From msj%fskru3@hda.hydro.com Mon Jul 15 03:14:09 1996 Received: from fsitu1.hre.hydro.com for msj%fskru3@hda.hydro.com by www.ccl.net (8.7.5/950822.1) id CAA28707; Mon, 15 Jul 1996 02:35:47 -0400 (EDT) Received: by fsitu1.hre.hydro.com (5.65/DEC-Ultrix/4.3) id AA16754; Mon, 15 Jul 1996 08:42:59 +0200 Received: from fskru3 (fskru3.hre.hydro.com) by hda.hydro.com with SMTP id ; Mon, 15 Jul 1996 08:35:38 +0200 Received: by fskru3 (950413.SGI.8.6.12/950213.SGI.AUTOCF) for chemistry@www.ccl.net id IAA20861; Mon, 15 Jul 1996 08:37:27 +0200 From: "Merethe Sjovoll" Message-Id: <9607150837.ZM20859@fskru3> Date: Mon, 15 Jul 1996 08:37:26 -0600 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: Summary of solid state physics litterature Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi! Here follows a list of all the suggestions I got. Thanks to all of you that took the time to reply. Merethe From: kessi@psizi1.psi.ch (Alain Kessi) The standard textbook is certainly Ashcroft & Mermin, "Solid State Physics". Most of the chapters are outstanding. Best regards, Alain -- Alain Kessi (alain.kessi@psi.ch), at Paul Scherrer Institut, Zuerich, CH >From couronne@vega.ens.fr Fri Jul 12 14:30:16 1996 Hi, I propose you : "Hartree-Fock Ab Initio Treatement of Crystalline Systems" C. Pisani, R. Dovesi, C. Roetti, Lecture Notes in Chemistry Edited by G. Berthier et al. Ed: Springer-Verlag 1988 Examples are with the code 'CRYSTAL' Hope be usefull Olivier Couronne -------------------------------------- AstroChimie Quantique Lab de RadioAstronomie Millimetrique Ecole Normale Superieure - PARIS *** E-mail : couronne@vega.ens.fr *** -------------------------------------- >From uli@smaug.physics.mun.ca Fri Jul 12 14:57:44 1996 Hi Merethe, there are three books I can recommend: 1) Kittel, Introduction to Solid State Physics, Wiley 1976 This is a nice introduction which I found most helpful 2) Ashcroft, Mermin, Solid State Physics, Holt, Rinehart and Winston, 1976 There is a newer version also. This is a bit more difficult to read. Solid state physicists say this is T H E book. 3) R. Hoffmann, Solids and Surfaces: A Chemist's View of Bonding in Extented Structures, VCH, 1988 If you are inetrested in band structure calculations and find the physics terminology less than helpful, you will love that book. Hoffmann has also published a review article in this spirit: 4) A Chemical Approach to the Orbitals of Organic Polymers, Macromolecules, 1991, 24, 3725-3746 Ulrike Salzner Department of Chemistry Memorial University of Newfoundland St. Johns, NF A1B 2N5 Canada Tel.: (709) 737-2151 Email:uli@smaugs.physics.mun.ca >From P8946019@vmsuser.acsu.unsw.EDU.AU Mon Jul 15 01:31:38 1996 Try "the Electronic Structure and Chemistro of Solids" by Cox, or the book by Roald Hoffman on solid-state chemistry (I forget its name). They are both designed for the chemist. Hguh -- ******************************************************** Merethe Sjovoll * * Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 36 86 * * ******************************************************** From Jeffrey.Nauss@UC.Edu Mon Jul 15 09:14:12 1996 Received: from jazz.san.uc.edu for Jeffrey.Nauss@UC.Edu by www.ccl.net (8.7.5/950822.1) id JAA02622; Mon, 15 Jul 1996 09:09:39 -0400 (EDT) Received: from beryllium.crs.uc.edu by UCBEH.SAN.UC.EDU (PMDF V5.0-7 #15949) id <01I73HBRZUDSFULT7G@UCBEH.SAN.UC.EDU> for chemistry@www.ccl.net; Mon, 15 Jul 1996 09:06:33 -0500 (EST) Received: by beryllium.crs.uc.edu (951211.SGI.8.6.12.PATCH1042/940406.SGI.AUTO) for chemistry@www.ccl.net id JAA06854; Mon, 15 Jul 1996 09:06:53 -0400 Date: Mon, 15 Jul 1996 09:06:50 -0400 From: Jeffrey.Nauss@UC.Edu (Jeffrey L. Nauss) Subject: Re: CCL:Book