From chemistry-request@server.ccl.net Fri Jun 2 05:39:42 2000 Received: from beta.chem.msu.ru (beta.chem.msu.ru [195.208.208.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA27661 for ; Fri, 2 Jun 2000 05:39:40 -0400 Received: from analyt4711 (analyt471-1.chem.msu.ru [195.208.209.168]) by beta.chem.msu.ru (8.9.3/8.9.3) with SMTP id NAA25700 for ; Fri, 2 Jun 2000 13:39:27 +0400 (MSD) Message-ID: <005401bfcc7f$18edbe10$a8d1d0c3@chem.msu.ru> From: "Michael G. Razumov" To: Subject: SUMMARY: MM calculation of the stacking structures Date: Fri, 2 Jun 2000 13:41:23 +0300 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2014.211 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2014.211 Hi! Some time ago I've asked a question about molecular mechanics calculations of stacking structures: //////// ORIGINAL MESSAGE ///////////// Could anybody help me with a problem, concerning MM calculation of the stacking structures? I have (theoretically) two plane aromatic structures (Ni(II) phtalocyaninates), one above another, bound with each other between benzene rings by some flexible carbon chains. The question is: will the planes come off each other if the length of these chains is long enough? Or will they fix at some distance from each other? For example, calculating these systems with standard molecular mechanics with electrostatic interactions turned off, one will result in two planes at distance about sum of van-der-Waals radii (C-C) as there is a minimum of this function here. _Is there any physical sense of such structure?_ Maybe, pi-pi interaction should be also taken into account? Probably, I need to turn on electrostatic interactions? If so, were from to take partial atomic charges? //////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////// Thanks to Luigi Cavallo and Michael Charlton for the help. /////////////// Luigi Cavallo's answer //////////////////// To properly simulate benzene dimer, for example, you MUST use atomic charges. Usually, the C charge is something between -0.10 and -0.15, but you have to check for the particular force field you're using. Without charges, the benzene dimer minimizes to a geometry with the 2 rings one on top of the other, at the minimum C-C vdw distance, as you find. However, this geometry is overstabilized with respect to the "real" minimum, which has the 2 rings perpendicular each other. At least as it come from ab initio calculation, as it is in the X-ray structure of solid benzene, as it comes when you add charges with a MM force field. //////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////// ////////////// Charlton, Michael's answer ///////////////////// Although I am no longer involved in modelling PCs, in my old job, my colleagues examined stacking interactions, and got reasonable lattice / sumblimation enthalpies using force fields with atom-centred point charges. We often used AM1 for these charges, but this is not applicable in your Ni case. We also used either Gasteiger-Marsili or QEq (from Cerius) charges - these are more applicable to metals. I seem to remember relatively little sensitivity of the lattice energy on the choice of charges. HOWEVER, Chris Hunter (Sheffield University (UK), and a much greater authority on these systems than I am) showed that to reproduce pi-pi stacking geometries effectively, you have to use non atom centred charges. In particular, he placed partially-charged dummy sites above and below the system to mimic pi effects and reproduced aromatic stacking very well. (I believe he Christened them "Zeds". ) Unfortunately, I don't have a reference to this work to hand, but you may be able to find Chris on the university web site. As a final note, pi-pi stacking makes up a large proportion of the phthalocyanine packing energy, which is itselfe very strong. If you are trying to model pulling the system