From chemistry-request@www.ccl.net Fri Apr 9 09:11:23 1999 From: Wibke Sudholt To: chemistry@www.ccl.net Subject: Calculation exercises wanted - summary Date: Fri, 9 Apr 1999 10:24:50 +0200 Dear CCLers, probably some of you are waiting for a summary of the answers I got to the question I asked some days ago. What I was looking for were good books and internet pages (or everything else) with collections of paper-and-pencil exercises (and solutions, hopefully :-) ) concerning the following "advanced" topics in quantum chemistry: - unrestricted Hartree-Fock - configuration interaction - Moeller-Plesset perturbation theory - coupled-cluster methods - density functional theory I want to apply them in a training course (which accompanies some lectures) for students with basic knowledge in quantum chemistry (Hartee-Fock etc.) that are interested in the theoretical foundation and background of methods including electron correlation. Many thanks to: - Samuel A. Abrash - Darko Babic - Emili Besalú - Eduardo A. Castro (Cespi) - Joseph G. Fripiat - Andreas Goeller - Alexander Klinsky - Rainer Koch - Gershom (Jan M.L.) Martin - Christian Mueck-Lichtenfeld - Barbara Murray - Thomas Ritschel - Georg Schreckenbach - Huub van Dam - Shyam Vyas - Brian Williams - Richard Wood for help and to: - Susan R. Atlas - Luigi Cavallo - Hege Stroemsnes for interest (sorted by name; hopefully I don't forget anyone)! I was really overwhelmed by the attention attributed to my question. Since this e-mail would get quite long when I paste all the original answers together, I simply list here the hints given to me. Although I was originally searching for paper-and-pencil exercises, the listed sources deal partly with computer exercises. Some books and internet pages were mentioned several times, so it looks to me a little bit like a ranking of the most popular quantum chemistry books and internet pages :-) Hints to books and articles (sorted by first author): - Jean-Marie Andre, David H. Mosley, Marie-Claude Andre, Benoit Champagne, Enrico Clementi, Joseph G. Fripiat, Laurence Leherte, Lorenzo Pisani, Daniel P. Vercauteren and Marjan Vracko, "Exploring Aspects of Computational Chemistry: Concepts" and "Exploring Aspects of Computational Chemistry: Exercises", Presses Universitaires de Namur - Emili Besalú and Ramon Carbó-Dorca, "Rayleigh-Schrödinger Perturbation Theory in Matrix Form", J. Chem. Educ. 75, No. 4, April 1998 - Foresman, Frisch, "Exploring chemistry with electronic structure methods" (tutorial booklet of the Gaussian people), Gaussian Inc., 1996 - G.H. Grant and W.G. Richards, "Computational Chemistry", Oxford University Press, Oxford, 1995 - Frank Jensen, "Introduction to Computational Chemistry", Wiley, 1999 (mentioned three times!!) - Th. M. Klapötke and A. Schulz, "Quantenmechanische Methoden in der Hauptgruppenchemie", Spektrum Verlag, 1996, ISBN 3-86025-277-1 - Eugene S. Kryachko and Eduardo V. Ludena, "Energy Density Functional Theory of Many-Electron Systems", Kluwer Academic Publishers, Dordrecht, 1990 - A.R. Leach, "Molecular Modeling: Principles and Applications", Addison Wesley Longman Limited, Essex, 1996 - Bjoern O. Roos (Ed.), "Lecture Notes in Quantum Chemistry" and "Lecture Notes in Quantum Chemistry II" (lecture notes of the European Summerschool in Quantum Chemistry (ESQC)), Lecture notes in Chemistry Vols. 58 and 64, Springer Verlag, Berlin, 1992 and 1995 (mentioned two times!) - Attila Szabo and Neil S. Ostlund, "Modern Quantum Chemistry. Introduction to Advanced Electronic Structure Theory", Dover or McGraw Hill, New York, 1996, $14.00 (mentioned six times!!!) - R. McWeeny, "Methods of Molecular Quantum Mechanics", 2nd Ed., Academic Press, London 1992 Hints to internet pages (sorted alphabetically): - http://bogense.chem.ou.dk/~icc/ - National Institute of Health page - http://pollux.chem.umn.edu/~sullivan/8003/index.html (Cramer's web page at the University of Minnesota in Minneapolis) - http://www.auburn.edu/~youngd2/topics/contents.html (mentioned two times!) - http://www.chimie.fundp.ac.be/cta/eacc/eacc.html#EACC_ex - http://www.msi.com/science/tech/qm/index.html Since I was also active during the last days, until now I additionally