on PERL In-reply-to: tj ODonnell <"CCL:Book on PERL"@UCBEH.SAN.UC.EDU> (Jul 14, 5:31pm) To: chemistry@www.ccl.net Reply-to: Jeffrey.Nauss@UC.EDU Message-id: <9607150906.ZM6852@beryllium.crs.uc.edu> Organization: Dept. Chemistry, University of Cincinnati MIME-version: 1.0 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT References: <199607142231.RAA11828@bert.eecs.uic.edu> On Jul 14, 5:31pm, tj ODonnell wrote: > THE reference book is the camel book, aka, > Programming Perl, by Larry Wall and Randal L. Schwartz, > O'Reilly and Associates, March 1992, US$29.95, CAN$42.95 Yep, I whole-heartedly agree with this one. > Also useful is the llama book, > I forget the exact title, by Randal L. Schwartz... "Learning Perl" by Randal L. Schwartz, O'Reilly, Nov 1993, US$24.95, ISBN 1-56592-042-2. An excellent book. > You may also want a CGI/Perl book. I recommend as a starter "Introduction to CGI/PERL" by Steven E. Brenner and Edwin Aoki. M&T Books, 1996, ISBN # 1-55851-478-3, US$19.95 There are others out I am sure. -- Jeff Nauss *********************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: Jeffrey.Nauss@UC.Edu * * CCCCCCC URL http://www.che.uc.edu/~nauss * *********************************************************************** From glowka@indigo.ch.pwr.wroc.pl Mon Jul 15 11:14:14 1996 Received: from sun1000.pwr.wroc.pl for glowka@indigo.ch.pwr.wroc.pl by www.ccl.net (8.7.5/950822.1) id KAA03399; Mon, 15 Jul 1996 10:57:02 -0400 (EDT) Received: from indigo.ch.pwr.wroc.pl (indigo.ch.pwr.wroc.pl [156.17.2.116]) by sun1000.pwr.wroc.pl (8.6.12/8.6.12) with ESMTP id QAA14412 for <@sun1000.pwr.wroc.pl:chemistry@www.ccl.net>; Mon, 15 Jul 1996 16:56:47 +0200 Received: from indigo.ch.pwr.wroc.pl by indigo.ch.pwr.wroc.pl via SMTP (940816.SGI.8.6.9/940406.SGI) for id QAA11068; Mon, 15 Jul 1996 16:56:08 -0700 Sender: glowka@indigo.ch.pwr.wroc.pl Message-ID: <31EADA92.167E@indigo.ch.pwr.wroc.pl> Date: Mon, 15 Jul 1996 16:56:02 -0700 From: Jacek Glowka Organization: Dept.Chemistry Tech.Univ.Wroclaw Poland X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP20) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Zinc potentials X-URL: http://www.ccl.net/ccl/welcome.html Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello Netters, I have a great problem with zinc potentials in ESFF, AMBER and CVFF forcefields. I must calculate the binding of ligands to receptor structure of zinc-metaloenzyme.I have full structure of active site, there are two zinc cations. I use Insight and its modules Discover and Ludi but they have no any parameters of zinc. I have any correct ideas for calculate potentials for zinc cations. I am biochemistry student not computational chemist so perhaps I don't understand all tricky methods, calculations. Please let me know. If you have any suggestions, comments, references of my problem please contact me. Thank you for all your help. Sincerelly yours, Jacek Jacek Glowka Dept. of Chemistry Tech. Uni. of Wroclaw Poland e-mail: glowka@indigo.ch.pwr.wroc.pl From WILLSD@conrad.appstate.edu Mon Jul 15 11:25:56 1996 Received: from listserv.appstate.edu for WILLSD@conrad.appstate.edu by www.ccl.net (8.7.5/950822.1) id KAA03198; Mon, 15 Jul 1996 10:34:22 -0400 (EDT) Received: from spd.appstate.edu ([152.10.1.23]) by listserv.appstate.edu with ESMTP id <11458-142>; Mon, 15 Jul 1996 10:34:04 -0500 Received: from conrad.appstate.edu by conrad.appstate.edu (PMDF V5.0-6 #8642) id <01I73KDYNKW0A738VE@conrad.appstate.edu> for CHEMISTRY@www.ccl.net; Mon, 15 Jul 1996 10:33:50 -0400 (EDT) Date: Mon, 15 Jul 1996 10:33:49 -0400 (EDT) From: willsd@conrad.appstate.edu Subject: MOPAC for NT Summary To: CHEMISTRY@www.ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT I posted a question about the existence of a version of MOPAC for windows NT several weeks ago. This is the summary of responses to that query. 1: From: Bruce Wilson To: "'willsd@appstate.edu'" Subject: FW: M:mopac for NT? Greetings, neighbor. No, I've not heard of such a port, but all the info I have says it would be a legal one. If you do go through with it, I'll be happy to test it. Bruce E. Wilson Eastman Chemical Company bewilson@eastman.com 2: From: lrbu00@xd88.kodak.com To: willsd@conrad.appstate.edu Subject: Re: CCL:M:mopac for NT? I believe there is an NT version of MOPAC at QCPE... Regards, John -- John M. McKelvey email: mckelvey@Kodak.COM (QCPE has versions that could be ported to NT but does not have an NT specific version in the catalog...) 3: From: jsb2@camsoft.com To: willsd@conrad.appstate.edu Subject: Re: CCL:M:mopac for NT? We've pretty much finished doing this for MOPAC 93, and should be selling the results in another month or two. Because of that, you can infer any sort of bias you feel like and salt this to taste, but I expect you will find this a decidedly *non*-trivial task. Additionally, there is a real question about whether the results you would get from MOPAC 7 (or especially MOPAC 6) are worth any sort of time investment. You might want to look at the MOPAC home page: http://iti2.net/jstewart/ for lots more information on this subject, from the one man who knows best. Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com 4: From: seow@unixg.ubc.ca To: willsd@conrad.appstate.edu Subject: Re: CCL:M:mopac for NT? I have yet to find out what is the ftp site of ccl. Is there a port for MKlinux or powerMac. Thank very much Kah Tong, Seow West East Centre for Microbial Diversity University of British Columbia Vancouver, Canada (I do not know of linux or powermac versions, but the ftp site of ccl should be listed at the end of this message as it is appended automatically by J. Labanowski's wonderful program....) 5: From: toukie@zui.unizh.ch To: willsd@conrad.appstate.edu Subject: Re: CCL:M:mopac for NT? Dear Prof. Dr. Williams; I can't comment upon MOPAC for Windows NT because I have no access to any machines with this OS. However, I would like to suggest that if you are indeed contemplating porting MOPAC 7 (with all of the corrections later promulgated by Dr. Stewart), perhaps you might also consider porting it to either DOS and/or Windows 3.x/Windows '95 as well. I know of some people, myself included, who need to use this programme, especially for the ESP and COSMO modules, but who only have access to Pentiums. There _does_ exist a MOPAC 7 port to DOS (see the software in the CCL archives), but it has too many, errr, "porting bugs" as to render it unuseful. I have spoken with the man who did the porting, actual- ly a rather gifted graduate student, but he said that he no longer has the time to go back and repair these bugs. Hope to hear from you again soon. Regards, S. Shapiro Zuerich toukie@zui.unizh.ch (The DOS version of mopac 6 in the ccl archives does not run under NT, as it uses a dos memory extender that NT interprets as a security violation. A version of mopac 6 for NT and windows 95 does exist, see below...) 