | I-40126 Bologna (Italy) | | -------------------------------------------------------------------------- From bruno@antas.agraria.uniss.it Mon Feb 16 18:12:20 1998 Received: from cinymp.cineca.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id RAA28001; Mon, 16 Feb 1998 17:13:49 -0500 (EST) Received: from antas.agraria.uniss.it by cinymp.cineca.it (5.61/UNICOS-PP) id AA17795; Mon, 16 Feb 98 23:14:26 +0100 Date: Mon, 16 Feb 1998 23:11:38 +0100 (NFT) From: "Dr. Bruno Manunza" To: "Andre' Krug" Cc: chemistry@www.ccl.net Subject: Re: CCL:MM3 parameters for Gold In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 16 Feb 1998, Andre' Krug wrote: > > Dear CCL'er, > > I'm looking for MM3 parameters for Gold. Up to date I have only a > publication by Allinger et al. available that describes a general scheme > for choosing unknown parameters (J. Mol. Struct. (Theochem) 312 (1994), > 69-83). If there are any Au parameters for other force fields then I'm > also very interested to get them. > > Many thanks in advance. > Andre Krug Dear Andre, you may check the Periodic Table of Parameters at http://www.chamotlabs.com/cl/Freebies/Table/parameters-table.html which report some references for Au parameters. Hope it helps Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it