apart, you will need to include it in your calculations. //////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////// ---------------------------------------------------------------------------- --------- Michael G. Razumov, Postgraduate Student of Kurnakov Institute of General and Inorganic Chemistry and Lomonosov Moscow State University E-Mail: michraz@analyt.chem.msu.ru michael@analyt.chem.msu.su ICQ UIN: 25169010 From chemistry-request@server.ccl.net Fri Jun 2 09:49:39 2000 Received: from nottingham.ac.uk (pat.ccc.nottingham.ac.uk [128.243.40.194]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA29543 for ; Fri, 2 Jun 2000 09:49:37 -0400 Received: from gotham.ccc.nottingham.ac.uk ([128.243.40.48] helo=unix.ccc.nottingham.ac.uk) by nottingham.ac.uk with esmtp (Exim 3.13 #2) id 12xroO-0004hv-00 for chemistry@ccl.net; Fri, 02 Jun 2000 14:48:32 +0100 Received: from granby ([128.243.40.43] helo=granby.ccc.nottingham.ac.uk) by unix.ccc.nottingham.ac.uk with esmtp (Exim 3.11 #2) id 12xrpD-0007dS-00 for chemistry@ccl.net; Fri, 02 Jun 2000 14:49:24 +0100 Date: Fri, 2 Jun 2000 14:49:21 +0100 (BST) From: Simon Cross X-Sender: pcxsc@granby.ccc.nottingham.ac.uk To: chemistry@ccl.net Subject: AUTODOCK 3.0 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Has anyone used soft potentials with Autodock 3.0, or used other methods to overcome problems with 'gating' in a fixed receptor? I am specifically working on antibodies and find that Autodock can only reproduce the ligand location in the crystal structure if it is initiated within the binding pocket - if the ligand is placed outside the binding pocket it docks in the correct location but only 'half in' the pocket, presumably due to the lack of flexibility of the antibody in this system. I am trying to get around this by using soft potentials but am not entirely sure how to do this. Any comments much appreciated. ----------------------------------------- Simon Cross School of Chemistry University of Nottingham tel. 0115 9514193 Email: pcxsc@nottingham.ac.uk From chemistry-request@server.ccl.net Fri Jun 2 10:57:09 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA29888 for ; Fri, 2 Jun 2000 10:57:09 -0400 Received: from mcmail.cis.McMaster.CA (mattacf@mcmail.CIS.McMaster.CA [130.113.64.66]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id KAA27793 for ; Fri, 2 Jun 2000 10:56:56 -0400 (EDT) Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA with ESMTP id KAA00730 for ; Fri, 2 Jun 2000 10:56:42 -0400 (EDT) Date: Fri, 2 Jun 2000 10:56:42 -0400 (EDT) From: "C.F. Matta" To: CHEMISTRY@www.ccl.net Subject: Optimum memory allocation in GAUSSIAN94 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everybdy, In GAUSSIAN94, I noticed that the job CPU time as recorded in the log file increases when I allocate too much memory (instead of decreasing). For example, a geometry optimization of benzene at the restricted Hartree-Fock level using a 3-21G basis set on a LINUX 5.2 platform with a PENTIUM III 600MHz processor (768MBs RAM), took the following times: 200 MB ----> 1 minutes 18.5 seconds 600 MB ----> 2 minutes 11.6 seconds I noticed the same with other systems as well, larger memory=slower job. There must be a way to estimate the optimum memory allocation for a specific job. I would much appreciate your help. Thank you very much. (I will summarize) Cherif ___________________________________________________________________________ Cherif F. Matta tel. (905) 525-9140 ext. 22502 Chemistry Department fax (905) 522-2509 McMaster University _______________________ Hamilton, Ontario, CANADA L8S 4M1. | * "You'll always miss ....................................................