From chemistry-request@ccl.net Fri Apr 22 09:08:14 2005 Received: from turmiel.ch.uj.edu.pl (turmiel.ch.uj.edu.pl [149.156.71.252]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3MD87iM020171 for ; Fri, 22 Apr 2005 09:08:07 -0400 Received: from turmiel.ch.uj.edu.pl (localhost.localdomain [127.0.0.1]) by turmiel.ch.uj.edu.pl (8.12.8/8.12.8) with ESMTP id j3MC42FI019388 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NO); Fri, 22 Apr 2005 14:04:03 +0200 From: zborowsk[at]chemia.uj.edu.pl Received: (from apache@localhost) by turmiel.ch.uj.edu.pl (8.12.8/8.12.8/Submit) id j3MC42YL019386; Fri, 22 Apr 2005 14:04:02 +0200 X-Authentication-Warning: turmiel.ch.uj.edu.pl: apache set sender to zborowsk[at]chemia.uj.edu.pl using -f Received: from 149.156.95.36 (SquirrelMail authenticated user zborowsk) by mail.ch.uj.edu.pl with HTTP; Fri, 22 Apr 2005 14:04:02 +0200 (CEST) Message-ID: <1049.149.156.95.36.1114171442.squirrel[at]mail.ch.uj.edu.pl> Date: Fri, 22 Apr 2005 14:04:02 +0200 (CEST) Subject: Re: CCL:Hi, do anyone know how to solvate a sngle proton in G03? To: In-Reply-To: References: X-Priority: 3 Importance: Normal Cc: X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-2 Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new X-Spam-Status: No, score=0.2 required=5.0 tests=NO_REAL_NAME autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Well, maybe the calculations are possible from technical point of view. But are you sure that free H(+) ion can exist in the water environment?? It is obvious that the hydronium ion must be formed. Maybe Gaussian is an example of artificial intelligence computer code and it does not want to performed such calculations Kzys > Hi, everyone, > my input: > #p... scrf(iefpcm,H2O)... > > 1 1 > H .0 .0 .0 > > radii=bondi > ---------------------------------------------- > But it doesn't work > > err message: > United Atom Topological Model (UAO parameters set). > UA0: Hydrogen 1 is unbound. Keep it explicit at all point on the > UA0: potential energy surface to get meaningful results. > ---------------------------------------------- > Is such a calculation possible? > In fact, I want to find the free energy of H(+) in water, is it assumed > as 0? > > Thanks > > Jing Song > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line and send your message to: CHEMISTRY[at]ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST[at]ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ Krzysztof Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk[at]chemia.uj.edu.pl ICQ 158385743 gg 3817259 From chemistry-request@ccl.net Fri Apr 22 04:25:19 2005 Received: from cclh41.chm.tu-dresden.de (cclh41.chm.tu-dresden.de [141.30.198.41]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3M8PDog004337 for ; Fri, 22 Apr 2005 04:25:13 -0400 Received: from cclh41 (localhost [127.0.0.1]) by cclh41.chm.tu-dresden.de (8.11.3/8.11.3/SuSE Linux 8.11.1-0.5) with SMTP id j3M7KUQ22109 for ; Fri, 22 Apr 2005 09:20:34 +0200 Content-Type: text/plain; charset="iso-8859-1" From: Matthias Mann Reply-To: Matthias.Mann[at]chemie.tu-dresden.de Organization: TU Dresden To: chemistry~at~ccl.net Subject: Re: CCL:Arguslab is also free docking software for teaching and academic research :) Date: Fri, 22 Apr 2005 09:20:30 +0200 X-Mailer: KMail [version 1.2] References: <000f01c54690$259a6ec0$0300a8c0@planaria> In-Reply-To: <000f01c54690$259a6ec0$0300a8c0@planaria> MIME-Version: 1.0 Message-Id: <05042209203000.22094@cclh41> Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Aah, Version 4.1 ? Where can I find this? More stable than Ver. 4.0.1 ? BTW, the releases after 4.0beta does no longer run without administrator rights under Windows, so the use is problematic for teaching in computer pools ... Greetings, Matthias On Thursday 21 April 2005 18:35, you wrote: > I could not resist :) > > ArgusLab 4.1 is completely free for everyone and has a terrific