6: From: Andrey Khavryutchenko To: willsd@conrad.appstate.edu Subject: Re: CCL:M:mopac for NT? I've ported once MOPAC 6.0 to WinNT 3.5 using Microsoft Fortran Powerstation 1.0. I have no files now, but porting is rather straighforward. Main differences are the different time and, to some extent, environment handling under NT and U*x. The thing that requires most changes is the shell script 'mopac'. Regards legality of port - it's legal since it is the collaborative effort much like most of GNU software. (This is the compiler that I have and I attempted a compile of the code for mopac 6 (from the ccl archives) using this compiler. There were a lot of problems related to this code's use of fortran unit 6 and 5 for scratch files, and the use of rewind statements on these files. A port of this code was clearly doable, but was annoying.... See below for more) 7: From: vicpaul@ibm.net To: willsd@conrad.appstate.edu Subject: Re: CCL:M:mopac for NT? I'm not aware of a version for NT, but there is a version for OS/2. This may help in your conversion. ---------------------------------------------------------------------------- V. Paul Gregory, Ph.D. paul@simulate.chem.vt.edu vicpaul@ibm.net 8: From: "Victor M. Rosas Garcia" To: willsd@conrad.appstate.edu Subject: Re: CCL:M:mopac for NT? My only suggestion is that if you want to port Mopac 7, you may want to divide your project in two parts: first, getting the solvation models to work *correctly* in Mopac 7 (the code is there, but a message always appears saying that the program shouldn't be used for production runs) and, second, the actual porting. I think it would be greatly appreciated by the scientific community if someone took the time to optimize the solvation models in Mopac 7. AFAIK, the code in Mopac is very clean and the porting itself shouldn't take too long. I haven't heard from anyone else porting Mopac to NT in the past. Just a suggestion. Victor -- ----------------------------------------------------------------------- Victor M. Rosas Garcia * "How can we contrive to be rosas@irisdav.chem.vt.edu * at once astonished at the Virginia Tech doesn't necessarily share * world and yet at home in it?" the opinions you just read. * G. K. Chesterton ----------------------------------------------------------------------- (My motivation for this thread was to use a new NT machine was to do partial struture refinements and such before submitting jobs to big programs gaussian94, dgauss, dmol... on a cray. Since I have yet to do much with solvation models, I did not follow this valuable suggestion.) 9: From: Victor Lobanov To: willsd@conrad.appstate.edu Subject: Re: CCL:M:mopac for NT? Steve, In case you haven't found MOPAC for NT yet, I have compiled MOPAC 6.0 for Windows 95. I believe it will run on NT without any problems. You can download it from http://ufark12.chem.ufl.edu/victor/mopac.htm Regards, Victor Lobanov (Victor's site has executables and code. The executables should work for both NT and win95. The code (from and SGI version of mopac 6, I think) does not have the scratch file / rewind problem mentioned above. The code compiled under MS fortran powerstation 4 for NT, and runs just fine; It reproduced all of the important test results in the ccl mopac 6 package, except for some problems related to reading density files. These problems may in fact be due only to how I ran the test jobs. Thanks Victor, this was just what I was looking for....) So, there was some interest in mopac for NT, and such a thing does exist. Steve Williams From fgonzale@lauca.usach.cl Mon Jul 15 12:14:14 1996 Received: from ralun.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.7.5/950822.1) id LAA03697; Mon, 15 Jul 1996 11:36:33 -0400 (EDT) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by ralun.usach.cl (8.6.11/8.6.9) with ESMTP id MAA11929 for ; Wed, 15 Jul 1992 12:40:17 -0500 Received: (from fgonzale@localhost) by lauca.usach.cl (8.6.12/8.6.12) id LAA25025 for chemistry@www.ccl.net; Mon, 15 Jul 1996 11:40:24 -0400 From: Fdo Danilo Gonzalez Nilo Message-Id: <199607151540.LAA25025@lauca.usach.cl> Subject: Atomic Force Microscopy!!??? To: chemistry@www.ccl.net Date: Mon, 15 Jul 96 