| 100% of the shots you Member of the Board of Governors of the University | don't take".Anonymous ___________________________________________________________________________ From chemistry-request@server.ccl.net Fri Jun 2 11:07:36 2000 Received: from szermierz.uni.wroc.pl (szermierz.uni.wroc.pl [156.17.93.253]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA29984 for ; Fri, 2 Jun 2000 11:07:33 -0400 Received: from wchuwr.chem.uni.wroc.pl (wchuwr.chem.uni.wroc.pl [156.17.103.193]) by szermierz.uni.wroc.pl (8.9.1/8.9.1) with ESMTP id RAA26378 for ; Fri, 2 Jun 2000 17:58:46 +0200 (CEST) Received: from WCHUWR/SpoolDir by wchuwr.chem.uni.wroc.pl (Mercury 1.44); 2 Jun 00 17:10:03 MET Received: from SpoolDir by WCHUWR (Mercury 1.44); 2 Jun 00 17:09:54 MET From: "Adrian Radomir Jaszewski" Organization: University of Wroclaw (Chemistry) To: chemistry@server.ccl.net Date: Fri, 2 Jun 2000 17:09:44 MET Subject: van Duijneveldt/IGLO-III basis sets Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Message-ID: Dear CCLers, I am looking for the basis set of van Duijneveldt as well as IGLO-III set of Kutzelnigg et al. The original reference are: F.B.van Duijneveldt, IBM Res.J. 1971, p.945 for the (13s8p,8s) [7s4p,5s] basis set and W.Kutzelnigg, U.Fleischer, M.Schindler, NMR-Basic Principles and Progress, Springer-Verlag, Heidelberg, 1990, vol.23 for the (11s7p2d,6s2p) set contracted to [7s6p2d/4s2p]. Unfortunately, I haven't access to this paper/book. I would like to know all exponents and contraction coefficients for hydrogen, carbon, nitrogen and oxygen atoms. I will be very grateful for any information on this theme. Thank you in advance Best regards, Adrian =============================================== Adrian R. Jaszewski Faculty of Chemistry UNIVERSITY OF WROCLAW 14 Joliot-Curie St. 50-383 Wroclaw Poland e-mail: adrian@wchuwr.chem.uni.wroc.pl ================================================ From chemistry-request@server.ccl.net Fri Jun 2 13:39:25 2000 Received: from judy.ic.ac.uk (judy.ic.ac.uk [155.198.5.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA31088 for ; Fri, 2 Jun 2000 13:39:25 -0400 Received: from juliet.ic.ac.uk ([155.198.5.4]) by judy.ic.ac.uk with esmtp (Exim 2.12 #1) id 12xvPa-0002U8-00 for chemistry@ccl.net; Fri, 2 Jun 2000 18:39:10 +0100 Received: from bccmsag1.bc.ic.ac.uk ([155.198.229.10] helo=bccmsa.bc.ic.ac.uk) by juliet.ic.ac.uk with esmtp (Exim 2.12 #1) id 12xvPd-0002xW-00 for chemistry@ccl.net; Fri, 2 Jun 2000 18:39:13 +0100 Received: from [155.198.233.27] (helo=bcs) by bccmsa.bc.ic.ac.uk with smtp (Exim 1.90 #1) id 12xvPX-0001l8-00; Fri, 2 Jun 2000 18:39:07 +0100 Message-Id: <3.0.1.32.20000602183837.009acea0@bccmsa.bc.ic.ac.uk> X-Sender: lmpg@bccmsa.bc.ic.ac.uk X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 02 Jun 2000 18:38:37 +0100 To: chemistry@ccl.net From: "Miss L.M.P. Galvao" Subject: Re: CCL:AUTODOCK 3.0 In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi! I am trying to dock a few furazan derivatives into the active site of P450-BM3. As a control I am using the natural enzyme subtrate palmitoleic acid and I am trying to reproduce its original location in the crystal structure using autodock 3.0.3. I have tried only a genetic algorithm (LGA) and although I generated solutions that closely resemble the position of the crystal structure, I have failed to obtain a location idental to that of the crsytal structure. Do you know how I could overcome this with a genetic algorithm? Looking forward to hear from you. Leonor Galvao From chemistry-request@server.ccl.net Fri Jun 2 17:12:40 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA31917 for ; Fri, 2 Jun 2000 17:12:37 -0400 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JQ4VJ3FLGW003I82@trentu.ca> for chemistry@ccl.net; Fri, 2 Jun 2000 17:12:33 EDT Date: Fri, 02 Jun 2000 17:16:45 -0400 From: elewars Subject: ZINDO/S, HISTORY To: chemistry@ccl.net Message-id: <3938243D.5FEBBA89@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Friday, 2000 June 2 Hello, Just a couple questions about the history and status of ZINDO/S: Is it correct to say that ZINDO/S is a better version of INDO/S, developed by the group of the late M. C. Zerner? And that ZINDO/S is one program in a package of (mostly semiempirical) programs called ZINDO (available from a couple chemistry software firms)? Thanks E. Lewars ========= From chemistry-request@server.ccl.net Fri Jun 2 12:23:34 2000 Received: from silver.ch.unito.it (silver.ch.unito.it [130.192.118.