found the following books with paper-and-pencil exercises and partly also with solutions (sorted by first author): - P.W. Atkins and R.S. Friedman, "Molecular Quantum Mechanics", 3rd Edn., Oxford University Press, Oxford 1997 - Ira N. Levine, "Quantum Chemistry", 4th Edn., Prentice-Hall International Inc., Englewood Cliffs, 1991 - Peter R. Surjan, "Second Quantized Approach to Quantum Chemistry", Springer-Verlag, Berlin, 1989 - Lutz Zuelicke, "Quantenchemie", Vols. 1 and 2, VEB Deutscher Verlag der Wissenschaften and Dr. Alfred Huethig Verlag, Berlin and Heidelberg, 1973 and 1985 Now I have to go through all this material, look what I can find here, pick out suitable exercises, give them to the students and solve them for my own, of course :-) If anybody out there is interested in this further process (I think it will last some weeks), please contact me directly. Again many thanks to all who answered! Best regards Dipl.-Chem. Wibke Sudholt Institute of Theoretical Chemistry Heinrich-Heine-University Duesseldorf, Germany wibke@theochem.uni-duesseldorf.de From chemistry-request@www.ccl.net Sat Apr 10 13:52:55 1999 Date: Sat, 10 Apr 1999 13:52:40 -0400 (EDT) From: Artem Masunov Reply-To: Artem Masunov To: chemistry@www.ccl.net Subject: Summary: Atomic charges from electronegativities Dear CCLers, The large number of responses indicate significant interest in empirical atomic charges. Many thanks to all of you who replied to my question. I am especially grateful to Prof. Lealand Allen for useful discussion on the phone giving a historical perspective of the electronegativity concept and his own method for reproducing ab initio charges from orbital electronegativities. The method was published in Vol. 1 of Encyclopedia of Computational Chemistry (Ed. P. v. R. Schleyer et al., Wiley, 1998) and the code is yet to appear on the web (http://www.princeton.edu/~allengrp/). I also regret I was not able to get back to Ky-Youb Nam, as emails bounce with the error: Host unknown Here is the summary. Artem ------------The original question was:--------- Dear CCLers, Is there any FORTRAN code for calculation of atomic charges in molecules based on electronegativities (or any other empirical rules)? I will appreciate any hints. ------------The replies I got were:------------ From: Lasse Hemmingsen Try to look at charge equilibration methods/fluctuating charge methods, e.g. - Rappe and Goddard, 1991 in JCP or JPC (I don't have the exact reference here) - Rick, Stuart and Berne 1994, JCP, 101, 6141 (also search for other papers by the same authors) And you may find the volume 66, 1987 of Structure and Bonding interesting. It focuses on electronegativity. ----------------------------------------------- From: "Martin, Yvonne" You might be interested in Johnny Gasteiger's work. Look at PETRA http://www2.ccc.uni-erlangen.de/software/petra/index.html This is implemented in CORINA, a program that calculates coordinates and partial atomic charges from a structure diagram. Very fast and seems to be very good. ----------------------------------------------- From: Giulio Vistoli You can find a C code to assign atomic charges using Gasteiger method in latest version of Babel source code (gastchg.c). ----------------------------------------------- From: "Artem R. Oganov" You can use GULP. This is a very versatile tool for theoretical investigation of crystals. Among many other options, it incorporates the so called "electronegativity equalization method" of W.Mortier et al. The code is free for academic research, its manual is on the Web : http://www.ch.ic.ac.uk/gale/Research/gman.html Do have a look at the manual page about this method. ----------------------------------------------- From: "Steven J. Stuart" As you may be aware, Rappe and Goddard have a widely used method for calculating partial charges using electronegativity equalization: @article{ rg91, author = "A. K. Rapp\'{e} and Goddard, III, W. A.", title = "Charge equilibration for molecular dynamics simulations", journal = JPC, volume = "95", pages = "3358-3363", year = 1991} I'm not sure if their code is public or not. ----------------------------------------------- From: Kwang-Hwi