11:40:24 AST Hi All... I need some information about:SCANNING PROBE MICROSCOPY especialy: ATOMIC FORCE MICROSCOPY AND LATERAL FORCE MICROSCOPY applied in monolayers and mixed-monolayers. In this time I am working in dominious and microdominious observed in monolayers and bilayers, and liposomes. I will agree to reciev information or references about near field microscopy in this sistems. THANKS A LOT!!!!!! I will summarise the comments and references... ALEX\\\\ -- ************************************************************************* Alexis Aspee Lamas. Universidad de Santiago de Chile Facultad de Quimica y Biologia Casilla 307, Santiago-2, Chile fono: 681 2575 E-mail : aaspee@lauca.usach.cl fax : (562) 681 2108 *************************************************************************x From Jeffrey.Nauss@UC.EDU Mon Jul 15 17:14:15 1996 Received: from jazz.san.uc.edu for Jeffrey.Nauss@UC.EDU by www.ccl.net (8.7.5/950822.1) id QAA05203; Mon, 15 Jul 1996 16:23:31 -0400 (EDT) Received: from beryllium.crs.uc.edu by UCBEH.SAN.UC.EDU (PMDF V5.0-7 #15949) id <01I73WEIQHDGFULWJO@UCBEH.SAN.UC.EDU>; Mon, 15 Jul 1996 16:22:02 -0500 (EST) Received: from beryllium.crs.uc.edu by beryllium.crs.uc.edu via SMTP (951211.SGI.8.6.12.PATCH1042/940406.SGI.AUTO) id QAA08767; Mon, 15 Jul 1996 16:17:13 -0400 Date: Mon, 15 Jul 1996 16:17:09 -0400 From: "Jeffrey L. Nauss" Subject: Order Parameters from a Molecular Dynamics Simulation Sender: nauss@UC.EDU Cc: chemistry@www.ccl.net, DIBUG@sunsite.icm.edu.pl Message-id: <31EAA745.15FB@UC.Edu> Organization: Dept. Chem., University of Cincinnati MIME-version: 1.0 X-Mailer: Mozilla 3.0b5a (X11; I; IRIX 5.3 IP22) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Newsgroups: bionet.molec-model,bionet.structural-nmr >From under the heading of "before we reinvent the wheel:" We want to calculate NMR order paramters for C(alpha)-H spin pairs from a molecular dynamics simulation. For these simulation, we will be using Discover 2.97. Is anyone willing to share a BCL script, FORTRAN program, or a C/C++ program to perform the analysis and calculation? At the moment we are considering using the methods found in the journal articles: Palmer and Case, JACS 114, 9059 (1992) and Friedrichs et al. JACS 117, 10855 (1995). Any suggestions and/or comments will be apprecitated. -- Jeff Nauss *********************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: Jeffrey.Nauss@UC.Edu * * CCCCCCC URL http://www.che.uc.edu/~nauss * *********************************************************************** From welch@arris.com Mon Jul 15 17:59:03 1996 Received: from oyster.arris.com for welch@arris.com by www.ccl.net (8.7.5/950822.1) id QAA05308; Mon, 15 Jul 1996 16:44:11 -0400 (EDT) Received: from pinch.arris.com by oyster.arris.com (4.1/SMI-4.0) id AA16145; Mon, 15 Jul 96 13:43:36 PDT Received: by pinch.arris.com (940816.SGI.8.6.9/930416.SGI.AUTO) id NAA21303; Mon, 15 Jul 1996 13:43:35 -0700 Date: Mon, 15 Jul 1996 13:43:35 -0700 From: welch@arris.com (William Welch) Message-Id: <199607152043.NAA21303@pinch.arris.com> To: chemistry@www.ccl.net Subject: Call for abstracts, PSB session on molecular docking **************************Call for Abstracts***************************** Molecular Docking: Lead Discovery and Optimization Pacific Symposium on Biocomputing (http://cgl.ucsf.edu/psb) Ritz-Carlton Kapalua, Maui, Hawaii January 6-9, 1997 CoChairs: Dr. Ajay N. Jain and Dr. Will Welch Arris Pharmaceutical Corporation The Pacific Symposium on Biocomputing (PSB-97) is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. We are currently soliciting abstracts for a poster session that will focus on computational techniques for molecular docking applied toward lead discovery and optimization. The rapidly increasing availability of structural information for biologically relevant enzymes and receptors has put molecular docking techniques on the critical path for modern drug discovery. The session is intended to cover both algorithmic aspects of docking and application of docking techniques to drug targets. Particular emphasis in the algorithmic area will be on methods for flexible docking, novel scoring functions, and on methods for protein analysis and characterization. Emphasis in the application areas will be on real-world use of docking techniques and assessment of their value as lead discovery and optimization tools. Contributions which introduce or illustrate novel computational methods and which present contemporary applications are equally encouraged. INSTRUCTIONS FOR SUBMISSIONS The Molecular Docking session will be a poster session with an opportunity for semi-structured discussion. We request submission of abstracts of up to two pages adhering to the guidelines set forth on the PSB web pages, which will be distributed at the meeting separately >from the archival proceedings. Important dates ------------------------------------------------------------------------ August 15, 1996 1-2 page abstract due August 31, 1996 Notification of accepted abstracts Submissions to this session or questions may be sent either electronically (preferred) or by standard mail to: Dr. Ajay N. Jain OR Dr. Will Welch Arris Pharmaceutical Corporation 385 Oyster Point Blvd., Suite 3 South San Francisco, CA 94080 jain@arris.com, welch@arris.com Tel (415) 829-1016 (Jain), x1014 (Welch) Fax (415) 829-1001 For more information on the Pacific Symposium on Biocomputing, please see our web site at http://cgl.ucsf.edu/psb or contact: Ms. Sharon Surles PSB Coordinator Interactive Simulations, Inc. 5330 Carroll Canyon Road, Suite 203 San Diego, CA 92121 psb@intsim.com Phone: +1 (619) 658-9782 FAX: +1 (619) 658-9463 ****************************************************************************** From Steve.Bowlus@sandoz.com Mon Jul 15 19:14:16 1996 Received: from gatekeeper.sandoz.att.nl for Steve.Bowlus@sandoz.com by www.ccl.net (8.7.5/950822.1) id TAA06208; Mon, 15 Jul 1996 19:05:38 -0400 (EDT) From: Received: by gatekeeper.sandoz.att.nl; id AA21161; Tue, 16 Jul 1996 01:04:50 +0200 X400-Originator: Steve.Bowlus@sandoz.com X400-Recipients: CHEMISTRY@www.ccl.net X400-Mts-Identifier: [/PRMD=SANDOZ/ADMD=400NET/C=CH/;0034700002027510000002] X400-Content-Type: P2-1988 (22) Message-Id: <0034700002027510000002*@MHS> To: Subject: UV-Vis Spectral Simulation Date: Tue, 16 Jul 1996 01:06:45 +0200 An associate has asked me to find out what software may be available for simulation or computation of UV-visible spectra, given only a structure. He is interested in calculating absorption maxima (transition frequencies), extinction coefficients, and (if possible) envelope shapes. >From Zerner's discussion of INDO/S in Volume 2 of "Reviews in Computational Chemistry," most, if not all, of this can be calculated at the semi-empirical level. Has this capability been included in a reasonably easy-to-use package which would require minimal post-processing to obtain results interpretable by us computationally challenged types? I will summarize useful replies if there is interest. sb =========================================================================== Stephen B. Bowlus, Ph.D. Computer-Aided Molecular Design Research Division e-mail: bowlus@sandoz.com Sandoz Agro, Inc. Phone: + 1 415 354 3904 975 California Ave. Fax: + 1 415 857 1125 Palo Alto, CA 94304 ===========================================================================