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA30435 for ; Fri, 2 Jun 2000 12:23:33 -0400 Received: from chpc47.ch.unito.it (chpc47.ch.unito.it [130.192.118.47]) by silver.ch.unito.it (8.9.3/8.9.3) with SMTP id SAA19993 for ; Fri, 2 Jun 2000 18:36:52 +0200 (MET DST) Message-Id: <3.0.3.32.20000602182055.007b55f0@silver.ch.unito.it> X-Sender: teorica@silver.ch.unito.it (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Fri, 02 Jun 2000 18:20:55 +0200 To: chemistry@ccl.net From: Theoretical Chemistry Group Subject: AB INITIO MODELLING IN SOLID STATE CHEMISTRY Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id MAA30436 European Summerschool AB INITIO MODELLING IN SOLID STATE CHEMISTRY September 16-20, 2000 Torino, Italy mssc@ch.unito.it http://www.ch.unito.it/ifm/teorica/mssc.html LAST ANNOUNCEMENT The Theoretical Chemistry Group of the Torino University is organizing a Summer School on the ab initio simulation of crystalline and defective solids. The school is addressed to PhD students with interests in solid state chemistry, physics, materials science, surface science, catalysis. The school will provide an overview of the possibilities offered by ab initio quantum mechanical techniques when applied to characterize solid state materials. The school is open to 32 participants. The Director of the school is Professor Roberto Dovesi. Teachers The local staff of the Torino Group (R. Dovesi, E. Giamello, C. Pisani, C. Roetti, P. Ugliengo, S. Casassa, A. Ferrari, Ph. Baranek, B. Civalleri, A. Damin, A. D'Ercole, G. Mallia, G. Pinarello from Torino University and M. Causà, R. Orlando >from the University of Eastern Piedmont) will be supported by highly qualified European scientists, including: U. Birkenheuer MPI (Dresden) Germany M. Catti Università di Milano Bicocca (Milano) Italy F. Corà The Royal Institution (London) U.K. Ph. D’Arco Université Pierre et Marie Curie (Paris) France N.M. Harrison CLRC(Daresbury) and Imperial College(London)U.K. F. Illas Universitat de Barcelona Spain A. Lichanot Universite' de Pau et des Pays de l'Adour France R. Resta Università di Trieste Italy V. R. Saunders CLRC(Daresbury) U.K. - to be confirmed A. Savin Université Pierre et Marie Curie (Paris) France M.D. Towler Cavendish Lab., University of Cambridge U.K. C.M. Zicovich Instituto de Tecnologia Química (Valencia) Spain W. Weyrich Universität Konstanz Germany Program The school will last five days (from Saturday morning to Wednesday evening). The morning sessions will be devoted to presentations by experts in various aspects of the field, which are outlined below. The afternoons will be dedicated to practical sessions. The seminar part will show how to obtain information concerning various observables using CRYSTAL98, a periodic code which can perform Hartree-Fock and DFT calculations for perfect and defective systems in a Gaussian basis. Two levels of tutorials are envisaged in the afternoon sessions, basic and advanced. The choice for the tutorial level must be indicated in the application form. Location The school will be held at the Chemistry Departments of the Torino University. Accommodation will be at the University guest house, in double rooms. The total price of the school will be 500,000 Italian Lire (258.23 Euro). This price includes a registration fee of 200,000 Italian lire, lecture notes, lodging (6 nights, >from 15 to 20 September