docking > suite. The ShapeDock engine in ArgusLab is an "exhaustive" search > algorithm of my own invention and is very fast. > > ArgusLab also includes a large suite of electronic structure capabilities > including EHT, AM1, PM3, ZINDO, and a terrific interface to Gaussian 98 and > Gaussian 03. Also included is a nice 3D molecule builder and extensive > support for visualizing results, surfaces, etc. > > Get it for free at http://www.arguslab.com > > Cheers, > Mark -- Dr. Matthias Mann DV-Koordinator Fachrichtung Chemie und Lebensmittelchemie TU Dresden, D-01062 Dresden, Tel./Fax: +49 (351) 463-34286 Email: Matthias.Mann~at~chemie.tu-dresden.de From chemistry-request@ccl.net Fri Apr 22 05:30:16 2005 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3M9UDU9007900 for ; Fri, 22 Apr 2005 05:30:13 -0400 Received: from drugs.ucd.ie (137.43.140.40) by hawk.dcu.ie (7.0.016) id 41108D190109422E for chemistry{at}ccl.net; Fri, 22 Apr 2005 10:30:12 +0100 Subject: Summary: Effect of oxidation on electron density From: "Noel O'Boyle" To: chemistry{at}ccl.net Content-Type: text/plain; charset= Message-Id: <1114162212.32409.136.camel{at}drugs.ucd.ie> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.5 (1.4.5-9) Date: Fri, 22 Apr 2005 10:30:12 +0100 Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Thanks to everyone who replied to my original question about the similarity between the change in electron density after oxidation, and spin density of the resulting oxidised species: David Close, James Kirkpatrick, Cory Pye, James Eilers and Mikael Johansson. The answers are given below. Regards, Noel O'Boyle. -------------------- Original question: -------------------- Dear CCLers, I have a question related to visualising the instantaneous change in electron density accompanying oxidation (of a metal complex). I am using Gaussian03 and have calculated the electron density of the molecule in its oxidised state (at the geometry of the native state) and subtracted this from the electron density of the molecule in its native state. However, I have just noticed that the total spin density of the oxidised molecule gives an almost identical picture. Is this true in general? (I don't have a good understanding of what the total spin density shows.) Regards, Noel O'Boyle, University College Dublin. -------------------- Answers: David Close: -------------------- I am not sure I understand the question. But it may have to do with electron density versus spin density. Since you are removing an electron, you are creating a radical. True spin densities are defined as the difference between alpha and beta spin densities. You can see this two ways. The easiest is at the end of the printout where the Sum of the Mulliken spin densities are printed. So just looking at the Isotropic hyperfine couplings tells you which atoms have significant hyperfine couplings. To see where these came from you have to do a population analysis, and at the very end you will get a Gross orbital population where you can find the difference in alpha and beta spins. -------------------- James Kirkpatrick: -------------------- this is my(probably poor) understanding of the problem! The total spin density for the neutral molecule will be 0 everywhere because the wave function is "restricted", i.e. wherever there is an "up" electron there is also a "down" electron. For the oxidised molecules, if you use an unrestricted wavefunction the spin density will be more or less the spatial distribtuion of probability of finding an unpaired electron (most electrons will be more or less paired up in corresponding alpha and beta MOs, so will produce no net spin density, but the unpaired alpha HOMO will be unpaired), which will be very similar (identical if you use a retricted open shell slater determinant?) to the difference in charges betwee the neutral and charged molecules. Does that explain it more or less? Let