From chemistry-request@server.ccl.net Tue May 2 04:33:50 2000 Received: from gensig.nibsc.ac.uk (gensig.nibsc.ac.uk [193.62.43.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA17669 for ; Tue, 2 May 2000 04:33:49 -0400 Received: from nibsc.ac.uk (dlinmf.nibsc.ac.uk [193.62.42.144]) by gensig.nibsc.ac.uk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id JAA13198 for ; Tue, 2 May 2000 09:33:24 +0100 (BST) Message-ID: <390E93FA.F2CBAD25@nibsc.ac.uk> Date: Tue, 02 May 2000 09:38:18 +0100 From: Mark Forster Organization: NIBSC X-Mailer: Mozilla 4.05 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@server.ccl.net Subject: e-mail address Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Comp. Chem. List members Does someone have an e-mail address for Michele Parrinello ? Thanks for your help. -- Dr Mark J Forster Ph.D. Principal Scientist Informatics Laboratory National Institute for Biological Standards and Control Blanche Lane, South Mimms, Hertfordshire EN6 3QG, United Kingdom. Tel +44 (0)1707 654753 FAX +44 (0)1707 646730 E-mail mforster@nibsc.ac.uk From chemistry-request@server.ccl.net Tue May 2 04:41:38 2000 Received: from srvnt01.osmetech.plc.uk (aromascn.demon.co.uk [158.152.95.246]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA17735 for ; Tue, 2 May 2000 04:41:38 -0400 Received: by SRVNT01 with Internet Mail Service (5.0.1461.28) id ; Tue, 2 May 2000 09:38:21 +0100 Message-ID: <09433A5B7967D3119BE30090278D11231343B2@SRVNT01> From: Tom Hawkins To: "'CCL list'" Subject: RE: nonlinear regressions Date: Tue, 2 May 2000 09:38:19 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1461.28) Content-Type: text/plain; charset="iso-8859-1" Thanks to those who suggested I fit y=ax^b to data points by logarithmic transformation followed by a linear fit. Unfortunately my data can be negative as well as positive. This makes me wonder though, are there any standard 'pseudo-logarithmic' transformations one can use in this case, that approximately preserve the log(a^b) = b log a type relationship but can cope with negative data? I've run into this problem in QSPR type work and wasn't sure how best to solve it. Yrs, Dr Tom Hawkins Osmetech plc Sensor Technologist Electra House, Electra Way, Crewe CW1 6WZ thawkins@osmetech.plc.uk Tel +44(0)1270 216444 Fax +44(0)1270 216030 From chemistry-request@server.ccl.net Tue May 2 06:36:11 2000 Received: from atc.atccu.chula.ac.th (somsak@atc.atccu.chula.ac.th [192.207.64.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA18303 for ; Tue, 2 May 2000 06:36:07 -0400 Received: from localhost (somsak@localhost) by atc.atccu.chula.ac.th (8.9.1/8.9.1) with ESMTP id RAA08145 for ; Tue, 2 May 2000 17:49:42 +0700 Date: Tue, 2 May 2000 17:49:42 +0700 (ICT) From: Somsak Tonmunphean To: CHEMISTRY@ccl.net Subject: Example of Success in CADD ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Everybody, Since we have to prepare the workshop on Computer Aided Drug Design (CADD) for some lecturers from other universities, I would like to show the examples of success of CADD. Therefore, does anybody know the recent success of CADD ? Thank you very much in advance for your kind help. Your sincerely, Somsak Tonmunphean. *********************************************************** * Department of Chemistry Phone: (662) 218-5221 * * Faculty of Science Fax: (662) 252-1730 * * Chulalongkorn University http://chemist.i.am/ * * Bangkok 10330 Thailand E-mail: chemist@i.am * *********************************************************** From chemistry-request@server.ccl.net Tue May 2 07:50:01 2000 Received: from atc.atccu.chula.ac.th (somsak@atc.atccu.chula.ac.th [192.207.64.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA19509 for ; Tue, 2 May 2000 07:49:56 -0400 Received: from localhost (somsak@localhost) by atc.atccu.chula.ac.th (8.9.1/8.9.1) with ESMTP id TAA08401 for ; Tue, 2 May 2000 19:03:32 +0700 Date: Tue, 2 May 2000 19:03:32 +0700 (ICT) From: Somsak Tonmunphean To: CHEMISTRY@ccl.net Subject: More on Example of Success in CADD ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Everybody, I think I should explain more specifically on my question. I would like to know the example of some real drugs that were developed by the help of Computer Aided Drug Design. Thank you very much in advance for your kind help. Your sincerely, Somsak Tonmunphean. *********************************************************** * Department of Chemistry Phone: (662) 218-5221 * * Faculty of Science Fax: (662) 252-1730 * * Chulalongkorn University http://chemist.i.am/ * * Bangkok 10330 Thailand E-mail: chemist@i.am * *********************************************************** From chemistry-request@server.ccl.net Mon May 1 08:05:30 2000 Received: from mtiwmhc21.worldnet.att.net (mtiwmhc21.worldnet.att.net [204.127.131.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA12551 for ; Mon, 1 May 2000 08:05:30 -0400 Received: from glenoxto ([12.79.37.206]) by mtiwmhc21.worldnet.att.net (InterMail vM.4.01.02.39 201-229-119-122) with SMTP id <20000501120318.URNU1339.mtiwmhc21.worldnet.att.net@glenoxto> for ; Mon, 1 May 2000 12:03:18 +0000 Message-ID: <00e601bfb366$15351660$50244f0c@glenoxto> Reply-To: "Hege Beard" From: "Hege Beard" To: Subject: Drug Design Seminar Series in Europe in June Date: Mon, 1 May 2000 07:52:46 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.1 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Schrödinger, Inc. Introduces its Latest Advancements in Drug Design. Schrödinger, Inc. is pleased to announce three seminars in Europe June 5-9, 2000. Speakers: Professors Rich Friesner of Columbia University and Bill Goddard of Caltech. Schrödinger's new software suite for drug discovery will be introduced. The technology in the Maestro Suite allows automated hierarchical screening of large databases