included), lunch, and coffee breaks for the duration of the school. Breakfast and dinner are not included. Additional information can be obtained from: mssc@ch.unito.it Application deadline is moved to June 10, 2000. The application form: http://www.ch.unito.it/ifm/teorica/modulo.pdf can be sent by fax or e-mail. We will send an acceptation letter by June 15. The registration will be effective after we receive the payment of the participation fee, following instructions included in the acceptance letter. Morning Sessions 1 Translational symmetry, point symmetry and space groups 2 Translational symmetry: Bloch Functions, Reciprocal Space 3 Hamiltonians; HF vs DFT; LDA, GGA, B3LYP 4 Basis set, solution techniques and hamiltonian. 5 The structure of the CRYSTAL code 6 Total energy, formation energy; relative stability of phases 7 Equation of states, effect of pressure, phase transitions, elastic constants. 8 Density matrix, charge density, X-ray structure factors. 9 Superexchange in TM compounds; model hamiltonians; cluster and periodic 10 Spin polarized solutions: the supercell approach 11 Ferroelectric and dielectric properties. From theory to experiment. 12 From bulk to surface. Relaxation and reconstruction. 13 Surface Chemistry and catalysis:models, and strategies. 14 Local defects in crystalline materials. 15 Defects: the structure of the EMBED code. 16 Spin densities and related quantities in paramagnetic defects. 17 Catalysis in 3D: the case of zeolites. 18 Simulation for new chemistry: the case of W and Mo perovskites. 19 EPR and ENDOR experiments in bulk and at the surface. 20 Monte Carlo calculation and the correlation problem. Afternoon Sessions Basic level tutorial 1. Geometry and its visualization. From literature data to the CRYSTAL input; crystallographic tables; loss of symmetry. Manipulation of the cell: creating a supercell (magnetic systems, defects), slabs (surfaces), molecules from the 3D crystal (molecular crystals). Visualization tools interfaced with CRYSTAL. 2. Choice of the basis set for crystalline systems; where to get it; what is important; molecular vs crystalline basis sets; ECP vs all electron; HF and DFT; auxiliary basis set. 3. Total energy and related quantities. SCF convergence tools. 4. Properties and wave function analysis: band structure, density of states, charge and spin density maps, electrostatic potential, X-ray structure factors; Mulliken population analysis (covalent, ionics, metals, molecular crystals, spin polarized systems, surfaces). Advanced level tutorials A. Total energy and Hamiltonian; equation of state of a simple compound (CaO, NaCl); B1-B2 phase transition. B. Geometry optimization techniques. C. Adsorption and catalysis: how to create a surface from the bulk; evaluation of the surface energy; relaxation; adsorption (MgO, TiO2). D. Adsorption and catalysis: zeolites and analogues. E. Defects: How to calculate the most relevant quantities for a defect (vacancies, substitutional impurities, F centres, paramagnetic defects) with CRYSTAL and EMBED. F. Ferromagnetism; magnetic supercells; 'tricks ' and CRYSTAL input tools: a simple case (NiO, KMnF3). G. Perovskites and their peculiar properties. H. Wave-function analysis: AIM, ELF applied to solids. Evening open discussions U. Birkenheuer, R. Dovesi, R. Resta, V.R. Saunders, C. Zicovich; Delocalized (Bloch) and localized (Wannier) crystalline orbitals; how to generate them in CRYSTAL; are they useful? How well are they localized? R. Orlando and U. Birkenheuer Beyond HF: are MP2, IEPA and CEPA possible for solids? State of the art at Dresden and Torino. From chemistry-request@server.ccl.net Fri Jun 2 18:25:09 2000 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA32332 for ; Fri, 2 Jun 2000 18:25:08 -0400 Received: from qogolem (qogolem.usc.es [193.144.74.235]) by uscmail.usc.es (8.9.1/8.9.1) with