me know if you get interesting answers to this interesting question! -------------------- James Eilers: -------------------- If you are doing RHF, yes. Total spin density is the excess of "alpha electron density" over "beta electron density". So if you remove 1 electron (oxidation) from the HOMO of a ground state singlet wavefunction and that HOMO orbital is fairly similar in the resulting cation (doublet), the density difference and the spin density will look very much alike. -------------------- Cory Pye: -------------------- Let alpha = electron density of spin-up electrons beta = electron density of spin-down electrons. alpha+beta = total electron density alpha-beta = spin density We will assume a 2N electron system (convention) from which we remove an alpha electron. let a superscript 0,+ denote the native and oxidized species let a subscript N indicate the number of electrons. You have calculated J=(alpha^+_N-1 + beta^+_N) - (alpha^0_N + beta^0_N) . The spin density is alpha^+_N-1 - beta^+_N Note that J=(alpha^+_N-1 - beta^+_N) + (beta^+_N - alpha^0_N) + (beta^+_N - beta^0_N) If the removal of the alpha electron doesn't affect muct the electrons of opposite spin, then the final term disappears because beta^+_N = beta^0_N The middle term simplifies to beta^0_N - alpha^0_N. If the native species is closed-shell, then it has no spin density and the middle term is 0. Under these conditions, the spin density of the reduced species remains. J = alpha^+_N-1 - beta^+_N -------------------- Mikael Johansson: -------------------- No. Spin density and total electron density difference are two different and more or less independent creatures, though they _can_ be located to similar regions of the molecule (as apparently for you). Spin density is much more free to change after, for example, oxidation/reduction. The electron density is much more restricted as it is bound by classical electrostatic forces. I've done some studies comparing electron and spin density changes during oxidation/reduction of iron porphyrins [1-3]. Perhaps they are of some interest. [1] M.P. Johansson, M.R.A. Blomberg, D. Sundholm, M. WikstrC6m, "Change in electron and spin density upon electron transfer to haem", Biochim. Biophys. Acta - Bioenergetics 1553 (2002) 183-187. [2] M.P. Johansson, D. Sundholm, G. Gerfen, M. WikstrC6m, "The Spin Distribution in Low-Spin Iron Porphyrins", J. Am. Chem. Soc. 124 (2002) 11771-11780 [3] M.P. Johansson, D. Sundholm, "Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study", J. Chem. Phys. 120 (2004) 3229-3236. -------------------- From chemistry-request@ccl.net Fri Apr 22 03:23:17 2005 Received: from iris.inc.bme.hu (iris.inc.bme.hu [152.66.63.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3M7NFYb000729 for ; Fri, 22 Apr 2005 03:23:16 -0400 Received: from dino (helo=localhost) by iris.inc.bme.hu with local-esmtp (Exim 3.36 #1 (Debian)) id 1DOsVF-0006Pm-00; Fri, 22 Apr 2005 09:23:05 +0200 Date: Fri, 22 Apr 2005 09:23:05 +0200 (CEST) From: Szieberth Denes To: Christian Boehme cc: chemistry_at_ccl.net Subject: Re: CCL:More on Compiling g03 on Opteron with pgf 5.2-4 In-Reply-To: <4267C1B2.1020906_at_gwdg.de> Message-ID: References: <4267C1B2.1020906_at_gwdg.de> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net On Thu, 21 Apr 2005, Christian Boehme wrote: > I have tried to compile Gaussian03 on our Opteron machines running under > SuSE SLES 9 using pgf version 5.2-4. While PGI 5.2-x is the supported > compiler suite according to gaussian.com webpages the build scripts of > our g03 version still contain 5.1 pathnames. I fixed this and Gaussian > seemed to compile without errors. However, the resulting binaries > segfault after just a few lines of output: > > Entering Gaussian System, Link 0=g03 > Initial command: > /usr/product/gaussian64/g03/l1.exe > /home/gwdg/GWDG/cboehme1/test/g03tests/Gau-28741.inp -scrdir=/ho > me/gwdg/GWDG/cboehme1/test/g03tests/ > > I looked at the strace and seemingly l1.exe segfaults for no obvious > reasons. Hi, What kernel are you running? My executables produced the same segfault using a 2.4.x kernel, but were running perfectly with 2.6.11. cheers, dino From chemistry-request@ccl.net Fri Apr 22 09:56:29 2005 Received: from cuces2.unisi.it (cuces2.unisi.it [193.205.4.8]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3MDuM0h024560 for ccl.net>; Fri, 22 Apr 2005 09:56:24 -0400 Received: from mailsrv.unisi.it by mailsrv.unisi.it (PMDF V6.2-X17 #30967) id <01LNECYIORSW91W3U5 <> mailsrv.unisi.it> for chemistry <> ccl.net; Fri, 22 Apr 2005 14:56:12 +0200 (MET-DST) Date: Fri, 22 Apr 2005 14:56:12 +0200 (MET-DST) From: forli <> unisi.it Subject: RE: CCL:Molecule coordinates to .3ds, .dxf or .cad files To: h.rzepa <> imperial.ac.uk Cc: chemistry <> ccl.net Message-id: <01LNECYIORSY91W3U5 <> mailsrv.unisi.it> X-yahMAIL: YAHMAIL AXP-1.8.0 (MIME) (PMDF) (CGILIB AXP-1.6.12/OBJ) X-Spam-Status: No, score=0.2 required=5.0 tests=NO_REAL_NAME autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net There are different ways to make conversion. You can do a PDB->VRML conversion using RasMol or other softwares, and then VRML->3ds/dxf. Depending on what chemical tool you use make first conversion, you can get ribbons, cartoons, CPK and so on... Second step will be the most difficult, I think, because at my knowledge there are no free tools to do that. Here you can find few links: http://www.pc.chemie.tu-darmstadt.de/research/vrml/pdb2vrml_right.shtml http://www.sienahts.edu/~che/vrmlchem.html http://www.okino.com/conv/imp_pdb.htm Shareware tool to convert directly PDB->3ds/dxf (some limiatations) If you find some free stuff to do everithing, please let me know. ciao, Stefano p.s. ...and you can post some snapshots of final product :) --- *********************************** Stefano Forli Dip. Farmaco Chimico Tecnologico Universita' degli Studi di Siena Via Aldo Moro I-53100 Siena, Italy Phone: ++39 0577 234307 Fax: ++39 0577 234333 e-mail: forli <> unisi.it *********************************** From chemistry-request@ccl.net Fri Apr 22 17:08:03 2005 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3ML7x3e018058 for ; Fri, 22 Apr 2005 17:07:59 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 788DD32419C; Fri, 22 Apr 2005 14:58:24 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 00353-05; Fri, 22 Apr 2005 14:58:22 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 867E23241A4; Fri, 22 Apr 2005 14:58:18 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Fri, 22 Apr 2005 15:08:25 -0400 X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: RE: Hi, do anyone know how to solvate a sngle proton in G03? Date: Fri, 22 Apr 2005 15:08:23 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78AD2 * srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Hi, do anyone know how to solvate a sngle proton in G03? thread-index: AcVHRNGWnMKtjPNMQbe7Oz+NUt/17AAKDdGg From: "Shobe, David" To: , X-OriginalArrivalTime: 22 Apr 2005 19:08:25.0364 (UTC) FILETIME=[A8C8E540:01C5476E] X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j3ML833e018072 If I remember correctly the cavity (which contains the molecule and from which the solvent is excluded) for the SCRF calculation is derived from the electron density. That could be a problem with H+. :-) You might get a usable solvation energy for "H+(aq)" by calculating SCRF for H3O+ and H2O, then subtracting the energies. The idea is that the equation: H+(aq) + H2O(aq) == H3O+(aq) ought to be thermoneutral. --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request * ccl.net] On Behalf Of zborowsk * chemia.uj.edu.pl Sent: Friday, April 22, 2005 8:04 AM To: sjsongjing * gmail.com Cc: chemistry * ccl.net Subject: CCL:Hi, do anyone know how to solvate a sngle proton in G03? Well, maybe the calculations are possible from