encompassing ultra-high throughput docking for lead discovery to very accurate ligand-protein binding free energies for lead optimization. The Maestro Suite includes mixed quantum mechanics-molecular mechanics (QM/MM) methods; flexible docking; force field development; continuum solvation models, and the linear interaction approximation (LIA) method. In addition, the new property predictor, QikProp (logP, logS, PCaco), from Prof. Bill Jorgensen (Yale University), will be presented, and Schrödinger's new graphical user interface, Maestro, will be demonstrated. Other topics include applications using Jaguar and MacroModel for catalysis, materials, biochemical and pharmaceutical research. Dates and locations: Frankfurt: June 5, 2000, 10:00 AM to 4:30 PM. Steigenberger Hotel, Frankfurt Airport Professors Rich Friesner and Bill Goddard Paris: June 8, 2000, 10:00 AM to 4:30 PM. Mercure Hotel, Orly Airport Professors Rich Friesner and Bill Goddard London: June 9, 2000, 10:00 AM to 4:30 PM. University College London; Eisai Lounge, Katz Building. Gower Street, London WC1E 6BT Professor Rich Friesner Attendance is free and lunch and refreshments will be provided for participants. Please register online at http://www.schrodinger.com to ensure that a space is reserved for you. Alternatively, you may contact Dr. Hege S. Beard at Schrödinger by email: hege@schrodinger.com or phone: (201) 433-2014 Ext. 101. Abstracts and additional information are available on the web. From chemistry-request@server.ccl.net Mon May 1 16:06:55 2000 Received: from web703.mail.yahoo.com (web703.mail.yahoo.com [128.11.23.23]) by server.ccl.net (8.8.7/8.8.7) with SMTP id QAA14470 for ; Mon, 1 May 2000 16:06:54 -0400 Received: (qmail 23683 invoked by uid 60001); 1 May 2000 20:06:46 -0000 Message-ID: <20000501200646.23682.qmail@web703.mail.yahoo.com> Received: from [141.161.229.62] by web703.mail.yahoo.com; Mon, 01 May 2000 13:06:46 PDT Date: Mon, 1 May 2000 13:06:46 -0700 (PDT) From: Aaron First Subject: web-based databases of 2D structure To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL'ers, I want to creat a web-based database of the compounds with 2D structures. Would anyone please to suggest how store and retrive these information? Are some free softwares available? Thanks Aaron __________________________________________________ Do You Yahoo!? Send instant messages & get email alerts with Yahoo! Messenger. http://im.yahoo.com/ From chemistry-request@server.ccl.net Mon May 1 18:56:39 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 SAA15396 for ; Mon, 1 May 2000 18:56:39 -0400 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JOW9U0JNXQ000779@trentu.ca> for chemistry@ccl.net; Mon, 1 May 2000 18:56:34 EDT Date: Mon, 01 May 2000 19:00:34 -0400 From: elewars Subject: van der Waals surface summary To: chemistry@ccl.net Message-id: <390E0C92.611072C2@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 2000 May 1 Here is the summary of replies to my question: ------------ 2000 April 25 Hello, I once read somewhere that an isosurface that encloses 97% of the total electron density of a molecule corresponds best to the experimental van der Waals surface. (1) Has anyone a reference to this, or to any percentage of the electron density? (2) Is it correct to say that the usual way to measure the "van der Waals size" of a molecule is by X-ray diffraction (the molecules in a crystal being considered to be in contact)? Thanks. E. Lewars ====== I thank all who responded. In addition, I wish to point out that on page 183 of Bader's book (_Atoms in Molecules_, Oxford, New York, 1990) it says: for simple molecules (gases) a 0.001 au density surface, enclosing 98-99 per cent of the electron density, gives molecular sizes in good agreement with second virial coefficient and viscocity measurements. For presumably bigger molecules, crystal data molecular size is fitted reasonably well by a 0.002 au isosurface (I don't know what fraction of the total electron density the 0.002 surface encloses; maybe about 95 per cent). Thanks again to all who replied. EL =========== #1 Date: Tue, 25 Apr 2000 18:52:00 -0400 (EDT) thought the closest isosurface to the VdW surface was the 0.002 isodensity surface? I don't know what percentage of the e- density this contains, but I recall somebody like Warren in the early/min (mid) 80's publishing this in a paper. Joe From: Joe M Leonard =========== #2 There is one convention that says that for condensed phases, the Van der Waals surface is approximated by a 0.002 e/au3 isosurface, while the gas phase VdW surface is represented by the 0.001 e/au3 isosurface. Curt Breneman RPI Chemistry From: "Prof. Curt M. Breneman" Organization: Rensselaer Polytechnic Institute =========== #3 Spartan's default value is 0.002 au, but some chemists like to use 0.001 (they have always looked essentially the same in the few cases where I have checked). Re #2 - I'll be interested to hear what you receive on this topic. The two comments that I (think I) can recall off the top of my head (not a very good place to start) are one >from Pauling and a much later one from Allinger. I seem to remember Pauling in one of his books (perhaps Nature of the Chemical Bond) using the intermolecular distance between chlorine atoms in a solid state chloroarene as a measure of the nonbonding distance for this atom. I don't recall if Pauling referred to this as a "van der Waals" distance. Allinger, in his book (Molecular Mechanics), talks at some length about the difficulty of using intermolecular distances obtained from solid state structures. For example, suppose one has a solid in which octadecane molecules (or something like it) are aligned side by side. Does the intermolecular distance between hydrogens tell us the "van der Waals" distance? Allinger says NO because the