From chemistry-request@server.ccl.net Wed Sep 5 10:03:02 2001 Received: from anchor-post-31.mail.demon.net ([194.217.242.89]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85E2rM02311 for ; Wed, 5 Sep 2001 10:02:53 -0400 Received: from chmqst.demon.co.uk ([158.152.83.101] helo=daisy) by anchor-post-31.mail.demon.net with esmtp (Exim 2.12 #1) id 15edGT-000CjZ-0V for chemistry@ccl.net; Wed, 5 Sep 2001 15:02:50 +0100 From: "David Livingstone" Organization: ChemQuest To: chemistry@ccl.net Date: Wed, 5 Sep 2001 15:02:10 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCL: QSAR Mailing List Reply-to: davel@chmqst.demon.co.uk Message-ID: <3B963E72.6279.83C0E9@localhost> X-Confirm-Reading-To: davel@chmqst.demon.co.uk X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12c) Hi, A couple of people have asked me how to register for this list so I thought I should post some information. I had forgotten how to do it, of course, so I went to the website (www.ndsu.nodak.edu/qsar_soc/) where it is very difficult to find ! It is being moved but at the moment it is somewhere under "About". I also posted the wrong address for the mailing list, due to the change in name of MSI to Accelerys. The list address is now qsar_society@accelerys.com, although I expect things would be re-directed from msi.com. Hope this is useful. Dave. ------------------------------------------------------------------ D.J. Livingstone ChemQuest Delamere House, 1 Royal Crescent, Sandown. Isle of Wight UK PO36 8LZ Phone & Fax: +44 (0)1983 401793 e-mail davel@chmqst.demon.co.uk http://www.chmqst.demon.co.uk ------------------------------------------------------------------ From chemistry-request@server.ccl.net Wed Sep 5 11:08:00 2001 Received: from mallard.duc.auburn.edu ([131.204.2.23]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85F80M03691 for ; Wed, 5 Sep 2001 11:08:00 -0400 Received: from localhost (kwonohy@localhost) by mallard.duc.auburn.edu (8.8.8+Sun/8.7.2) with SMTP id KAA12492 for ; Wed, 5 Sep 2001 10:08:00 -0500 (CDT) X-Authentication-Warning: mallard.duc.auburn.edu: kwonohy owned process doing -bs Date: Wed, 5 Sep 2001 10:07:59 -0500 (CDT) From: Ohyun Kwon X-Sender: kwonohy@mallard To: chemistry@ccl.net Subject: basis set for Ga Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers; I would appreciate it if anybody could give me the idea of choosing a basis set for Ga. Thanks in advance. Best wishes, Tommy Kwon Department of Chemistry Auburn University Auburn, AL 36849 email : kwonohy@mail.auburn.edu homepage : http://www.auburn.edu/~kwonohy From chemistry-request@server.ccl.net Wed Sep 5 11:38:31 2001 Received: from mail-b.bcc.ac.uk ([144.82.100.22]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85FcVM04330 for ; Wed, 5 Sep 2001 11:38:31 -0400 Received: from socrates-a.ucl.ac.uk by mail-b.bcc.ac.uk with SMTP (Mailer) with ESMTP; Wed, 5 Sep 2001 16:38:26 +0100 Received: (from uccatvm@localhost) by socrates-a.ucl.ac.uk (8.10.2+Sun/8.9.3) id f85B4NU26281; Wed, 5 Sep 2001 12:04:23 +0100 (BST) From: uccatvm Message-Id: <200109051104.f85B4NU26281@socrates-a.ucl.ac.uk> Subject: large files with G98 on Linux To: chemistry@ccl.net (CCL) Date: Wed, 5 Sep 2001 12:04:22 +0100 (BST) Cc: T.vanMourik@ucl.ac.uk (Tanja van Mourik) X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi ccl'ers, Has anybody managed to compile Gaussian on Linux with large file (>2Gb) support? I have Red Hat 7.1, which supports large files (I tested that it does indeed). I downloaded the large file libraries from the PGI web page (beta version). Linked with these libraries, the resulting executable still cannot handle large files. I then recompiled Gaussian adding -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE to the C flags, but the resulting executable crashes with a core dump. Any hints will be appreciated. See you, Tanja -- ===================================================================== Tanja van Mourik Royal Society University Research Fellow Chemistry Department University College London phone: +44 (0)20-7679-4663 20 Gordon Street e-mail: work: T.vanMourik@ucl.ac.uk London WC1H 0AJ, UK home: tanja@netcomuk.co.uk http://www.chem.ucl.ac.uk/people/vanmourik/index.html ===================================================================== From chemistry-request@server.ccl.net Wed Sep 5 12:41:23 2001 Received: from ribotargets.com ([194.129.39.