SMTP id AAA22337 for ; Sat, 3 Jun 2000 00:25:04 +0200 (MET DST) From: "Armando Navarro" To: Subject: formatted g98w checkpoint Date: Sat, 3 Jun 2000 00:13:11 +0200 Message-ID: <01bfccdf$bd794d40$eb4a90c1@qogolem.usc.es> Dear members: I have observed that when I modify the molecular orbitals coefficients by hand in a g98w formatted checkpoint file, and then II tranlate the .fch file to the unformatted check point and then I read the modified orbitals with guess=3D(read,only), the printed coefficients are not the modified values but some other values. I suppose that g98 makes some check of the wavefunction. There is some way to prevent this?. Thanks in Advance Armando Navarro Departamento de quimica organica Facultade de quimica e-mail qoajnv@usc.es From chemistry-request@server.ccl.net Fri Jun 2 22:04:06 2000 Received: from relay2.scripps.edu (relay2.scripps.edu [137.131.200.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA00652 for ; Fri, 2 Jun 2000 22:04:06 -0400 Received: from goliath.scripps.edu (goliath.scripps.edu [137.131.108.88]) by relay2.scripps.edu (8.9.3/TSRI-3.2.0r) with ESMTP id TAA21174; Fri, 2 Jun 2000 19:02:01 -0700 (PDT) Received: from goliath (goliath [137.131.108.88]) by goliath.scripps.edu (8.9.2/TSRI-3.0.1) with ESMTP id TAA280734; Fri, 2 Jun 2000 19:02:00 -0700 (PDT) Date: Fri, 2 Jun 2000 19:02:00 -0700 From: "Garrett M. Morris" To: Simon Cross cc: chemistry@ccl.net Subject: Re: CCL:AUTODOCK 3.0 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Simon, On Fri, 2 Jun 2000, Simon Cross wrote: > Has anyone used soft potentials with Autodock 3.0, or used other AutoGrid 3.1 has not yet been released, but it has a new form of pairwise potential smoothing, which ramps the potential to a finite value at separation zero. This finite value can be varied by the user, and so could help dramatically in the early stages of the docking. > methods to overcome problems with 'gating' in a fixed receptor? I > am specifically working on antibodies and find that Autodock can > only reproduce the ligand location in the crystal structure if it > is initiated within the binding pocket - if the ligand is placed Are you using SA (simulated annealing) to do this? You can only start the ligand at a pre-defined position using SA and LS (Solis and Wets). The GA and LGA start from a population of random initial genomes. > outside the binding pocket it docks in the correct location but > only 'half in' the pocket, presumably due to the lack of > flexibility of the antibody in this system. The LGA is the most efficient search method: SA seems to be the least efficient. You should get better results with the LGA than with the SA, for the same number of energy evaluations. We found this even though both were started from random initial states or populations of states. If you are using LGA, with a population size of 50, an elitism number of 1, and a crossover rate of 0.80, you might want to try increasing elitism to 5. Then there is a 20% chance that one of the top five do not experience crossover, and thus will survive into the next generation. Another pointer: increase the maxium number of evaluations, by a factor of 10. This might help to improve the search results. > I am trying to get around this by using soft potentials but am not > entirely sure how to do this. Any comments much appreciated. > > ----------------------------------------- > > Simon Cross > School of Chemistry > University of Nottingham > tel. 0115 9514193 > Email: pcxsc@nottingham.ac.uk > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net I hope this helps, Garrett ___ Dr Garrett M. Morris, MA, DPhil The Scripps Research Institute, tel: (858) 784-2292 Dept. Molecular Biology, MB-5, fax: (858) 784-2860 10550 North Torrey Pines Road, email: garrett@scripps.edu La Jolla, CA 92037-1000, USA. www.scripps.edu/pub/olson-web/gmm