intermolecular distance arises from a sum of many interactions, bonded and nonbonded. Anyway, that's from the top of my head complete with the omissions, distortions and fabrications that this source often provides. Good luck, -Alan -------------- Alan Shusterman Department of Chemistry Reed College Portland, OR ============= #4 Dear Dr. Elewars : Kindly send me the replies to receive to the above mentioned query. Thanks in anticipation!...Shridhar Gadre www.reed.edu/~alan =================== #5 Dear Dr. Lewars In Prof. R.F.W.Bader's group, we integrate the properties densities of an atom in a molecule over the atomic basin. The basin is the region of space enclosed by the intersection of Inter-Atomic Surfaces (IAS) and and envelope of the density choosen at some value. I will explain HOW AND WHY we choose this value, with the hope of answering your question. The IASs are not arbitrary. They must satisfy a quantum condition that arises from the application of Swinger's principle of stationary action to a subsystem (e.g. an atom in a molecule). An IAS is the unique surface separating 2 atoms in a molecule so that the flux in the gradient vectror field of the density vanishes. If one integrates atomic properties up to the 0.001 a.u. isodensity envelope, these atomic values sum-up to the corresponding molecular (total system) values with reasonable accuracy. For example, summing atomic energies of medium-sized molecules such as the 20 naturally occuring amino acids recovers the SCF energy to within 1 kcal/mol (typically 0.5 kcal/mol). The sum of the atomic populations (or the corresponding atomic charges) is typically 0.001 e for a neutral molecule (or within 0.001 e of the molecular charge). The sum of the atomic volumes (molecular vol.) of the 20 amino acids integrated up to 0.001 a.u. envelope corrrelates highly with the experimental partial molar volumes (r^2=0.971). These results are not surprising given that the 0.001 a.u. envelope encloses over 98% of the electronic charge of H atoms in hydrocarbons, and over 99% of the electronic charge of atoms Carbon to Neon. The 0.001 a.u. isodensity envelope has been shown to yield values of molecular diameters of several gases in good agreement with the equilibrium diameters of these molecules determined experimentally (e.g. by viscosoity measurements fitted to a 6-12 potential). The 0.002 a.u. may be a more realistic measure of the molecular size in crystal, however. CONCLUSION ========== The 00.1-00.2 a.u. isodensity envelopes are good approximation to the experimentally determined van der Walls sizes of molecules. REFERENCES ========== [1] Bader RFW. Atoms in molecules: A quantum theory. Oxford, U.K.: Oxford University Press, (1990). pages 182,183,199,202. And references therein. (Radii of isolated ground-state atoms and ions is given in page 432, for both the 0.001 and 0.002 envelopes). [2] Matta CF, Bader RFW. Atoms-in-molecules study of the genetically-encoded amino acids. I. Effect of conformation on geometric,atomic, and bond properties. Proteins: Structure, Function and Genetics, (2000) [In Press]. >....................................................................... Cherif F. Matta tel. (905) 525-9140 ext. 22502 Chemistry Department fax (905) 522-2509 McMaster University Hamilton, Ontario, CANADA L8S 4M1. Member of the Board of Governors of the University >................................................................... ============= #6 Hi, I would just like to make a small comment on the side: The van der Waals size applies to a very simple picture of a molecular system. It is quite useful in many cases but (and this is my perhaps misdirected warning) when it comes to scattering processes, e.g. collisional energy transfer, the shape of the repulsive wall is of course important. How to go from electron density to the correct repulsive potential is discussed in e.g.: C. Nyeland, J. P. Toennies, Chem. Phys. 188 (1994) 205. There is also work in progress in this field. yours :-) The spring has finally come here in Goeteborg! Harald Harald Svedung (Ph.Lic.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897, +46-709223206 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ ========== #7 Dear Dr. Lewars, A colleague has just given me a copy of your message on the CCL concerning electron densities. Part of your question is answered in my paper J. Phys Chem. A 102, 6043-6051 (1998) "Behavior of Electron Density Functions in Molecular Interactions", in which I suggest that the 0.002 au electron density contour corresponds to the van der Waals interaction distance in a number of weakly bound systems. The paper you were possibly remembering is Bader, Henneker and Cade, J. Chem. Phys. 46, 3341-3363 (1967) which discusses many facets of the electron density functions of diatomic molecules. I think they mention some percentage of electron density being enclosed by the .001 or .002 contours. If not there, check out other works of that period by Bader, or the more recent Bader et al., JACS 109, 7968-7979 (1987). Regarding the question about x-ray diffraction, if you look at (for instance) Bondi's paper (J. Phys. Chem. 68, 441-51, 1964) I believe he used x-ray diffraction values supplemented by other observations. However, if you consider crystalline Cl2, the contact distance depends on the relative orientations of the molecules. Molecular models consisting of two spherical Cl atoms with Van der Waals radii do not account for this, but models based on the electron density do. So the warning is: even for a single atom in a molecule, the van der Waals radius is not a single value. How big a problem this is depends om your application. I hope this is of some value to you. Sincerely yours, John Bentley Assistant Director Notre Dame Radiation Laboratory University of Notre Dame