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85GfMM06860 for ; Wed, 5 Sep 2001 12:41:23 -0400 Received: from szilva by echo.ribotargets.com with local (Exim 3.13 #1) id 15efhf-000866-00; Wed, 05 Sep 2001 16:39:03 +0000 Date: Wed, 5 Sep 2001 16:39:03 +0000 From: Szilveszter Juhos To: uccatvm , chemistry@ccl.net Subject: Re: CCL:large files with G98 on Linux Message-ID: <20010905163903.J5011@echo.ribotargets.com> References: <200109051104.f85B4NU26281@socrates-a.ucl.ac.uk> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.2.5i In-Reply-To: <200109051104.f85B4NU26281@socrates-a.ucl.ac.uk>; from uccatvm@UCL.ac.uk on Wed, Sep 05, 2001 at 12:04:22PM +0100 On Wed, Sep 05, 2001 at 12:04:22PM +0100, uccatvm wrote: > Any hints will be appreciated. Try reiserfs (that is also included in 2.4 kernels) that is better in big file support than the default ext[23]. Try to give a try with an extra HD instead of re-installing the whole machine. Also recommended to use egcs instead of the default buggy RedHat version of gcc like $ env CC=egcs CXX=egcs++ make for compilation. Szilva From chemistry-request@server.ccl.net Wed Sep 5 12:56:44 2001 Received: from harumscarum.mr.itd.umich.edu ([141.211.125.17]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85GuiM07120 for ; Wed, 5 Sep 2001 12:56:44 -0400 Received: from chemraeker1 (chemraeker1.Chem.LSA.UMich.Edu [141.211.69.17]) by harumscarum.mr.itd.umich.edu (8.9.3/3.3s) with SMTP id MAA15125; Wed, 5 Sep 2001 12:56:36 -0400 (EDT) Content-Type: text/plain; charset="iso-8859-1" From: Todd Raeker To: Szilveszter Juhos , uccatvm , chemistry@ccl.net Subject: Re: CCL:large files with G98 on Linux Date: Wed, 5 Sep 2001 12:48:30 -0400 X-Mailer: KMail [version 1.2] References: <200109051104.f85B4NU26281@socrates-a.ucl.ac.uk> <20010905163903.J5011@echo.ribotargets.com> In-Reply-To: <20010905163903.J5011@echo.ribotargets.com> MIME-Version: 1.0 Message-Id: <01090512483005.13509@chemraeker1> Content-Transfer-Encoding: 8bit On Wednesday 05 September 2001 12:39, Szilveszter Juhos wrote: > Also recommended to use egcs instead of the default buggy RedHat > version of gcc like > > $ env CC=egcs CXX=egcs++ make > > for compilation. > If you have been able to compile G98 with anything other than the Portland Group compiler I/ (we all I am sure) would really be pleased to have you share with us how you did it. Todd. > Szilva > > -= 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 -- Todd Raeker Department of Chemistry University of Michigan (734) 647-2867 Phone (734) 615-6950 FAX From chemistry-request@server.ccl.net Wed Sep 5 12:17:49 2001 Received: from mail.fqspl.com.pl ([212.244.147.7]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f85GHiM05746 for ; Wed, 5 Sep 2001 12:17:44 -0400 Received: (qmail 4504 invoked from network); 5 Sep 2001 18:15:20 -0000 Received: from magda.fqspl.com.pl (HELO magda) (10.10.10.32) by mail.fqspl.com.pl with SMTP; 5 Sep 2001 18:15:20 -0000 Message-ID: <0e3301c13626$6d784420$200a0a0a@fqspl.com.pl> From: "Magda Wilczewska" To: Cc: "Magda Wilczewska" Subject: Fujitsu Computational Chemistry Seminars Date: Wed, 5 Sep 2001 18:18:41 +0200 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 5.00.2919.6700 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 ======================================== Fujitsu Computational Chemistry Seminars ======================================== Oct. 8, Manchester, UK Oct. 9, London, UK Oct. 15, Erlangen, Germany Oct. 17, Freiburg, Germany Oct. 19, Neuchâtel, Switzerland James J.P. Stewart | MOPAC 2002 - A Major Enhancement in Stewart Computational | Computational Chemistry Accuracy Chemistry | ------------------------------------------------------------------------- David Gallagher | Prediction of physical, chemical, and biological CAChe Group | properties with computer aided chemistry Fujitsu Systems | Business of America | Details are provided below Attendance is free. To reserve your place and the seminar handouts, please register by sending: your name and contact data by October 1st, 2001. Seminar abstracts: 1) "A Major Enhancement in Computational Chemistry Accuracy" by Dr. James J.P. Stewart - author of MOPAC Fujitsu Consultant Stewart Computational Chemistry PM5, a new semiempirical method in MOPAC 2002, has recently been developed with major accuracy improvements over the traditional AM1 and PM3 hamiltonians. The average accuracy for Heats of Formation over all parameterized elements for the new PM5 method is improved by approximately a factor of four, compared to the current AM1 and PM3 