From chtdjs@lv.levels.unisa.edu.au Wed Feb 14 00:30:59 1996 Received: from Roll.Levels.UniSA.Edu.Au for chtdjs@lv.levels.unisa.edu.au by www.ccl.net (8.6.10/950822.1) id AAA05762; Wed, 14 Feb 1996 00:23:19 -0500 Received: from IW19-12079.Levels.UniSA.Edu.Au ("port 1611"@IW19-12079.Levels.UniSA.Edu.Au) by Levels.UniSA.Edu.Au (PMDF V5.0-4 #9510) id <01I17HU6RESM9PLSOO@Levels.UniSA.Edu.Au> for chemistry@www.ccl.net; Wed, 14 Feb 1996 15:13:27 +0930 Date: Wed, 14 Feb 1996 15:13:27 +0930 Date-warning: Date header was inserted by Levels.UniSA.Edu.Au From: chtdjs@lv.levels.unisa.edu.au (Darren Simpson) Subject: CRYSTAL and EMBED X-Sender: chtdjs@lv.levels.unisa.edu.au To: chemistry@www.ccl.net Message-id: <01I17HU6SHDK9PLSOO@Levels.UniSA.Edu.Au> MIME-version: 1.0 X-Mailer: Windows Eudora Version 1.4.3b4 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Hi fellow CCLers, I am looking for any information (source, cost, books etc.) on the codes CRYSTAL or CRYSTAL 92 and EMBED devised by Pisani, Dovesi and coworkers. There doesn't appear to anything on these programs on the www unless of course I've been looking in the wrong place. Any information on this topic would certainly be appreciated. Thanks in advance, Darren Darren Simpson University of South Australia The Levels, SA 5095 Australia From avital@yfaat.ch.huji.ac.il Wed Feb 14 05:43:15 1996 Received: from batata.fh.huji.ac.il for avital@yfaat.ch.huji.ac.il by www.ccl.net (8.6.10/950822.1) id FAA07811; Wed, 14 Feb 1996 05:28:57 -0500 Received: from yfaat.ch.huji.ac.il by batata.fh.huji.ac.il via SMTP (950215.SGI.8.6.10/930416.SGI.AUTO) for id MAA13298; Wed, 14 Feb 1996 12:29:45 +0200 Received: by yfaat.ch.huji.ac.il (AIX 3.2/UCB 5.64/4.03) id AA32537; Wed, 14 Feb 1996 12:21:47 +0200 Date: Wed, 14 Feb 1996 12:21:47 +0200 From: avital@yfaat.ch.huji.ac.il (Avital Shurki) Message-Id: <9602141021.AA32537@yfaat.ch.huji.ac.il> To: chemistry@www.ccl.net Subject: Mulliken Population analysis Dear Sir, I am trying to understand how is the Mulliken population analysis done in VB calculations. I need all the analysis including all the equetions from the wave function until the charges. I know how to do it when only one configuration is involved, so what I need to know is how it is done when there are more then one configuration. Any kind of help would be happily excepted thanks, Avital Shurki. E-mail: avital@yfaat.ch.huji.ac.il From li@pink.incm.u-nancy.fr Wed Feb 14 05:54:07 1996 Received: from brown.incm.u-nancy.fr for li@pink.incm.u-nancy.fr by www.ccl.net (8.6.10/950822.1) id FAA07817; Wed, 14 Feb 1996 05:30:57 -0500 Received: from pink.incm.u-nancy.fr by brown.incm.u-nancy.fr via ESMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for <@brown.incm.u-nancy.fr:chemistry@www.ccl.net> id LAA16879; Wed, 14 Feb 1996 11:30:11 +0100 Received: by pink.incm.u-nancy.fr (940816.SGI.8.6.9/930416.SGI.AUTO) id LAA08374; Wed, 14 Feb 1996 11:32:38 GMT Date: Wed, 14 Feb 1996 11:32:26 +0000 (WET) From: G-S LI To: Computational Chemistry Subject: experimental data for 4-(5-)methylimdazole In-Reply-To: <199602122229.RAA09057@krakow.ccl.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I am now studying on 4-(or 5-)methylimdazole and its protonated compound with theoretical methods. Unfortunately, it is not so easy for me to find their very basic experimental data. Does anybody out there kindly provide some references or hints concerning their geometries, atomic charges and dipole moments in the gas phase as well as in the sovlent ? Any other data related to them are also highly appreciated. By the way, I have consulted the book "Comprehensive Heterocyclic Chemistry (1984) edited by Katritzky and Rees but got disappointed. Many thanks in advance. G.S.Li email: li@pink.incm.u-nancy.fr From jlye@tx.ncsu.edu Wed Feb 14 09:43:18 1996 Received: from sparc4.