Notre Dame, Indiana 46556-0579 e-mail: bentley.1@nd.edu telephone: 219-631-6117 fax: 219-631-8068 =============== From chemistry-request@server.ccl.net Mon May 1 19:07:51 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA15475 for ; Mon, 1 May 2000 19:07:51 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id QAA20992 for ; Mon, 1 May 2000 16:05:32 -0700 (PDT) Received: from jnauss-pc.msi.com(146.202.26.50) by mailhost via smap (V2.0) id xmaa20985; Mon, 1 May 00 16:05:06 -0700 Message-Id: <4.3.0.20000501155553.00afc180@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Version 4.3 Date: Mon, 01 May 2000 15:56:31 -0400 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI Workshops in North Carolina Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Molecular Simulations Inc. will be holding a pair of 2-day workshops at the North Carolina Supercomputer Center, Research Triangle Park, North Carolina. On July 11-12, the workshop "Life Science Modeling in InsightII" will be offered. This course provides an overview of molecular modeling techniques for life sciences applications in the InsightII graphical user environment. Prior modeling experience is not assumed making this course a great place to start molecular modeling with InsightII. On July 13-14, the "Small Molecule and Drug Design with Cerius2" workshop will be offered. This course provides an overview of molecular modeling techniques for applications in drug design using the Cerius2 graphical user interface. This workshop is aimed at our customers in the pharmaceutical industry and involved in drug design who would like to make more effective use of modeling in their research. Some basic understanding of molecular modeling is required for this course. Familiarity with the Cerius2 environment is also recommended but not required. Fees for each 2-day course are $1000 commercial, $500 government, and $400 academic. However, register for both courses and receive a 25% discount for the second course. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact me should you have any questions. Thank you very much. Jeffrey L. Nauss MSI Training Programs (858) 799-5555 -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121-3752 From chemistry-request@server.ccl.net Tue May 2 03:39:10 2000 Received: from yogi.pc1.uni-duesseldorf.de (yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA17288 for ; Tue, 2 May 2000 03:39:10 -0400 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id JAA00762; Tue, 2 May 2000 09:38:53 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14606.34317.759998.647000@yogi.pc1.uni-duesseldorf.de> Date: Tue, 2 May 2000 09:38:53 +0200 (CEST) From: Jochen Kuepper To: David Danovich Cc: CHEMISTRY@ccl.net Subject: CCL:XMOL on Compaq Unix 5.0 In-Reply-To: <390D20C8.CDA04922@yfaat.ch.huji.ac.il> References: <390D20C8.CDA04922@yfaat.ch.huji.ac.il> X-Mailer: VM 6.72 under 21.1 (patch 9) "Canyonlands" XEmacs Lucid Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id DAA17289 >>>>> "David" == David Danovich writes: > Recently, we upgraded our XP1000 Compaq workstation to Compaq > Tru64 Unix V5.0. After that, Xmol stopped working ([1] Exit -1 > xmol). > Can anybody suggest a way to solve this problem? Does Xmol have official support ? Did you send a bug report to the maintainers ? Have tried to figure out where/why it aborts ? (You could start using a debugger or strace.) Jochen -- Heinrich-Heine-Universität Institut für Physikalische Chemie I Jochen Küpper Universitätsstr. 1, Geb. 26.43 Raum 02.29 40225 Düsseldorf, Germany phone ++49-211-8113681, fax ++49-211-8115195 http://www.Jochen-Kuepper.de From chemistry-request@server.ccl.net Tue May 2 04:52:21 2000 Received: from gpo.cam.msi-eu.com (cam.msi-eu.com [192.190.183.254]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA17815 for ; Tue, 2 May 2000 04:52:20 -0400 Received: from msi-eu.com (dhcp105.cam.msi-eu.com [172.27.65.105]) by gpo.cam.msi-eu.com (8.9.3/8.9.3/Debian/GNU) with ESMTP id JAA18855 for ; Tue, 2 May 2000 09:50:04 +0100 Message-ID: <390E96B5.843326A6@msi-eu.com> Date: Tue, 02 May 2000 09:49:57 +0100 From: Stephen Todd X-Mailer: Mozilla 4.7 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: MSI presents: Polymer and Quantum/Solid State workshops Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Molecular Simulations Inc. will be holding two 2 day workshops on Cerius2 between July 18th-21st, 2000 at the San Diego Supercomputer Center, 10100 Hopkins Drive, San Diego. The first 2 day workshop, entitled "Polymer Modeling in Cerius2", is relevant to any of our customers who are interested in the use of Cerius2 in the area of polymer modeling. During the workshop, we will be covering an introduction to Cerius2 and the basics of molecular modeling, building polymers, using the amorphous cell builder and mesoscale modeling. The second 2 day workshop, entitled "Quantum and Solid State" is relevant to any customers that are interested in the use of Cerius2 in quantum and solid state modeling. During the workshop, we will be covering a brief introduction to Cerius2 and the basics of molecular modeling followed by training in the use of applications such as CASTEP and DMol3. Fees for each 2 day course are: $1000 commercial, $500 government, and $400 academic. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's web site: http://www.msi.com/about/events/training Please do not hesitate to contact me should you have any questions. Thank you for you time, - Stephen Todd MSI Training Programs (+44) 1223 507568 -- Dr Stephen Todd Materials Science - Training tel: +44 1223 507568 Molecular Simulations Ltd fax: +44 1223 413301 240/250 The Quorum email: stodd@msi-eu.com Barnwell Road Cambridge CB5 8RE England From chemistry-request@server.ccl.net Tue May 2 10:30:35 2000 Received: from lozen.uit.no (lozen.Uit.No [129.242.5.254]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA20685 for ; Tue, 2 May 2000 10:30:34 -0400 Received: from james.chem.uit.no (james.Chem.Uit.No [129.242.24.111]) by lozen.uit.no (8.9.3/8.9.3) with ESMTP id QAA07208 for ; Tue, 2 May 2000 16:30:19 +0200 (METDST) Received: from chem.uit.no (uran.Chem.Uit.No [129.242.24.167]) by james.chem.uit.no (8.9.3/8.9.3) with ESMTP id OAA139522 for ; Tue, 2 May 2000 14:29:39 GMT Sender: Trond.Saue@chem.uit.no Message-ID: <390EE679.1F49BE6A@chem.uit.no> Date: Tue, 02 May 2000 16:30:17 +0200 From: Trond Saue X-Mailer: Mozilla 4.7 [en] (X11; I; Linux 2.2.12-20 i686) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: CCL: Status of ONIOM Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit What is the current status of the ONIOM method (pros/cons) ? -- ********************************************************************** * Trond Saue * Universitetet i Tromsoe Phone: +47/77645205 * Institutt for kjemi, MNF Fax : +47/77644765 * N-9037 TROMSOE, NORWAY * Check out the DIRAC home page: * http://dirac.chem.sdu.dk/ * WEB: http://www.chem.uit.no/KJEMI/TEOCHEM/trond.html * *********************************************************************** From chemistry-request@server.ccl.net Tue May 2 13:09:49 2000 Received: from jasper.uor.edu ([192.251.139.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA21899 for ; Tue, 2 May 2000 13:09:48 -0400 Received: by jasper.uor.edu id KAA0000006132; Tue, 2 May 2000 10:15:29 -0700 (PDT) Message-ID: <390F0BB0.BF0E0050@uor.edu> Date: Tue, 02 May 2000 10:09:04 -0700 From: Barbara Murray X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 CC: CHEMISTRY@ccl.net Subject: Re: CCL:More on Example of Success in CADD ? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I think that the antiviral drug pleconaril is an example. I don't have any references, but a newpaper article in the Los Angeles Times recently talked about it. It is made by ViroPharma Inc. Anyone know more about it? -- *********************************************************** Barbara Murray, Director bmurray@uor.edu Center for Science and Mathematics Phone: 909-793-2121 University of Redlands FAX: 909-793-2029 PO Box 3080, 1200 E. Colton Redlands, CA 92373-0999 From chemistry-request@server.ccl.net Tue May 2 12:12:15 2000 Received: from matavnet.hu (mail.matavnet.hu [195.228.240.10]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA21434 for ; Tue, 2 May 2000 12:11:55 -0400 Received: (qmail 4083 invoked from network); 2 May 2000 18:11:34 +0200 Received: from line-219-162.dial.matav.net (HELO chemaxon.com) (145.236.219.162) by mail.matavnet.hu with SMTP; 2 May 2000 18:11:34 +0200 Message-ID: <390EFF59.D4BAE761@chemaxon.com> Date: Tue, 02 May 2000 18:16:25 +0200 From: Ferenc Csizmadia Organization: ChemAxon X-Mailer: Mozilla 4.72 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: Aaron First , chemistry@ccl.net Subject: Re: CCL:web-based databases of 2D structure References: <20000501200646.23682.qmail@web703.mail.yahoo.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Aaron First wrote: > I want to creat a web-based database of the compounds > with 2D structures. Would anyone please to suggest how > store and retrive these information? Are some free > softwares available? Aaron, JChem is ChemAxon's system for developing web (and non-web) applications that handle chemical databases (see http://www.jchem.com). Using this system, you can store the chemical structures in a relational database (like MySQL, SQL Server, Oracle, ...). Many of the relational database engines are free. JChem includes Java applets and server side Java classes that are needed to be installed on the server side. I suggest to use JSP (Java Server Pages: http://java.sun.com/products/jsp) as the scripting language for the server side. It is also possible to use Java servlets instead of JSP. (The ASP support for JChem is under development) ChemAxon's Marvin Java applets that allow drawing and displaying structures are free for free Internet sites (http://www.chemaxon.com/marvin). Don't hesitate to contact us if you need more help. Regards, Ferenc -- Dr. Ferenc Csizmadia Managing Director ChemAxon Ltd. Valyog u. 7, H-1032 Budapest, Hungary http://www.chemaxon.com T:+3620 9570988 Fax: +361 3875944 mailto:fcsiz@chemaxon.com From chemistry-request@server.ccl.net Tue May 2 11:47:47 2000 Received: from mc-qout4.whowhere.com (mc-qout4.whowhere.com [209.185.123.18]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA21279 for ; Tue, 2 May 2000 11:47:46 -0400 Received: from Unknown/Local ([?.?.?.?]) by angelfire.com; Tue May 2 08:17:47 2000 To: chemistry@ccl.net Date: Tue, 02 May 2000 08:17:47 -0700 From: "RAJNISH MOUDGIL" Message-ID: Mime-Version: 1.0 X-Sent-Mail: off Reply-To: moudgil_r@angelfire.com X-Mailer: MailCity Service Subject: NBO Manual X-Sender-Ip: 202.141.2.3 Organization: Angelfire (http://email.angelfire.mailcity.lycos.com:80) Content-Type: text/plain; charset=us-ascii Content-Language: en Content-Transfer-Encoding: 7bit Hi there, I am doing work in theoretical computational chemistry. Currently I am using GAUSSIAN for carrying out my calculation. For some of my calculation I need NBO Manual. Can anybody tell me about the details of this manual like, who will be supplying this manual, Is it available free of cost somewhere on the internet or not etc. Your response would be highly appreciated. Thanking You. Sincerely, RAJNISH MOUDGIL Angelfire for your free web-based e-mail. http://www.angelfire.com From chemistry-request@server.ccl.net Tue May 2 12:59:31 2000 Received: from mc-qout4.whowhere.com (mc-qout4.whowhere.com [209.185.123.18]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA21828 for ; Tue, 2 May 2000 12:59:30 -0400 Received: from Unknown/Local ([?.?.?.?]) by angelfire.com; Tue