Cho Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. J. Phys. Chem. 94, 4732 (1990) J. Phys. Chem. 94, 4740 (1990) ----------------------------------------------- From: Anselmo Elcana de Oliveira please look at - Huhhey, J.E. J. Phys. Chem. 1965, 69, 3284 - Neto, B.B., Scarminio, I.S., Bruns, R.E. J. Chem. Phys 1988, 89, 1887 - Neto, B.B., Bruns, R.E. J. Phys. Chem. 1990, 94, 1764 - Guadagnini, P.H., Bruns, R.E. J. Am. Chem. Soc. 1995, 117, 4144 - de Oliviera, A.E., Bruns, R.E. Spectrochim. Acta A 1999, to be published "CCl4: Mean Dipole moment derivatives and core electron binding energies" ----------------------------------------------- From: "Brian J. Teppen" There is the Qeq method by Rappe and Goddard (J. Phys. Chem. 95:3358 (1991)). I have tried it in commercial codes and it gives reasonable results (i.e., comparable to MP2 CHELPG estimates) for inorganics. There must be code available somewhere but I do not know where. It uses Sanderson's idea (Science 114:670 (1951)) for equilibrating electronegativities. ----------------------------------------------- From: John McKelvey Try running a CNDO/2 or INDO/2 calculation after first setting all atom Beta's to zero..... This is essentially Goddard's method... ----------------------------------------------- From: Jerome Perlstein check out the paper by Gasteiger and Marsili: Tetrahedron, 36, 3219-3228(1980). I don't recall if code is in that paper or not but the method is used frequently for getting empirical charges. ----------------------------------------------- From: Ky-Youb Nam In our lab., development atomic charge method based electronegativity for 8 years. Our method have been development for peptide and some sulfur "Determination of Net Atomic Charges Using A Modified Partial Equalization of Orbital Electronegativity Method. 1 . Application to Neutral Molecules As Models for Polypeptides" J. Physical Chemistry,94, 1990, 4732 "Determination of Net Atomic Charges Using A Modified Partial Equalization of Orbital Electronegativity Method. 2. Application to Ionic and Aromatic Molecules As Models for Polypetides" J. Physical Chemistry,94,1990,4740-4746 " An Empirical Method to Calculate Average Molecular Polarizabilities >From The Dependence of Effective Atomic Polarizabilities on Net Atomic Charge" J. Am. Chem. Soc, 1993, 2005 Determination of Net Atomic Charges Using A Modified Partial Equalization of Orbital Electronegativity Method III. Application to Halogenated and Aromatic Molecules" J. Comp. Chem., 1993, 1482 Determination of Net Atomic Charge Using A Modified Partial Equalization of Orbital Electronegativity Method :4. Application to Hypervalent Sulfur-And-Phosphorus-Containing Molecules, J. Comp. Chem., 16, John- Wiley, 1995, 1011 Determination of Net Atomic Charges Using a Modified Partial Equalization of Orbital Electronegativity Method V. Application to Silicon-Containing Organic Molecules and Zeolites, Bull. Korean. Chem. Soc., 16, 915 - 923 <1995> Jae Eun Suk and Kyoung Tai No An Empirical Net Atomic Charge Calculation Method of Ligand-Metal Ion Complex, Bull. Korean Chem. Soc., 17, 120 - 123 (1996) You can download pdf file of paper that is published by bull. korean. chem. soc. from "http://www.kcsnet.or.kr" Please check above papers, If you want source file, please tell me. ----------------------------------------------- From chemistry-request@www.ccl.net Mon Apr 12 03:52:25 1999 Received: from net.wau.nl (NET.WAU.NL [137.224.10.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA09237 Mon, 12 Apr 1999 03:52:24 -0400 (EDT) Received: from SG1.OC.WAU.NL by NET.WAU.NL (PMDF V5.1-10 #23446) with SMTP id <01J9XWNS65CK00YYIF@NET.WAU.NL> for CHEMISTRY@www.ccl.net; Mon, 12 Apr 1999 09:52:48 GMT +0100 Received: from Mac03.OC.WAU.NL by SG1.OC.WAU.NL via SMTP (931110.SGI/930416.SGI) for @Net.WAU.NL:ningxie@MIT.EDU id AA24276; Mon, 12 Apr 1999 09:52:05 +0200 Date: Mon, 12 Apr 1999 09:53:05 +0200 From: zuilhof@Sg1.OC.WAU.NL (Han Zuilhof) Subject: G:G98: consistency failure oligomeric conjugated systems To: CHEMISTRY@www.ccl.net Cc: Ning Xie Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Dear Ning, In our research on analogous polyDIacetylenes and oligomeric derivatives of this, convergence could -as