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.6.10/950822.1) id JAA09936; Wed, 14 Feb 1996 09:35:25 -0500 Received: from hamby.tx.ncsu.edu by sparc4.tx.ncsu.edu (8.6.9/ES17aug94) id JAA25865; Wed, 14 Feb 1996 09:35:22 -0500 Received: by hamby.tx.ncsu.edu (5.65b/SAM 12-13-90 16:56:22) id AA06103; Wed, 14 Feb 96 09:35:21 -0500 Date: Wed, 14 Feb 96 09:35:21 -0500 Posted-Date: Wed, 14 Feb 96 09:35:21 -0500 Message-Id: <9602141435.AA06103@hamby.tx.ncsu.edu> To: chemistry@www.ccl.net Cc: jlye@tx.ncsu.edu From: jlye@tx.ncsu.edu (Jason Lye) Subject: MOPAC C.I. X-Mailer: Cem X11/Mailer Version 9.2mgm (Wed Jan 5 12:38:09 EST 1994) Content-Type: text Content-Length: 1680 Dear netters, I am in the process of investigating the excited states of aromatic (dye) molecules and I am using MOPAC for these studies. As there are many low-lying excited electronic configurations, I use the C.I.= keyword, and the appropriate ROOT= value, as well as specifing the mulitplicity. Quite often, MOPAC will exit with the error message, "Degenerate Energy levels detected in MECI... MOPAC quits." I have summarised responses which give explainations for this problem in the past. Basically, if there are degenerate configurations for an excited system, then either all or none of these must be included in the C.I. calculation. This can be achieved by using a higher or lower C.I. value to include or exclude all of the set of degenerate configurations. There is a more sensitive approach, which involves the use of the keyword OPEN My question is simply How do I use this keyword. Could somebody please give an example of how I could use this keyword to exclude or include all of the degerate configurations in a C.I. calculation (eg C.I.=5) As always, I will summarize. Jason _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "If we did'nt have any bones, North Carolina State University, | we would have to live in a bucket." Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ From marcus@orichalc.acsu.buffalo.edu Wed Feb 14 09:58:19 1996 Received: from orichalc.acsu.buffalo.edu for marcus@orichalc.acsu.buffalo.edu by www.ccl.net (8.6.10/950822.1) id JAA10005; Wed, 14 Feb 1996 09:44:53 -0500 Received: (from marcus@localhost) by orichalc.acsu.buffalo.edu (8.7.1/8.7.1) id JAA03200 for chemistry@www.ccl.net; Wed, 14 Feb 1996 09:44:51 -0500 (EST) From: Emil Marcus Message-Id: <199602141444.JAA03200@orichalc.acsu.buffalo.edu> Subject: logP To: chemistry@www.ccl.net Date: Wed, 14 Feb 1996 09:44:51 -0500 (EST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit && Please tell me about programs does permit the calculation of the && partition coefficients octanol-water (logP) ? ACD LogP for MS-Windows ACD / Labs Advanced Chemistry Development Inc. Toronto, Canada Tel: +1.800.304-3988 +1.416.368-3435 Fax: +1.416.368-5596 -- Emil Marcus Univ at Buffalo / Roswell Inst Biphysics Dept marcus@acsu.buffalo.edu From nauss@ucmod2.che.uc.edu Wed Feb 14 10:13:19 1996 Received: from ucmod2.che.uc.edu for nauss@ucmod2.che.uc.edu by www.ccl.net (8.6.10/950822.1) id KAA10262; Wed, 14 Feb 1996 10:02:33 -0500 Received: by ucmod2.che.uc.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id KAA12308; Wed, 14 Feb 1996 10:08:57 -0500 From: nauss@ucmod2.che.uc.edu (Jeffrey L. Nauss) Message-Id: <9602141008.ZM12306@ucmod2.che.uc.edu> Date: Wed, 14 Feb 1996 10:08:44 -0500 Reply-To: Jeffrey.Nauss@UC.Edu Organization: Dept. Chemistry, University of Cincinnati X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net, DIBUG@COMP.BIOZ.UNIBAS.CH Subject: CFF91 Forcefield for Carbohydrates? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii In the tutorial for InsightII (the Biosym 95.0 release), there is an example of building a carbohydrate. The resulting structure was minimized using the CFF91 forcefield. Is anyone aware of CFF91 being parameterized for carbohydrates? Is there a literature or WWW reference for these possibly new parameters? Thanks... -- 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 rafaelc@servidor.unam.mx Wed Feb 14 11:43:20 1996 Received: from servidor.dgsca.unam.mx for rafaelc@servidor.unam.mx by www.ccl.net (8.6.10/950822.1) id LAA11427; Wed, 14 Feb 1996 11:34:33 -0500 Received: by servidor.dgsca.unam.mx (5.0/SMI-SVR4) id AA16399; Wed, 14 Feb 1996 10:34:11 +0600 Date: Wed, 14 Feb 1996 10:34:04 -0600 (CST) From: Castillo Bocanegra Rafael-FQ To: G-S LI Cc: Computational Chemistry Subject: Re: CCL:experimental data for 4-(5-)methylimdazole In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII content-length: 1793 Hi : I am currently working with imidazoles, not exactly metylimidazoles but, I would like to know what references have you already seen (all of them) may be I could help you with other books and articles. I would like to know too if you work only with theory and/or lab. My e-mail is : rafaelc@servidor.unam.mx Carlos A. Velazquez Martinez Facultad de quimica, division de estudios de posgrado Universidad Nacional Autonoma de Mexico On Wed, 14 Feb 1996, G-S LI wrote: > Dear Netters, > > I am now studying on 4-(or 5-)methylimdazole and its protonated > compound with theoretical methods. Unfortunately, it is not so easy for > me to find their very basic experimental data. > Does anybody out there kindly provide some references or hints > concerning their geometries, atomic charges and dipole moments in the gas > phase as well as in the sovlent ? Any other data related to them are > also highly appreciated. > By the way, I have consulted the book "Comprehensive Heterocyclic > Chemistry (1984) edited by Katritzky and Rees but got disappointed. > Many thanks in advance. > > G.S.Li > email: li@pink.incm.u-nancy.fr > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: li@pink.incm.u-nancy.fr > -- Original Sender From: Address: li@pink.incm.u-nancy.fr > 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 > > From aholder@cctr.umkc.edu Wed Feb 14 11:52:30 1996 Received: from axp1.umkc.edu for aholder@cctr.umkc.edu by www.ccl.net (8.6.10/950822.1) id LAA11502; Wed, 14 Feb 1996 11:42:15 -0500 Received: from andy.chem.umkc.edu (holder.chem.umkc.edu) by axp1.umkc.edu (MX V4.1 AXP) with SMTP; Wed, 14 Feb 1996 10:41:42 CST X-Mailer: InterCon TCP/Connect II 2.3.1 MIME-Version: 1.0 Message-ID: <9602141041.AA39746@andy.chem.umkc.edu> Date: Wed, 14 Feb 1996 10:41:39 -0500 From: "Andy Holder" To: chemistry@www.ccl.net Subject: Symposium schedule Content-Type: Text/Plain; charset=US-ASCII Content-Disposition: Inline Dear Colleagues, Arrangements have been completed for the symposium "Semiempirical Methods: Do They Have a Future?" to be held at the national ACS meeting in New Orleans on March 27, 28. The speakers and schedule is listed below. I look forward to seeing may of you there to hear the work of this excellent slate of speakers. Please let me know if there any further questions I can help you with. Regards, Andy Holder -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- UUUU UUU MMM MMKK KKKK CCCC | ANDREW J. HOLDER UU U MM MMK K CC CC | Assoc. Prof. of Comp./Org. Chemistry UU U MMM M MK KK CCC | Dept. of Chemistry UU U M MM MK KK CC CC | University of Missouri-Kansas City UUUUU MMM M MMKK KK CCCC | Kansas City, MO 64110 KK | aholder@cctr.umkc.edu K | (816) 235-2293, FAX (816) 235-5502 -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Session 1 (Wednesday Morning 3/27) 8:30 Opening Remarks 8:35 1. Robert Pearlman (U. Texas at Austin) 9:05 2. George Famini (US Army) 9:35 3. Charles H. Reynolds (Rohm & Haas) 10:05 4. William Welsh (U. of Missouri-St. Louis) 10:35 Break 10:50 5. Kerwin Dobbs (DuPont) 11:20 6. Donald Truhlar (U. of Minnesota) 11:50 7. Donald B. Boyd (Indiana U. - Purdue U. at Indianapolis) Session 2 (Wednesday Afternoon 3/27) 1:30 Opening Remarks 1:35 8. Michael Zerner (U. of Florida) 2:05 9. David Danovich (Hebrew U. of Jerusalem) 2:35 10. George Ford (Southern Methodist U.) 3:05 Break 3:20 11. Christopher Cramer (U. of Minnesota) 3:50 12. Todd Yeates (US Air Force) 4:20 13. James J.P. Stewart (Stewart Comput. Chem.) Session 3 (Thursday Morning 3/28) 8:30 Opening Remarks 8:35 14. Yvonne Martin (Abbott Laboratories) 9:05 15. Joe Dannenberg (CUNY-Hunter College) 9:35 16. Eamonn Healy (St. Edwards U.) 10:05 17. George Purvis (CAChe Scientific / Oxford Molecular) 10:35 Break 10:50 18. Daniel Liotard (U. or Bordeaux) 11:20 19. Mati Karelson (U. of Tartu) 11:50 20. Gilles Klopman (Case Western Reserve U.) Session 4 (Thursday Afternoon 3/28) 1:30 Opening Remarks 1:35 21. Paul Bash (Argonne National Laboratory) 1:55 22. Amy Roos (Northwestern U.) 2:15 23. William Parkinson (Southeastern Louisiana U.) 2:35 24. Patricia Plummer (U. of Missouri-Columbia) 2:55 Break 3:10 25. Douglas A. Smith (DAS Group Inc.) 3:30 26. Charles H. Martin (U. of Illinois at Urbana-Champaign) 3:50 27. Paul Lyne (Harvard U.) From Robert.Franke@rz.ruhr-uni-bochum.de Wed Feb 14 12:58:24 1996 Received: from sun529.rz.ruhr-uni-bochum.de for Robert.Franke@rz.ruhr-uni-bochum.de by www.ccl.net (8.6.10/950822.1) id MAA12313; Wed, 14 Feb 1996 12:56:21 -0500 Received: from rubc.rz.ruhr-uni-bochum.de by sun529.rz.ruhr-uni-bochum.de; Wed, 14 Feb 96 18:56:13 +0100 Received: (from frankrbm@localhost) by rubc.rz.ruhr-uni-bochum.de (8.7.1/8.7.1) id SAA36464; Wed, 14 Feb 1996 18:56:13 +0100 Date: Wed, 14 Feb 1996 18:56:13 +0100 (MET) From: Robert Franke To: ccl Subject: qcpe Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII dear participants, can anyone give me the internet adress of QCPE? thank you Robert Franke /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ /\ /\ /\ Robert Franke /\ /\ Fakultaet fuer Chemie /\ /\ Lehrstuhl fuer Theoretische Chemie /\ /\ Ruhr-Universitaet Bochum /\ /\ D-44780 Bochum /\ /\ Phone: 049-234-7006751 or /\ /\ 049-234-7005294 /\ /\ Fax: 049-234-7094109 /\ /\ email: Robert.Franke@rz.ruhr-uni-bochum.de /\ /\ /\ /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ From owner-chemistry@ccl.net Wed Feb 14 13:13:23 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA12528; Wed, 14 Feb 1996 13:12:02 -0500 Received: from saturn.kent.edu for raeker@saturn.kent.edu by bedrock.ccl.net (8.7.1/950822.1) id NAA21984; Wed, 14 Feb 1996 13:12:00 -0500 (EST) Received: by saturn.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA17703; Wed, 14 Feb 1996 13:12:48 -0500 Date: Wed, 14 Feb 1996 13:12:48 -0500 (EST) From: "Todd J. Raeker" To: CCL Subject: CCL: Molecular Mechanics Evaluation Articles Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, I am looking for a few good papers than evaluate a number of MM force fields in comparision to experimental data. What I am looking for is how well MM does to molecules that were not used in the fitting process for all the parameters. Any points will be greatly appreciated. I will summarize all replies. Regards. Todd Dr. Todd J. Raeker | Department of Chemistry Theoretical Chemistry Group | Kent State University raeker@saturn.kent.edu | Kent, OH 44242-0001 Phone (216)-672-2986 | From ejfernandez@ucdavis.edu Wed Feb 14 13:58:21 1996 Received: from dale.ucdavis.edu for ejfernandez@ucdavis.edu by www.ccl.net (8.6.10/950822.1) id NAA12878; Wed, 14 Feb 1996 13:53:30 -0500 Received: by dale.ucdavis.edu (8.7.3/UCD3.4.3) id KAA28939; Wed, 14 Feb 1996 10:52:41 -0800 (PST) Date: Wed, 14 Feb 1996 10:52:40 -0800 (PST) From: Elias Fernandez X-Sender: szeliasf@dale.ucdavis.edu To: DIBUG@comp.bioz.unibas.ch cc: chemistry@www.ccl.net, DIBUG@comp.bioz.unibas.ch Subject: stereoscopic glasses In-Reply-To: <9602141008.ZM12306@ucmod2.che.uc.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anyone know where the stereoscopic vision glasses may be obtained? The ones that are used to observe stereoscopic molecular figures. I was looking to purchase the cheaper plastic/cardboard ones. Elias =============================================================================== Elias J. Fernandez | University of California | ## ## "It's not just an adventure; Section of Molecular and | (@ (@ it's a job!" Cellular Biology | \ Davis, CA 95616 | ##### | Tel. No. : (916)-752-3356 | ~\_====+ Fax No. : (916)-752-3085 e-mail : ejfernandez@ucdavis.edu ============================================================================== From DPERNICH@DOWELANCO.COM Wed Feb 14 15:58:23 1996 Received: from ELINET1.DOWELANCO.COM for DPERNICH@DOWELANCO.COM by www.ccl.net (8.6.10/950822.1) id PAA14307; Wed, 14 Feb 1996 15:56:41 -0500 From: Date: Wed, 14 Feb 1996 15:56:14 -0500 (EST) To: chemistry@www.ccl.net Message-Id: <960214155614.960@DOWELANCO.COM> Subject: xray resolution vs. inhib. design Distinguished scientists, I am trying to acquire some data on what atomic resolution is required of an x-ray crystal structure of an enzyme or enzyme-receptor complex, in order to successfully undertake a structure-based inhibitor design project. Has anyone seen (or actually written) an article mentioning what resolution requirements on the protein structure exist for various design approaches? For example, an iterative design-crystallization-design scheme, de novo inhibitor design, qualitative guidance for inhibitor optimization, or at what resolution is the structure pretty useless? I am hoping someone may have written this, perhaps as an off-hand remark based on their experiences in the field. If someone has completed an in-depth study on exactly this topic, well, that would be great, but I've never seen this type of data. I have heard rules of thumb thrown around, and I was wondering if these were documented anywhere. Thanks for your help. Dan Pernich dpernich@dowelanco.com DowElanco Indianapolis, IN 46268 (317) 337-3084 From polowin@hyper.hyper.com Tue Feb 13 14:55:41 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.6.10/950822.1) id OAA01634; Tue, 13 Feb 1996 14:55:38 -0500 Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id PAA29094; Tue, 13 Feb 1996 15:06:14 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@www.ccl.net id AA13645; Tue, 13 Feb 96 15:06:10 -0500 Date: Tue, 13 Feb 96 15:06:10 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9602132006.AA13645@hyper.hyper.com> To: Jauoad El Bahraoui , chemistry@www.ccl.net Subject: Re: CCL:logP Status: RO Content-Length: 915 > Date: Mon, 12 Feb 1996 14:55:44 +0000 (WET) > From: Jauoad El Bahraoui > > Please tell me about programs does permit the calculation of the > partition coefficients octanol-water (logP) ? Our ChemPlus software, working in conjunction with HyperChem, can do these calculations. It uses the methods of Ghose, Pritchett and Crippen [_J. Comp. Chem._ *9*, 80 (1988)] and Ghose _et al._ [_J. Chem. Inf. Comput. Sci._ *29*, 163 (1989)]. I can send more information about our products on request, or see our WWW page, http://www.hyper.com . Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From owner-chemistry@ccl.net Wed Feb 14 16:20:39 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id QAA14605; Wed, 14 Feb 1996 16:20:38 -0500 Received: from swan.wcc.wesleyan.edu for ravishan@wesleyan.edu by bedrock.ccl.net (8.7.1/950822.1) id QAA03884; Wed, 14 Feb 1996 16:20:35 -0500 (EST) Received: from ravishan.its.wesleyan.edu by swan.wcc.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA21840; Wed, 14 Feb 1996 16:28:00 -0500 Message-Id: <2.2.32.19960214212021.02e0215c@swan.wcc.wesleyan.edu> X-Sender: ravishan@swan.wcc.wesleyan.edu X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 14 Feb 1996 16:20:21 -0500 To: chemistry@ccl.net From: "G. Ravishanker" Subject: Pipes in Fortran Status: RO Content-Length: 888 Hi All I would like to use pipes in Fortran. Basically, in my C programs, I open a pipe using popen and it returns a file handle, with which I can do whatever I do with a file, such as writing a sequence of commands one after the other. I want to do the same thing in fortran. popen works for a single command, but I do not know how to access it after that. If I do iunit = popen ("/usr/local/bin/wg ") !open wg program write (iunit,*)'Graph' ! I want to ask wg to draw a graph iunit is always zero and the subsequent write has no meaning. However, main () { FILE *iunit; iunit = popen("/usr/local/bin/wg", "w"); fprintf(iunit,"Graph\n"); fprintf(iunit,"Curve 1 2\n"); fprintf(iunit,"Table\n"); ...... fclose(iunit); } works fine. Any help is appreciated. Ravi From owner-chemistry@ccl.net Tue Feb 13 15:34:29 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id PAA02090; Tue, 13 Feb 1996 15:34:28 -0500 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id PAA23009; Tue, 13 Feb 1996 15:31:11 -0500 (EST) Received: from judy.ic.ac.uk by punch.ic.ac.uk with SMTP (PP); Tue, 13 Feb 1996 19:25:38 +0000 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.3/8.7.3) with SMTP id TAA11230 for ; Tue, 13 Feb 1996 19:25:09 GMT Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id TAA15054; Tue, 13 Feb 1996 19:25:08 GMT Date: Tue, 13 Feb 1996 19:25:08 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa, Henry) Subject: ECHET96 Status: RO Content-Length: 4500 ECHET96: Electronic Conference on Heterocyclic Chemistry. An Electronic conference for discussing Heterocyclic Chemistry will be held from 24 June - 22 July 1996, Both the World-Wide Web and electronic mail will serve as delivery mechanisms. The meeting is a joint collaboration between the International Society for Heterocyclic Chemistry and the Royal Society of Chemistry Perkin Division Heterocyclic Group. The latter two groups normally organize an international conference every two years. In 1996, it was decided to sponsor an electronic conference in the alternate year between face-to-face meetings, following the success of the ECTOC (Electronic Trends in Organic Chemistry) conference last June. We suspect you will find this format both chemically compelling and surprisingly easy to use. Perhaps, collaborations that result from participating in ECHET96 can be followed up at the face-to-face 1997 meeting! With the exception that reported work is expected to have some relationship to heterocyclic chemistry, no limitations are placed on the scientific content of accepted papers. For example, we anticipate contributions from synthesis, combinatorial and medicinal chemistries, organometallics, spectroscopy, structure elucidation, computational chemistry and combinations of these topics. In a continuation of the ECTOC spirit, a "best-poster" prize will be awarded. Please encourage graduate students and all co-workers to contribute to this conference in order to make it a success we can build on. Keynote Plenary Contributions will include work from the following Research Groups: 1. Clayton Heathcock (Berkeley) 2. Philip Magnus (Texas at Austin) 3. Ken Houk (UCLA) 4. Victor Snieckus (Guelph-Waterloo) 5. Hisashi Yamamoto (Tohoku) 6. Eiichi Nakamura (Tokyo) 7. Daniel Comins (North Carolina) 8. Laurence Harwood (Reading) 9. Donald Craig (Imperial College) 10. Reinhard Neier (Neuchatel) 11. James Coxon (Canterbury, NZ) ECHET96 will continue the innovative style introduced with ECTOC-1 in offering a low cost and near-instant mechanism for discussing chemistry, with features such as full color structure diagrams, "clickable" or editable reaction schemes, rotatable 3D molecular images, index searches of conference proceedings, contributed discussions by participants, a conference "molecular hyperglossary", up to date access statistics for articles, photographs submitted by participants and a prize for the "best poster". We are inviting you to consider contributing an article or poster to this event. The deadline for submitting an abstract is April 26th. Further details can be obtained using any of the following procedures; 1. Connecting to the following World-Wide Web location; http://www.ch.ic.ac.uk/ectoc/echet96/ We hope to have an American mirror up shortly 2. Sending an electronic mail message to listserver@ic.ac.uk containing the single line (no signatures please) info echet96 3. Subscribing to the electronic mail list by sending a message to listserver@ic.ac.uk containing the single line (no signatures please); subscribe echet96 your name During the conference period of 24 June to 22 July 1966, postings to this forum will primarily involve dialog around the papers (Q's, A's, comments). Outside the conference period, we expect postings to be restricted to information about the event only. Discussion will be by e-mail (we find this works best across a range of time zones) by posting messages to echet96@ic.ac.uk At the end of the conference, we anticipate a CD-ROM will be produced that incorporates articles and posters, electronic discussions around them and other useful materials. (See, however, the ECHET96 home page for information directed to authors who do not choose to leave a permanent record.) The first CD of this type which captures the ECTOC experience will be available shortly. Please connect to http://www.ch.ic.ac.uk/ectoc/ for details on how to acquire the disk. We invite you to take part either as a presenter or a socractic participant in this new and evolving format. In either case, we look forward to having you join us on this "off-year" Heterocyclic Conference. Henry Rzepa; Jim Snyder; Ray Jones, Chris Moody and Albert Padwa Executive Committee of ECHET96 Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ From orgdept!orgdept.mhti.msk.su!root@info.muctr.edu.ru Mon Feb 12 14:22:50 1996 Received: from info.muctr.edu.ru for orgdept!orgdept.mhti.msk.su!root@info.muctr.edu.ru by www.ccl.net (8.6.10/950822.1) id OAA17800; Mon, 12 Feb 1996 14:22:26 -0500 Received: from orgdept.UUCP (uucp@localhost) by info.muctr.edu.ru (8.6.9/8.6.12) with UUCP id WAA22721 for chemistry@www.ccl.net; Mon, 12 Feb 1996 22:14:15 +0300 Received: by orgdept.mhti.msk.su (UUPC/@ v6.14f, 10May95); id AA22717 Thu, 21 Dec 1995 21:19:25 +0300 To: chemistry@www.ccl.net Message-Id: Organization: MUCTR/Department of Organic Chemistry From: "Boris B.Semenov" Date: Thu, 21 Dec 95 21:19:24 +0300 X-Mailer: BML [MS/DOS Beauty Mail v1.36h] Subject: HELP! Texts of publucations needed. Lines: 36 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-Length: 1667 Status: RO Dear friends, Would You kindly excuse me being bothering all of You, but I do need help of those of You who can help with the info on the following: I'm looking for a number of pubblications I can't get in our library. Here is the list: 1.the AMBER force field/ S.W.Homans,Biochemistry 29,9110/1990 2.Kolossvary and Guida method/ J.Comput.Chem.,14,691/1993 3.Conformers' sequences generation approaches/ G.Chang, W.C.Guida and W.C.Still,J. Am.Chem.Soc.,111,4379/1989 4.Nuclear charges calculation method of Gasteiger-Marsili Tetrahedron,36,3219,/1980 5.Van der Waals and solvent-accessible surface areas/ W.Hasel, T.F.Hendrickson, W.C.Still,Tet.Comput.Meth.,1,103/1988 6.The approximate surface area calculation method of Scheraga et al./ T.Ooi,M.Oobatake,G.Nemethy and H.Scheraga,Proc.Natl.Acad.Sci.USA 84, 3086/1987 7."Log P" calculation "atom fragment" method/ Ghose,Pritchett and Crippen,J.Comput.Chem.,9,80/1988 8.Refractivity calculation "atom fragment" method/ Ghose and Crippen,J.Chem.Inf.Comput.Sci.,27,21/1987 9.Polarisability calculation "atomic method" of Miller/ K.J.Miller,J.Am.Chem.Soc.,112,8533/1990 My problem is that we haven't the texts. An on-line access facility neither. So I'm asking either for an e-mail sending of any texts from hereabove, or for a gentle advise Where can I load them from via net? Perhaps, Are there any sites within Web,where these texts are available? Any useful suggestions are at most wellcome. I thank You in advance Oleg A.Malov E-mail:root@orgdept.mhti.msk.su P.S. I think I'm not alone facing such a problem, so I'd better put a summary of eventual helpful replies back in the List when ready.