May 2 09:52:11 2000 To: chemistry@ccl.net Date: Tue, 02 May 2000 09:52:11 -0700 From: "RAJNISH MOUDGIL" Message-ID: Organization: Angelfire (http://email.angelfire.mailcity.lycos.com:80) I would appreciate it if someone could tell me a ref or exact values of vibrational frequency scaling factors, i.e the numbers to multiply a calculated IR frequency by to get corrected value at MP2(Full)/6-31+G* and HF/6-31+G* levels. Thamking You. Sincerely, RAJNISH MOUDGIL Department of chemistry, G.N.D.University. Amritsar-143 005. India Angelfire for your free web-based e-mail. http://www.angelfire.com From chemistry-request@server.ccl.net Tue May 2 13:13:09 2000 Received: from mc-qout4.whowhere.com (mc-qout4.whowhere.com [209.185.123.18]) by server.ccl.net (8.8.7/8.8.7) with SMTP id NAA21967 for ; Tue, 2 May 2000 13:13:09 -0400 Received: from Unknown/Local ([?.?.?.?]) by angelfire.com; Tue May 2 10:12:37 2000 To: chemistry@ccl.net Date: Tue, 02 May 2000 10:12:37 -0700 From: "RAJNISH MOUDGIL" Message-ID: Subject: organoselenium compounds Organization: Angelfire (http://email.angelfire.mailcity.lycos.com:80) Dear CCL`ers Would anybody please tell me about the references of some of the recent papers or books published on ORGANOSELENIUM COMPOUNDS i.e in 1999 or 2000. Thanking You. Sincerely, RAJNISDH MOUDGIL Angelfire for your free web-based e-mail. http://www.angelfire.com From chemistry-request@server.ccl.net Tue May 2 15:15:29 2000 Received: from hecuba.chem.ksu.edu (hecuba.chem.ksu.edu [129.130.170.126]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA23004 for ; Tue, 2 May 2000 15:15:29 -0400 From: seabra@hecuba.chem.ksu.edu Received: (from seabra@localhost) by hecuba.chem.ksu.edu (AIX4.2/UCB 8.7/8.7) id OAA12880 for chemistry@ccl.net; Tue, 2 May 2000 14:17:05 -0500 (CDT) Date: Tue, 2 May 2000 14:17:05 -0500 (CDT) Message-Id: <200005021917.OAA12880@hecuba.chem.ksu.edu> To: chemistry@ccl.net Subject: Fortran Compiler Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-MD5: myVpR/Yh6QW5XSaSnl3tOQ== Hello all, Forgive me those who are already sick of this subject, but I have one simple question. I would like to know if the choice of a Fortran compiler is associated only with the OS or it depends also on the CPU? For example, if I were to buy a Fortran compiler, is it enought to decide if it will be to Windows or Linux or do I have to compare compilers for, say, P-III 800 or AMD Athlon 800MHz, etc? The speed of the processor is also important? (The compiler that is best for a 600 MHz CPU is still the best for a 800 MHz CPU of the same type?) Thanks very much. Gustavo Seabra. From chemistry-request@server.ccl.net Tue May 2 15:41:45 2000 Received: from yogi.pc1.uni-duesseldorf.de (yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA23193 for ; Tue, 2 May 2000 15:41:44 -0400 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id VAA01636; Tue, 2 May 2000 21:42:24 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14607.12187.879318.237673@yogi.pc1.uni-duesseldorf.de> Date: Tue, 2 May 2000 21:42:19 +0200 (CEST) From: Jochen Kuepper To: alb@cristal.org, chemistry@ccl.net Subject: Open Source scientific software In-Reply-To: <200002131232.HAA05833@server.ccl.net> References: <200002131232.HAA05833@server.ccl.net> X-Mailer: VM 6.72 under 21.1 (patch 9) "Canyonlands" XEmacs Lucid Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id PAA23194 I stumbled across this old message in my mailox and think it important enough to reply, despite the messages "age". >>>>> "alb" == alb writes: > Eugene Leitl wrote: >> The only way to push open standards realistically, whether in >> GUIs or deep code internals, is Open Source. ... though >> typically the interactivity/GUI concept of free code is >> somewhat underdeveloped. However, this is nothing intrinsical, >> nothing which can't be fixed with a bit of effort. > A few discordant opinions, I am not at all optimistic about free > as opposite to commercial software and GUIs: "Open Source" and "commercial software" are no opposites. A lot of software matches exactly one of the two concepts, but that isn't the concepts fault ! There are example of commercial Open Source software, and there are even more Open Source products produced by commercial vendors. > More than a bit of effort would be needed ! Old academic > research ideas of free circulation of software are continuously > decreasing, in spite of Linux. And Linux will probably not stay Sad enough, but I have to agree. > that cheap after its introduction on the Wall Street market... Well, Linux will cheap. But people are not satisfied with a kernel by itself, so, again, running Linux for production use will become more expensive. > Seems to me that the reason why free circulation is decreasing > is exactly because of GUIs. Graphical user interfaces are not at > all always necessary in old fashion calculations which just need > two files which can be edited by a simple ASCII editor : - > datafile - parameters and command file Your just have then to > run the program and obtain the result in new files, printable or > viewable by some displaying software. - Writing reasonable good GUIs is a _very_ complex task not really well understood by CS today, a regular scientist has never been teached about it in his regular program, I guess. - The calculation programs themselfes are getting to higher degrees of complexity, and many people simply want to use them like Word - beeing used to "supposed to be simple_ (TM) programs (e.g. Gaussian and alikes). So people don't understand the program, => no patches, ... . - Writing a quick&dirty implemetation for yourself is usually done without a GUI or with a very minimalistic one, to get the stuff running soon. Usually nobody takes an old program and adds an GUI, unless he is paid for ;-) > Unfortunately, programs