in many other cases that one wants to study with large basis sets- be best achieved in a stepwise manner: start with a HF/3-21G single point, follow-up with guess=read with a B3LYP/6-31G* & loose scf criteria, and finish off with the B3LYP/6-311G** computation. (Do use the polarization functions, as the description will be significantly worse without them.) Once you have a B3LYP/6-311G** wavefunction on the starting geometry, our experience is that this will then rarely yield problems further on in the optimization in G94 (Gaussian 98 will likely be similar), even with much larger systems (upto C80). Feel free to contact me if you continue to have problems! Best regards, Han Zuilhof ------- Original question of Ning Xie: >Hi, all, >I'm trying to use BLYP/6-311g** to calculate the thermodynamic properties of >polyacetylenes (C2H2 to C20H2 or even higher with respect to the number of >carbons). The job is terminated shortly after it is started and gives a >"consistency failure #2 in CalDSu" message in the log file. I changed the >basis set to 6-311g and use SCF=QC and it still does not work. >Any suggestion is appreciated. >Thank you very much. >Regards, >ning > >The last part of the log file is > > Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Integral accuracy reduced to 1.0D-05 until final iterations. > Problem detected with inexpensive integrals. > Switching to full accuracy and repeating last cycle. > Warning! Spurious integrated density: > NE= 74 NElCor= 0 Integral= 0.00000 Tolerance=1.00D-03 > Consistency failure #2 in CalDSu. > Error termination via Lnk1e in /usr2/g98/l502.exe. > Job cpu time: 0 days 0 hours 0 minutes 38.5 seconds. > File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 1 Scr= 1 > >The input file is: > > $ RunGauss >%mem=8000000 >%Chk=C12H2.chk ># BLYP/6-311G FOpt SCF Geom=(NoDistance,NoAngle) > >C12H2 > >0 1 >geometry specification ______________________________________________________________________ Han Zuilhof | E-mail: ZUILHOF@SG1.OC.WAU.NL Laboratory of Organic Chemistry | FAX : 31-317-484914 Wageningen University | phone : 31-317-482367 Dreijenplein 8 | 6703 HB Wageningen | The Netherlands | http://www.spb.wau.nl/oc/perspages/han/index.htm From chemistry-request@www.ccl.net Mon Apr 12 10:19:18 1999 Received: from coltrane.dichi.unina.it (cavallo@coltrane.dichi.unina.it [192.135.165.154]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA11113 Mon, 12 Apr 1999 10:19:16 -0400 (EDT) Received: from localhost (cavallo@localhost) by coltrane.dichi.unina.it (8.8.7/8.8.7) with ESMTP id QAA06596 for ; Mon, 12 Apr 1999 16:20:43 GMT X-Authentication-Warning: coltrane.dichi.unina.it: cavallo owned process doing -bs Date: Mon, 12 Apr 1999 16:20:43 +0000 (GMT) From: Luigi Cavallo X-Sender: cavallo@coltrane.dichi.unina.it To: CHEMISTRY@www.ccl.net Subject: Unix program to plot energy maps Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I would like suggestions on programs that are able to plot iso-contours of Z=Z(X,Y) like, for example, the energy vs. torsional angles in a Ramachandran plot. Please, no W95 programs. I need to run it on unix (linux) platforms. Thanks in advance, Luigi ------------------------------------------------------------------------------ | Dr. Luigi Cavallo Dept. of Chemistry | | Ph: ++39-81-5476534 Univ. of Naples | | Fax: ++39-81-5527771 Via Mezzocannone 4 | | Email cavallo@chemna.dichi.unina.it I-80134 Napoli, ITALY | ------------------------------------------------------------------------------ From chemistry-request@www.ccl.net Mon Apr 12 12:26:05 1999 Received: from voicenet.com (mail11.voicenet.com [207.103.0.37]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA11998 Mon, 12 Apr 1999 12:26:04 -0400 (EDT) Date: Mon, 12 Apr 1999 12:26:04 -0400 (EDT) Message-Id: <199904121626.MAA11998@www.ccl.net> Received: (qmail 9133 invoked from network); 12 Apr 1999 16:26:05 -0000 Received: from dialup1214-pri.voicenet.com (HELO billag.voicenet.com) (209.71.50.74) by mail11.voicenet.com with SMTP; 12 Apr 1999 16:26:05 -0000 X-Sender: billag@popmail.voicenet.com X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Bill Glauser Subject: Jaguar Dear Gavin, There are many Jaguar users that have