technical point of view. But are you sure that free H(+) ion can exist in the water environment?? It is obvious that the hydronium ion must be formed. Maybe Gaussian is an example of artificial intelligence computer code and it does not want to performed such calculations Kzys > Hi, everyone, > my input: > #p... scrf(iefpcm,H2O)... > > 1 1 > H .0 .0 .0 > > radii=bondi > ---------------------------------------------- > But it doesn't work > > err message: > United Atom Topological Model (UAO parameters set). > UA0: Hydrogen 1 is unbound. Keep it explicit at all point on the > UA0: potential energy surface to get meaningful results. > ---------------------------------------------- > Is such a calculation possible? > In fact, I want to find the free energy of H(+) in water, is it > assumed as 0? > > Thanks > > Jing Song > > > > To send e-mail to subscribers of CCL put the string CCL: on your > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST * ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > use the Web based form from CCL Home Page Krzysztof Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk * chemia.uj.edu.pl ICQ 158385743 gg 3817259 -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY * ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST * ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Fri Apr 22 12:43:53 2005 Received: from mx.seanet.com (mx.seanet.com [199.181.164.10] (may be forged)) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3MGhmlD003171 for ccl.net>; Fri, 22 Apr 2005 12:43:49 -0400 Received: from planaria (c-24-18-186-63.hsd1.wa.comcast.net [24.18.186.63]) (authenticated bits=0) by milkyway.seanet.com (8.13.2/8.13.2) with ESMTP id j3MGhfNP085042; Fri, 22 Apr 2005 09:43:47 -0700 (PDT) (envelope-from mark <> arguslab.com) Reply-To: arguslab.com> From: "Mark Thompson" arguslab.com> To: "Matthias Mann" chemie.tu-dresden.de>, ccl.net> Subject: RE: Arguslab is also free docking software for teaching and academic research :) Date: Fri, 22 Apr 2005 09:43:42 -0700 Message-ID: <004501c5475a$7156a660$0300a8c0@planaria> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.6604 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 In-Reply-To: <05042209203000.22094@cclh41> X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi Matthias, Oops, I was so excited I transposed a couple of digits.... 4.01 is the latest version. I'll look into the administrator rights issue. Cheers, Mark -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request <> ccl.net]On Behalf Of Matthias Mann Sent: Friday, April 22, 2005 12:21 AM To: chemistry <> ccl.net Subject: CCL:Arguslab is also free docking software for teaching and academic research :) Aah, Version 4.1 ? Where can I find this? More stable than Ver. 4.0.1 ? BTW, the releases after 4.0beta does no longer run without administrator rights under Windows, so the use is problematic for teaching in computer pools ... Greetings, Matthias On Thursday 21 April 2005 18:35, you wrote: > I could not resist :) > > ArgusLab 4.1 is completely free for everyone and has a terrific docking > suite. The ShapeDock engine in ArgusLab is an "exhaustive" search > algorithm of my own invention and is very fast. > > ArgusLab also includes a large suite of electronic structure capabilities > including EHT, AM1, PM3, ZINDO, and a terrific interface to Gaussian 98 and > Gaussian 03. Also included is a nice 3D molecule builder and extensive > support for visualizing results, surfaces, etc. > > Get it for free at http://www.arguslab.com > > Cheers, > Mark -- Dr. Matthias Mann DV-Koordinator Fachrichtung Chemie und Lebensmittelchemie TU Dresden, D-01062 Dresden, Tel./Fax: +49 (351) 463-34286 Email: Matthias.Mann <> chemie.tu-dresden.de -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY <> ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST <> ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+