are bought by deciders. Deciders have > not necessarily any skill in the domain for which they are in > charge to buy software. They are very sensitive to shiny GUIs > and I suspect they make decision on that aspect of the programs. As written above. Nowadays there are many users that are doing the same. > A lot of chemistry programs are more and more expensive (>1000 > US$). Some are even inaccessible. For instance the Cerius2 suite > research, doing almost the same, if not better, but without any > GUI (running with a command line, in a DOS box and so > on). Having to buy programs, you also try to sell your own > programs... and this is a vicious circle. Well, I can tell you, there are several programs out to simulate/fit/explain rovibronic (or rovibrational) spectra. Several of them do have nice GUIs, all I know are free ! (Our (my) one is actually GPL licensed;-) That's because the task is solved so much easier within a GUI. If you don't need a GUI to accomplish your task, well, don't pay for it ;-) > Building a museum of more or less old and famous source codes in > crystallography shows that most are Fortran codes. Well, I took old FORTRAN code and build a C++ GUI around, no problem at all in a POSIX-like environment using pipes (or whatever), but you could do simple communication through files - that should work on any machine used for scientific software nowadays. And there are Tk and such. Really no reason to keep the old FORTRAN code and build modern GUI around. No need to rewrite the FORTAN code (despite maintainblity, but that's a very differnt topic). To my mind it is very much up to you to decide where we are going. If we join efforts to make nice GUIs for our programs we do write anyway (to be ahead), we will get them. If we pay scientific software vendors (the money they need) for support and enhancements of their product instead of paying fees to obtain it, and also favor OpenSource software (not saying "free beer" software !) to closed source products, we will get them ! If there are no customers, no-one can sell a product. If we do not pay for software development, we have to do it by ourself ;-) Cheers, Jochen -- Heinrich-Heine-Universität Institut für Physikalische Chemie I Jochen Küpper Universitätsstr. 1, Geb. 26.43 Raum 02.29 40225 Düsseldorf, Germany phone ++49-211-8113681, fax ++49-211-8115195 http://www.Jochen-Kuepper.de From chemistry-request@server.ccl.net Tue May 2 16:17:21 2000 Received: from Mercury.acs.unt.edu (mercury.acs.unt.edu [129.120.220.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA23439 for ; Tue, 2 May 2000 16:17:07 -0400 Received: from jove.acs.unt.edu (10759@jove.acs.unt.edu [129.120.220.41]) by Mercury.acs.unt.edu (8.8.8/8.8.8) with ESMTP id PAA17426 for ; Tue, 2 May 2000 15:16:59 -0500 (CDT) Received: from localhost (tdp0006@localhost) by jove.acs.unt.edu (8.8.8/8.8.8) with ESMTP id PAA08540 for ; Tue, 2 May 2000 15:16:58 -0500 (CDT) Date: Tue, 2 May 2000 15:16:57 -0500 (CDT) From: TREVOR D POWER To: chemistry@ccl.net Subject: Re: CCL:NBO Manual In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hey, I purchase this manual from Gaussian, Inc. about 18 months ago for about $20. The manual I got was a very poor quality copy of a lot of detailed information that probably would be an overkill for most users of that part of the population analysis. It could be a waste of very little money. It is my understanding that Gaussian 98 does not use the latest version of this program (I think it is up to NBO 4.X now). Cheers, David Power Dept. of Chemistry NT Station, Box 305070 University of North Texas Denton, Tx 76203-5070 tdp0006@unt.edu On Tue, 2 May 2000, RAJNISH MOUDGIL wrote: > Hi there, > > I am doing work in theoretical computational chemistry. > Currently I am using GAUSSIAN for carrying out my calculation. For > some of my calculation I need NBO Manual. Can anybody tell me about > the details of this manual like, who will be supplying this manual, > Is it available free of cost somewhere on the internet or not etc. > Your response would be highly appreciated. > > Thanking You. > > Sincerely, > RAJNISH MOUDGIL > > > > Angelfire for your free web-based e-mail. http://www.angelfire.com > > > -= 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 > > > > > > From chemistry-request@server.ccl.net Tue May 2 17:08:58 2000 Received: from sirocco.cc.mcgill.ca (sirocco.CC.McGill.CA [132.206.27.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA23649 for ; Tue, 2 May 2000 17:08:58 -0400 Received: from ariya430 (ariya430.Chem.McGill.CA [132.206.175.28]) by sirocco.cc.mcgill.ca (8.9.1/8.9.1) with SMTP id RAA13467; Tue, 2 May 2000 17:07:56 -0400 (EDT) Message-Id: <200005022107.RAA13467@sirocco.cc.mcgill.ca> From: "Alexei Khalizov" Organization: Chemistry Dept., McGill University To: aolleta@fisquim.fcq.unc.edu.ar Date: Tue, 2 May 2000 17:07:55 -0400 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: UHF/6-31G*, UHF/6-311G**, PMP2/3-21G* ... CC: chemistry@ccl.net Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01d) Hi, It seems that you have a competition of (i) incompleteness of basis set and (ii) electron correlation treatment. In some cases you have cancellation of errors that gives reliable results. Underestimated or even negative barriers are observed when spin projection is applied. You may find some useful information on this subject in recent book by Jensen, F "Introduction to computational chemistry", Chichester ; New York : Wiley, 1999. Alexei --------------- Hi CCL'ers: I have calculated the activation energies for addition reactions of the oxygen atom in its ground state to halogenated olefins with the Gaussian 98 program by the QST3 method at the following theory levels: UHF/6-31G*, UHF/6-311G**, PMP2/3-21G*, PMP2/3-21G**, MP4SDQ/3-21G**, CCD/3-21G**, PMP2/6-31G** and