From chemistry-request@www.ccl.net Wed Aug 26 03:47:26 1998 Received: from risc1.chimorg.unifi.it (risc1.chimorg.unifi.it [150.217.26.120]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id DAA12085 Wed, 26 Aug 1998 03:47:04 -0400 (EDT) Received: from pc-chimichi.chimorg.unifi.it by risc1.chimorg.unifi.it (AIX 3.2/UCB 5.64/4.03) id AA20057; Wed, 26 Aug 1998 09:46:44 +0200 Message-Id: <9808260746.AA20057@risc1.chimorg.unifi.it> From: "Stefano Chimichi" Organization: Organic Chemistry Dept.-UNIFI To: chemistry@www.ccl.net Date: Wed, 26 Aug 1998 09:47:41 +0200 Mime-Version: 1.0 Content-Type: text/enriched; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Chirality check Reply-To: chimichi@risc1.chimorg.unifi.it Priority: normal In-Reply-To: X-Mailer: Pegasus Mail for Win32 (v3.01b) Dear Netters: I have the following question: stated that beta-D-glucose has the following absolute configuration 2R,3R,4S,5S,6R, after drawing the molecule with various packages, the chirality check with programs like Hyperchem or the nice WebViewer I always get an error for C4 (2R,3R,4R,5S,6R). There is perhaps something wrong in the algorithm? Your experience or suggestions will be gratefully appreciated. Regards SC Sorry for duplicate posting to other lists ******************************************************** Prof. Stefano Chimichi Organic Chemistry Dept. -UNIFI- Tel. 39+055+2757631 Via Gino Capponi, 9 Fax 39+55+2476964 I-50121 Firenze / Italy chimichi@chimorg.unifi.it http://www.chimorg.unifi.it/~chimichi ******************************************************** From chemistry-request@www.ccl.net Wed Aug 26 07:24:57 1998 Received: from risc1.chimorg.unifi.it (risc1.chimorg.unifi.it [150.217.26.120]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id HAA12452 Wed, 26 Aug 1998 07:24:55 -0400 (EDT) Received: from pc-chimichi.chimorg.unifi.it by risc1.chimorg.unifi.it (AIX 3.2/UCB 5.64/4.03) id AA14243; Wed, 26 Aug 1998 13:23:43 +0200 Message-Id: <9808261123.AA14243@risc1.chimorg.unifi.it> From: "Stefano Chimichi" Organization: Organic Chemistry Dept.-UNIFI To: "G.P.Moss" , CHMINF-L@LISTSERV.INDIANA.EDU Date: Wed, 26 Aug 1998 13:24:40 +0200 Mime-Version: 1.0 Content-Type: text/enriched; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re: chirality check Reply-To: chimichi@risc1.chimorg.unifi.it Cc: CHEMED-L@atlantis.UWF.EDU, chemistry@www.ccl.net Priority: normal In-Reply-To: X-Mailer: Pegasus Mail for Win32 (v3.01b) Status: RO Content-Length: 767 Dear Netters, following my previous message, I wish to thank Dr. G.P. Moss for the correction. I'm referring to beta-D-glucose in the "usual" pyranosidic form and I make a mistake in atom numbering. Obviously the correct one is (for this form): 1R, 2R, 3S, 4S, 5R whereas I get from the chirality check in programs: 1R, 2R, 3S, 4R, 5R Thanks again for your attention SC ******************************************************** Prof. Stefano Chimichi Organic Chemistry Dept. -UNIFI- Tel. 39+055+2757631 Via Gino Capponi, 9 Fax 39+55+2476964 I-50121 Firenze / Italy chimichi@chimorg.unifi.it http://www.chimorg.unifi.it/~chimichi ******************************************************** From chemistry-request@www.ccl.net Wed Aug 26 13:15:51 1998 Received: from mondo.aci.uni-heidelberg.de (mondo.aci.uni-heidelberg.de [129.206.56.141]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA16893 Wed, 26 Aug 1998 13:15:50 -0400 (EDT) Received: from mondo by mondo.aci.uni-heidelberg.de via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id TAA09587; Wed, 26 Aug 1998 19:14:44 +0200 Sender: steve@indi.aci.uni-heidelberg.de Message-ID: <35E44284.59E2@indi.aci.uni-heidelberg.de> Date: Wed, 26 Aug 1998 19:14:44 +0200 From: Stefan Reichling Organization: University of Heidelberg X-Mailer: Mozilla 3.02 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Conolly surface algorithm Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, does anyone have an algorithm written in C for the calculation of conolly surfaces ? thanks for any suggestions steve -- +---------------------------------------------------------------------+ | Stefan Reichling | | Anorganisch-Chemisches Instiut | | Tel +49-6221-548649 Universitaet Heidelberg | | Fax +49-6221-545707 INF 270 | | e-mail: steve@indi.aci.uni-heidelberg.de 69126 Heidelberg | | www: http://www.rzuser.uni-heidelberg.de/~il1 Germany | +---------------------------------------------------------------------+ From chemistry-request@www.ccl.net Wed Aug 26 11:39:50 1998 Received: from noc.radio-msu.net (noc.radio-msu.net [193.124.134.101]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA15950 Wed, 26 Aug 1998 11:39:47 -0400 (EDT) Received: (from yar@localhost) by noc.radio-msu.net (8.8.5/8.8.5) id TAA02061 for chemistry@www.ccl.net; Wed, 26 Aug 1998 19:35:52 +0400 (MSD) From: Yar Tikhiy Error-To: Message-Id: <199808261535.TAA02061@noc.radio-msu.net> Subject: Quantitative normal mode analysis To: chemistry@www.ccl.net Date: Wed, 26 Aug 1998 19:35:52 +0400 (MSD) X-Mailer: ELM [version 2.4ME+ PL37 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Colleagues, A lot of good software for visualizing IR vibrations exists today. However, movies seem insufficient in case of complex systems like cluster models with "adsorbed" molecules on them. I'd like to find out if there are any methods or software allowing assignment (approximate, of course) of normal modes to this or that group of atoms when given normal vibration forms. Thank you. SY, Yar Yaroslav Tikhiy