observed similar results to those contained in the J. Phys. Chem. review article that you cited. I'm sure that you will hear from some of them in response to your posting. When I first read the article myself, I was struck by the fact that you could apply fairly high level calculations to relatively large systems (by ab initio standards) to obtain accurate results in areas such as relative conformational energies and thermochemistry. The relevant methods that bring this about are fast-atom-multipoles for gradient-corrected DFT, pseudospectrally-enhanced evaluation of the exchange and coulomb matrix elements for hybrid DFT (e.g., B3LYP), and a combination of local correlation and pseudospectral integration for MP2 and multireference MP2 (this is explained in the review article). Although your mileage may vary depending upon specifics of a given job, Jaguar's relative speed advantages generally increase with the size of the system and density of basis functions. As such, Jaguar's niche seems to be to provide accurate results for chemically realistic systems in reasonable time. More information is available on our web site http://www.schrodinger.com or by contacting info@schrodinger.com. Best regards, Bill ---- > Gavin Tsai wrote: > > Hi, Everyone: > > I just read this paper " Correlated ab initio electronic structure > calculations for large molecule" JPC A V103,1913, 1999. The paper shows the > Jaguar program is about 10 times faster than G92. Can anyone share me the > performance of this program? > > Any comment is welcomed! > Thanks! > > Gavin Tsai ---- William A. Glauser / Schrodinger, Inc. / 800-207-7482 / 610-869-0578 610-869-0577 (fax) / billg@schrodinger.com / http://www.schrodinger.com From chemistry-request@www.ccl.net Mon Apr 12 14:27:08 1999 Received: from scribe.cc.purdue.edu (scribe.cc.purdue.edu [128.210.11.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA12663 Mon, 12 Apr 1999 14:27:08 -0400 (EDT) Received: from marie.chem.purdue.edu by scribe.cc.purdue.edu with ESMTP; Mon, 12 Apr 1999 13:27:10 -0500 Received: from localhost (lev@localhost) by marie.chem.purdue.edu (8.8.7/8.8.7) with SMTP id NAA07100; Mon, 12 Apr 1999 13:27:09 -0500 (EST) X-Authentication-Warning: marie.chem.purdue.edu: lev owned process doing -bs Date: Mon, 12 Apr 1999 13:27:09 -0500 From: Lev Gorenstein To: Luigi Cavallo cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:Unix program to plot energy maps In-Reply-To: Message-Id: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 12 Apr 1999, Luigi Cavallo wrote: > I would like suggestions on programs that are able to plot iso-contours of > Z=Z(X,Y) like, for example, the energy vs. torsional angles in a > Ramachandran plot. > > Please, no W95 programs. I need to run it on unix (linux) platforms. Luigi, There is a very nice and very powerfull program gnuplot (http://www.cs.dartmouth.edu/gnuplot_info.html). Another program that I use is PlotMTV (downloadable, for example, >from http://aixpdslib.seas.ucla.edu/plot-tools/plotmtv4.html). It's less powerful, but works pretty nice. Regards, Lev From chemistry-request@www.ccl.net Mon Apr 12 15:56:24 1999 Received: from schrodinger.com (root@thermidore.schrodinger.com [192.156.98.99]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA17177 Mon, 12 Apr 1999 15:56:23 -0400 (EDT) Received: from sally.schrodinger.com (sally.schrodinger.com [206.231.140.227]) by schrodinger.com (8.8.5/8.8.5) with ESMTP id MAA05799 for ; Mon, 12 Apr 1999 12:58:58 -0700 Received: from localhost (shenkin@localhost) by sally.schrodinger.com (8.8.5/8.8.5) with ESMTP id PAA10342 for ; Mon, 12 Apr 1999 15:58:26 -0400 X-Authentication-Warning: sally.schrodinger.com: shenkin owned process doing -bs Date: Mon, 12 Apr 1999 15:58:26 -0400 (EDT) From: Peter Shenkin To: CHEMISTRY@www.ccl.net Subject: Re: CCL:Unix program to plot energy maps In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, It wasn't clear whether you were looking for a program that computes the energy, too, or just plots the energy, assuming that you got it from another program. MacroModel does both. -P. On Mon, 12 Apr 1999, Lev Gorenstein wrote: > On Mon, 12 Apr 1999, Luigi Cavallo wrote: > > > I would like suggestions on programs that are able to plot iso-contours of > > Z=Z(X,Y) like, for example, the energy vs. torsional angles in a > > Ramachandran plot. > > > > Please, no W95 programs. I need to run it on unix (linux) platforms. > > Luigi, > > There is a very nice and very powerfull program gnuplot > (http://www.cs.dartmouth.edu/gnuplot_info.html). > > Another program that I use is PlotMTV (downloadable, for example, > from http://aixpdslib.seas.ucla.edu/plot-tools/plotmtv4.html). > It's less powerful, but works pretty nice. > > > Regards, > Lev > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: lev@chem.purdue.