From jmeehan@postoffice.utas.edu.au Tue Jun 1 11:57:26 1993 From: "John Meehan" Date: Tue, 1 Jun 93 15:57:26 EDT Message-Id: <301.jmeehan@postoffice.utas.edu.au_POPMail_3.1.8> To: Chemistry@ccl.net Subject: subscribe Please, subscribe John Meehan (jmeehan@bioch.utas.edu.au) John Meehan CH2-COOH Department of Biochemistry, O l University of Tasmania, HO-P-O-C-COOH G.P.O Box 252C Hobart 7001, OH l Tasmania, Australia. CH2-COOH email: jmeehan@bioch.utas.edu.au -- PHOSPHOCITRIC ACID -- A NATURAL, POWERFUL, NON-TOXIC INHIBITOR OF PATHOLOGICAL BIOMINERALIZATION.......WE'RE MAKING IT BETTER THAN EVER!!!!!!!! From ssidner@karplus.unmc.edu Tue Jun 1 04:46:58 1993 Date: Tue, 1 Jun 93 09:46:58 CDT From: ssidner@karplus.unmc.edu (Steve Sidner) Message-Id: <9306011446.AA20745@karplus.unmc.edu> To: chemistry@ccl.net Subject: Re: TRIPOS ASSOCIATES E-MAIL I believe it's support@tripos.com Steve Sidner Eppley Institute, University of Nebraska Medical Center From ole.swang@kjemi.uio.no Tue Jun 1 20:15:24 1993 Date: Tue, 1 Jun 1993 18:15:24 +0200 From: ole.swang@kjemi.uio.no Message-Id: <9306011615.AAkelvin09419@kelvin.uio.no> To: chemistry@ccl.net Subject: ASED-MO method Hello everybody, I am doing ab initio cluster model calculations on transition metal surface chemistry, and the calculations frequently get so large that the system administrators start to dislike me...... That is why I am looking for information about the Atom Superposition and Electron Delocalization Molecular Orbital (ASED-MO) method. The original reference is A. B. Anderson, J. Chem. Phys. 62,1187 (1975). Does anybody know how to get hold of source code for doing such calculations? Any information is appreciated. Best regards, Ole Swang From DSMITH@uoft02.utoledo.edu Tue Jun 1 12:20:32 1993 Date: Tue, 01 Jun 1993 17:20:32 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Re: A Program to Predict Crystal Structure To: P84031%BARILVM.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU Message-Id: <01GYVE6HB3M00013B7@UOFT02.UTOLEDO.EDU> >Dear Netters: > > I am looking for a program to calculate/predict the "best" (lowest >in energy or highest in density, within a defined potential) crystal >arrangement of organic molecules. The important point: For the molecules >of interest, no crystallographic data, such as point group, unit cell >dimensions etc., is available. > > Any help will be greatly appreciated. > > Pinchas Aped Anne Chaka, now at Lubrizol, wrote a program such as this for her Ph.D. work under Gilles Klopman while at Case Western Reserve University. I am not sure if she is distributing it, but I seem to recall that Gilles was going to market it through one of his companies. You can reach Anne at: Dr. Anne Chaka The Lubrizol Company 29400 Lakeland Blvd. Wickliffe, OH 44092 voice: 216-943-1200 You can reach Gilles at: Professor Gilles Klopman Department of Chemistry Case Western Reserve University 2074 Adelbert Rd. University Circle Cleveland, OH 44106 216-368-3618 My apologies to both Anne and Gilles for whatever amount of phone calls or mail this generates. Doug Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu