From chemistry-request@ccl.net Fri Jan 18 01:33:21 1991 Date: Fri, 18 Jan 91 00:29:01 -0500 From: chemistry-request@ccl.net Status: RO >From berry@rainbow.uchicago.edu Fri Jan 18 00:28:56 1991 Date: Thu, 17 Jan 91 23:23:02 CST From: berry@rainbow.uchicago.edu (R.Stephen Berry) To: chemistry@ccl.net Date: Fri, 18 Jan 91 07:24:22 -0500 From: chemistry-request@ccl.net Status: RO >From grfamini@CRDEC4.APGEA.ARMY.MIL Fri Jan 18 07:24:13 1991 Date: Fri, 18 Jan 91 7:15:24 EST From: George R Famini To: chemistry%ccl.net%crdec7@crdec7.apgea.army.mil Subject: Computational Chemistry at MARM Date: Fri, 18 Jan 91 07:54:57 -0500 From: chemistry-request@ccl.net Status: RO >From FAX0236@uoft02.utoledo.edu Fri Jan 18 07:54:52 1991 Date: Fri, 18 Jan 91 07:59 EST From: "DOUGLAS A. SMITH" Subject: MM3 question To: chemistry@ccl.net Date: Fri, 18 Jan 91 12:37:51 EST From: George R Famini To: chemistry-request%ccl.net%crdec7@crdec7.apgea.army.mil Subject: Re: MM3 Status: RO Doug: What is MM3 having trouble with? The stretch, bend or dihedral parameters? Do you have the carbonyl carbons assigned as the correct type (it used to be type 3 in MM2)? Those carbons are not treated as double bond carbons, (type 2 in MM2), and consequently there were/are no type 2 to type 7 parameters. At least that's the way things used to be. (As you well know) I haven't used molecular mechanics in a while, and things might have changed, but if you haven't already thought of the above, it is a simple thing to fix, and (as we found out the hard way) a common mistake. George From chemistry-request@ccl.net Fri Jan 18 15:36:22 1991 Date: Fri, 18 Jan 91 14:45:25 -0500 From: chemistry-request@ccl.net Status: RO >From shenkin@avogadro.barnard.columbia.edu Fri Jan 18 14:45:19 1991 Date: Fri, 18 Jan 91 14:41:38 EST From: shenkin@avogadro.barnard.columbia.edu (Peter S. Shenkin) To: chemistry@ccl.net Subject: Biosym Users' Group Mailing List Date: Fri, 18 Jan 91 13:36 EST From: "DONALD B. BOYD" Subject: INDIANAPOLIS ACS MEETING To: chemistry@ccl.net Status: RO A cordial invitation is extended to participate in the "Symposium on Molecular Design and Modeling" at the 1991 Joint Central-Great Lakes Regional American Chemical Society Meeting. It will be held on Wednesday, May 29, through Friday, May 31 1991 at the University Place Executive Conference Center, IUPUI (Indiana University-Purdue University at Indianapolis), 850 West Michigan St., Indianapolis, Indiana 46223. Dr. Donald B. Boyd, Chairman Symposium on Molecular Design and Modeling Lilly Research Laboratories Eli Lilly and Company Indianapolis, Indiana 46285-1513 Telephone (317) 276-4232 If you would like to present a poster paper or give a short talk, please send an abstract to Dr. E. A. Mottel, Department of Chemistry, Rose-Hulman Institute of Technology, 5500 Wabash Ave., Terre, Haute, IN 47803-3999. Deadline for abstracts is February 15, 1991. Official ACS forms can be obtained by calling Dr. Mottel at 812-877-8315 or bitnetting Dr. Lee Bobbitt at rx15481@indylly. Speakers who have thus far agreed to participate are Dr. Bobby Barnett (P&G), Dr. Subhash C. Basak (University of Minnesota, Duluth), Dr. Mark G. Bures (Abbott), Dr. B. Vernon Cheney (Upjohn), Dr. Kurt Enslein (Health Designs), Dr. Kevin Gilbert (Indiana U.), Dr. David Gorenstein (Purdue U.), Dr. V. Joseph Klimkowski (Lilly), Dr. Konrad Koehler (Searle), Dr. Jan Labanowski (OSC), Dr. Kenneth M. Merz (Penn State), Dr. Michael D. Mullican (Parke-Davis), Dr. Dan Ortwine (Parke-Davis), Dr. Carol Post (Purdue), Dr. James P. Sluka (Lilly), Dr. John M. Stewart (U. of Colorado Medical School), and Dr. Eric Walters (NutraSweet). From: BOYD DONALD B (MCVAX0::QSAR) To: VMS MAIL ADDRESSEE (BITNET::"chemistry@ccl.net") cc: BOYD DONALD B (MCVAX0::QSAR) ---