From pc1@pctc.chemie.uni-erlangen.de Thu Jan 21 13:19:42 1993 Message-Id: <9301211119.AA13934@pc1.chemie.uni-erlangen.de> To: chemistry@ccl.net Subject: Looking for people who would like to test a program. Date: Thu, 21 Jan 93 12:19:42 +0100 From: Inst.f.Phys.Chem. I Hello, I am looking for some people, who would like to test a program, before I make it Public-Domain. It combines an editor for mopac-input-files with the possiblity to view the resulting structure, so that during the construction of the Z-matrix one has the possibility to check it. The program is written for Personal Computers. It does not require anything, but a Coprocessore does improve the performance. Anyone who is interested to test the program, should send me a note. Peter Gedeck Inst. f. Physikalische Chemie I Egerlandstrasse 3 8520 Erlangen Germany Tel: ++9131 - 85 7335 Fax: ++9131 - 85 8307 E-Mail: gedeck@pctc.chemie.uni-erlangen.de From nauss@wrair-emh1.army.mil Thu Jan 21 02:50:00 1993 Message-Id: <199301211314.AA17856@oscsunb.ccl.net> Date: 21 Jan 93 07:50:00 EST From: nauss@wrair-emh1.army.mil Subject: Sugar conformation To: "chemistry" Netters - As an addendum to Shaun Black's request for information about glucofuranose, I have a small project on-going concerning a molecular dynamics simulation of galactofuranose. I would also be interested in experiences others have had with modeling carbohydrates and especially furanose forms. I have quite a bit already on ribose and deoxyribose but virtually nothing on any other furnaose. What force fields have others used? I understand that carbohydrate force fields are a somewhat open topic at the moment. Thanks ... Jeff Nauss -------------------------------------------------------------------------------- E-mail address: nauss@wrair-emh1.army.mil Mailing Address: Department of Gastroenterology Division of Medicine Walter Reed Army Institute of Research ATTN: MAJ Jeffrey L. Nauss, Ph.D. Washington, D.C. 20307-5100 Telephone: 202-576-3485 From ABRASH@urvax.urich.edu Thu Jan 21 07:11:11 1993 Date: 21 Jan 1993 12:11:11 -0500 (EST) From: ABRASH@urvax.urich.edu Subject: Normal coordinate analysis To: chemistry@ccl.net Message-Id: <01GTS39BBDZ000033G@urvax.urich.edu> Help! A student and I are trying to refine the force field for vinyl iodide, by adding the experimental vibrational frequencies of d5 vinyl iodide to the input data. We are having trouble figuring out the G matrix, and are finding Wilson Decius and Cross somewhat opaque. Can anyone help us with 1) A reference for a more tranparent explanation of how one actually does this analysis. 2) Software, algorithm's, etc to do the analysis. 3) Alternative approaches to the FG matrix approach which may be easier> Sam ABrash Abrash@URVAX From jtgolab@amoco.com Thu Jan 21 10:28:04 1993 Date: Thu, 21 Jan 1993 16:28:04 -0600 From: jtgolab@amoco.com Message-Id: <9301212228.AA18139@vacc47.nap.amoco.com> To: chemistry@ccl.net Subject: Settle a Bet? Okay Netters, something to sink your teeth into... I am having an argument (believe it or not) on site. Is it semi-empirical, semiempirical, or SemiEmpirical? As a follow-up, is 'ab initio' still italicized in formal papers? :Joe Golab jtgolab@nap.amoco.com From fisher@scripps.edu Thu Jan 21 10:06:15 1993 Date: Thu, 21 Jan 93 18:06:15 PST From: fisher@scripps.edu (Cindy Fisher) Message-Id: <9301220206.AA24544@crystal.Scripps.EDU> To: chemistry@ccl.net Subject: Re: Settle a Bet? According to "The ACS Style Guide" (1986) published by the American Chemical Society, it would be semiempirical (no hyphen), and ab initio is explicitly given as an example of a common Latin phrase that should not be italicized. The rules on both might vary depending on the editorial standards of the journal. =========================================================================== Cindy Fisher Department of Molecular Biology--MB4 The Scripps Research Institute 10666 North Torrey Pines Road La Jolla, CA 92037 E-mail to: fisher@scripps.edu From rrk@iris3.chem.fsu.edu Fri Jan 22 02:05:41 1993 Date: Fri, 22 Jan 93 02:05:41 GMT From: rrk@iris3.chem.fsu.edu (Randal R. Ketchem) Message-Id: <9301220205.AA00908@iris3.chem.fsu.edu> To: CHEMISTRY@ccl.net Subject: Re: Settle a Bet? >I am having an argument (believe it or not) on site. Is it semi-empirical, >semiempirical, or SemiEmpirical? As a follow-up, is 'ab initio' still >italicized in formal papers? What's the difference? We all know what they mean. However, I would vote for semi-empirical. +---------------------------------------------------------------------------+ |Randal R. Ketchem ***CELEBRATE FREEDOM*** | |Institute of Molecular Biophysics The Holy Bible by God | |Florida State University /_/\/\ 1984 by George Orwell | |Tallahassee, FL 32306-3015 \_\ / A Farewell to Arms by Ernest Hemingway| |904.644.7798 /_/ \ The Catcher in the Rye by J.D. Salinger| | \_\/\ \ Flowers for Algernon by Daniel Keyes | |Internet: rrk@sb.fsu.edu \_\/ ***READ A BANNED BOOK*** | +---------------------------------------------------------------------------+ From AHOLDER@VAX1.UMKC.EDU Thu Jan 21 14:58:53 1993 Date: 21 Jan 1993 20:58:53 -0600 (CST) From: Andy Holder Subject: Gambling (in public) is not good news! To: chemistry@ccl.net Message-Id: <01GTSLRDIU3AAAUL43@VAX1.UMKC.EDU> It's "semiempirical". I'm not sure about ab initio. I have seen it both ways recently. I think that JACS has stopped italicizing it, however. Andy =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 315 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=