MP4D/6-311G**. The results showed that: - the barrier values are overestimated by using the levels UHF/6-31G*, UHF/6-311G**, MP4SDQ/3-21G** and CCD/3-21G**, - at the levels PMP2/6-31G** and MP4D/6-311G**, the barriers are underestimated and even negative which is known to be impossible. - However, the activation energies calculated with PMP2/3-21G* and PMP2/3-21G** are within experimental error. I would like to know why the more sophisticated methods give erroneous values? ------------------------- Dr. Alexei Khalizov Department of Chemistry McGill University, 801 Sherbrooke St. W., Montreal, Quebec, CANADA, H3A 2K6 Phone: (514) 398-6920 Fax: (514) 398-2382 From chemistry-request@server.ccl.net Tue May 2 17:14:48 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA23669 for ; Tue, 2 May 2000 17:14:47 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id OAA17820; Tue, 2 May 2000 14:12:30 -0700 (PDT) Received: from dak-pc.msi.com(146.202.26.160) by mailhost via smap (V2.0) id xma017812; Tue, 2 May 00 14:12:28 -0700 Message-Id: <3.0.3.32.20000502141256.00b249b4@146.202.6.218> X-Sender: dak@146.202.6.218 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Tue, 02 May 2000 14:12:56 -0700 To: CHEMISTRY@ccl.net From: Deb Kelso Subject: Seminar Series Announcement Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" This free seminar series covers a range of topical subjects in molecular modeling including: New Approaches in Crystal Modeling Thursday May 25, 2000, 10:00 a.m. - 3:30 p.m. Fremont Marriott, Fremont California Featured speakers: Dr. Gregory Stephenson, Eli Lilly "Applications of structure solution using X-ray powder diffraction" Professor Kenneth Morris, Purdue University "Average crystal shape determination using X-ray diffraction and computational methods" ************** Applications of Quantum Mechanics in the Electronics Industry Tuesday May 23, 2000, 10:00 a.m. - 3:30 p.m. Hayes Conference Center, San Jose California Featured speakers: Professor Sokrates Pantelides, McMinn Professor of Physics, Vanderbilt University "Atomic-scale bonding and dynamics at the Si-SiO2 interface" Dr. Paul von Allmen, Motorola Flat Panel Display Division "Work function calculations for Field Emission Display applications" ************** Molecular Modeling of Polymer Properties and Polymerization Catalysts Thursday June 1, 2000, 10:00 a.m. - 3:30 p.m. J.W. Marriott, Houston Texas Featured speaker: Professor Juan de Pablo, University of Wisconsin "Applications of molecular modeling in polyolefin chemistry" ************** For further information or to register contact: Deb Kelso - dak@msi.com Tel: (858) 799-5538 - Fax: (858) 458-0136 or Register on-line and read about our other free seminars at: http://www.msi.com/about/events/seminars/matstudio/index.html Best regards, ***************************************** Deb Kelso Molecular Simulations Inc. 9685 Scranton Road, San Diego, CA 92121 Tel: 858/799-5538 Fax: 858/458-0136 http://www.msi.com ***************************************** From chemistry-request@server.ccl.net Tue May 2 17:22:58 2000 Received: from sirocco.cc.mcgill.ca (sirocco.CC.McGill.CA [132.206.27.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA23715 for ; Tue, 2 May 2000 17:22:58 -0400 Received: from ariya430 (ariya430.Chem.McGill.CA [132.206.175.28]) by sirocco.cc.mcgill.ca (8.9.1/8.9.1) with SMTP id RAA18263; Tue, 2 May 2000 17:22:56 -0400 (EDT) Message-Id: <200005022122.RAA18263@sirocco.cc.mcgill.ca> From: "Alexei Khalizov" Organization: Chemistry Dept., McGill University To: moudgil_r@angelfire.com Date: Tue, 2 May 2000 17:22:56 -0400 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:NBO Manual CC: chemistry@ccl.net Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01d) Hi RAJNISH, Just type "www.ccl.net" in your browser, then select "Search CCL/Text search" and perform search of "NBO" keyword. You may also try directly "http://www.ccl.net/cca/software/MS-WIN95-NT/mopac6/nbo/NBO.HTM" Regards, Alex -------------- Hi there, I am doing work in theoretical computational chemistry. Currently I am using GAUSSIAN for carrying out my calculation. For some of my calculation I need NBO Manual. Can anybody tell me about the details of this manual like, who will be supplying this manual, Is it available free of cost somewhere on the internet or not etc. Your response would be highly appreciated. Thanking You. Sincerely, RAJNISH MOUDGIL ------------------------- Dr. Alexei Khalizov Department of Chemistry McGill University, 801 Sherbrooke St. W., Montreal, Quebec, CANADA, H3A 2K6 Phone: (514) 398-6920 Fax: (514) 398-2382 From chemistry-request@server.ccl.net Tue May 2 20:23:38 2000 Received: from arbornet.org (m-net.arbornet.org [209.142.209.161]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA25100 for ; Tue, 2 May 2000 20:23:38 -0400 Received: from localhost (mrdonkey@localhost) by arbornet.org (8.8.5/8.8.6) with ESMTP id UAA17026; Tue, 2 May 2000 20:12:39 -0400 (EDT) Date: Tue, 2 May 2000 20:12:38 -0400 (EDT) From: Mr Donkey To: Somsak Tonmunphean cc: CHEMISTRY@ccl.net Subject: Re: CCL:Example of Success in CADD ? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Somsak, I believe cimetidine (Tagamet(r), a H2-antagonist used as an anti-ulcer agent), which went on to be the number one prescription med, was one of the first meds developed by rational drug design / CADD. The guy who did this was also involved with another drug that escapes my memory at this time. But the guy did great with rational drug design / CADD. It came from Smith Kline & French labs in the 70's. I think the guy's name was James Black. Here is a link for cimetidine and rational drug design: http://www.ibmh.msk.su/PASS/Abstract/art002.htm http://www.as.dmu.ac.uk/pharmscape/tour_1.htm - Don Key mrdonkey@m-net.arbornet.org