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > -- ********* Peter S. Shenkin; Schrodinger, Inc.; (201)433-2014 x111 ********* *********** shenkin@schrodinger.com; http://www.schrodinger.com *********** From chemistry-request@www.ccl.net Mon Apr 12 16:06:41 1999 Received: from mail.gmd.de (mail.gmd.de [129.26.8.90]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA17615 Mon, 12 Apr 1999 16:06:40 -0400 (EDT) Received: from cartan (cartan.gmd.de [129.26.8.171]) by mail.gmd.de (8.8.8/8.8.8) with SMTP id WAA09762 for ; Mon, 12 Apr 1999 22:06:41 +0200 (MET DST) Received: by cartan id AA05621 (5.67b/IDA-1.5 for chemistry@www.ccl.net); Mon, 12 Apr 1999 22:06:41 +0200 From: Christian Lemmen Message-Id: <199904122006.AA05621@cartan> Subject: molecular similarity To: chemistry@www.ccl.net Date: Mon, 12 Apr 1999 22:06:41 +0200 (MET DST) Cc: clemmen@gmd.de X-Mailer: ELM [version 2.4 PL24] Content-Type: text Lieber Herr Huber! Ich sah ihre Anfrage bez"uglich alignment-tools in der CCL. Da ich als Entwickler von FlexS sicher nicht Vorurteilsfrei sprech m"ochte ich Sie lediglich auf die Zentrale Publikation zu FlexS hinweisen, die sicherlich einen Gro\3teil ihrer Fragen abdeckt. @ARTICLE{LemmenLK98, author = {C. Lemmen and T. Lengauer and G. Klebe}, title = {{\sc FlexS}: A Method for Fast Flexible Ligand Superposition}, journal = Journal of Medicinal Chemistry, volume = {41}, Xnumber = {23}, year = {1998}, pages = {4502--4520}, } Herzlichst, -Christian Lemmen From chemistry-request@www.ccl.net Mon Apr 12 19:25:44 1999 Received: from gatekeeper.tripos.com (gatekeeper.tripos.com [38.154.18.254]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id TAA19248 Mon, 12 Apr 1999 19:25:44 -0400 (EDT) Received: (from uucp@localhost) by tripos.com (SMI-8.6) id SAA10959 for <@firewall.tripos.com:chemistry@www.ccl.net>; Mon, 12 Apr 1999 18:24:43 -0500 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (V4.2) id xma010946; Mon, 12 Apr 99 18:24:31 -0500 Received: from tripos.com (thebe [192.160.145.47]) by tripos.com (980919.SGI.STAND) via ESMTP id SAA73423; Mon, 12 Apr 1999 18:24:30 -0500 (CDT) Sender: dlarson@elara.tripos.com Message-ID: <371280AD.94D63056@tripos.com> Date: Mon, 12 Apr 1999 18:24:29 -0500 From: David Larson Reply-To: Trevor@tripos.com, Balbes@inlink.com Organization: Tripos, Inc. X-Mailer: Mozilla 4.5 [en] (X11; I; IRIX 6.3 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Call For Papers Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Call For Papers The Computers in Chemistry Division of the American Chemical Society is planning a symposium entitled "Bridging the Gap: Theoretical Chemistry to Drug Design" for the fall ACS Meeting in New Orleans, August 22-26, 1999. The overall theme is highlighting the differences between "what is being taught" for theoretical chemistry in academia and what is computational chemistry as practiced in a pharmaceutical company. What are the differences, what are the similarities? What do you wish someone had told you before you went into industry? When hiring in industry, what do you wish recent graduates knew? If you are interested in presenting a paper at this symposium please contact one of the organizers at the address shown below. Abstracts are due April 15th. For your information, the ACS has a new on-line abstract submission procedure available. For details see http://www.acs.org/meetings/abstract/abinfo.html Trevor Heritage Lisa Balbes Session Chair Co- Chair Tripos Inc. Osiris Consultants Email. Trevor@tripos.com Email. Balbes@inlink.com Phone: (314) 647-1099 Phone: (314) 966-5298