parameterizations. In addition, PM5 now includes parameters for all main group elements, adding the biologically important metals such as potassium, calcium, sodium and magnesium, etc. Many of the main group elements have never been available at the semiempirical level until now. PM5 is the first new MOPAC method in over 15 years. The improvement in accuracy has been achieved by a complete reparametrization, along with enhancements to the algorithms. MOPAC 2002 is currently the only commercially supported code capable of optimizations on molecules and ensembles of up to 20,000 on a desktop PC. This giant molecule capability opens up whole new areas of chemistry and biochemistry for study, such as protein-ligand interactions, polymer, and materials chemistry. The author will discuss these recent developments and other improvements to MOPAC along with examples of their application to solving chemistry problems. 2) "Prediction of physical, chemical, and biological properties with computer aided chemistry" by David Gallagher Vice President, CAChe Group Fujitsu Systems Business of America The prediction of biological, chemical and physical properties such as reaction rates, UV-Visible & IR spectra, water solubility, vapour pressure, polymer properties, carcinogenicity, environmental fate, etc., etc. will be illustrated with CAChe, an easy-to-use computer aided chemistry package for the experimental chemist that runs on a desktop PC. Prediction of reaction pathways, thermodynamics and kinetics will also be discussed as well as application to quantitative structure-property relationships (QSPR & QSAR). Chemists use CAChe to improve their success rate in the laboratory and speed up research by pre-screening candidates and testing their ideas, before investing valuable laboratory time. This presentation reviews the expanding scope of computer aided chemistry. New 4x accuracy MOPAC method will be reviewed. schedule: ---------------------------------------------- October 8, 2001 (Monday) Local host: Dr Neil A. Burton Time: 14:30 (2:30 pm) Address: University of Manchester Department of Chemistry M13 9PL, Manchester, UK Lecture theatre G54 www.ch.man.ac.uk Phone: +44 (0) 161 275 4686 ---------------------------------------------- October 9, 2001 (Tuesday) Time: 10:00 am Address: Crowne Plaza Hotel London-Heathrow Stockley Road West Drayton Middlesex UB7 9NA, UK Westwood Meeting Room www.london-heathrow.crowneplaza.com Phone: +44 (0) 1895 445555 ---------------------------------------------- October 15, 2001 (Monday) Local host: Prof. Tim Clark Time: 14:00 (2:00pm) Address: Universitaet Erlangen-Nuernberg Computer-Chemie-Centrum Naegelsbachstrasse 25 D-91054 Erlangen, Germany Multimedia Seminar Room www.uni-erlangen.de Phone: +49 (0) 9131-8526582 ---------------------------------------------- October 17, 2001 (Wednesday) Local hosts: Dr. E. Rudnyi and Dr. A. Greiner Time: 14:00 (2:00pm) Address: University of Freiburg Institute for Microsystem Technology Georges-Köhler Allee 103 79110 Freiburg, Germany rooms 02-016 and 02-018 in the building 101 www.imtek.de Phone: +49 (0) 761 203 7410 ------------------------------------------------ October 19, 2001 (Friday) Local host: Prof. Reinhard Neier Time: 9:30 am Address: University of Neuchâtel Institut de Chimie Ave. Bellevaux 51 CH-2000 Neuchâtel, Switzerland Petit Auditoire www.unine.ch Phone: +41 (0) 32 718 24 28 ------------------------------------------------- For details and registration please contact Ms. Magda Wilczewska at ccs@fqspl.com.pl or call: + 48 (0) 12 429 43 45. Note: Attendance is free. To reserve your place and the seminar handouts, please register by sending: your name and contact data by October 1st, 2001. Best regards, Magdalena Wilczewska ================================================== Magdalena Wilczewska FQS Poland Sp. z o.o. a Fujitsu company Palac Pugetow; ul. Starowislna 13-15 31-038 Krakow, Poland Tel.: (+48 12) 429 43 45 Fax. (+48 12) 429 61 24 e-mail: magda@fqspl.com.pl ccs@fqspl.com.pl URL. http://www.fqspl.com.pl ================================================== From chemistry-request@server.ccl.net Wed Sep 5 08:35:55 2001 Received: from front2.grolier.fr ([194.158.96.52]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85CZsM32591 for ; Wed, 5 Sep 2001 08:35:54 -0400 Received: from netcourrier.com (netc-1v.grolier.fr [194.158.97.217]) by front2.grolier.fr (8.9.3/No_Relay+No_Spam_MGC990224) with SMTP id OAA24151; Wed, 5 Sep 2001 14:35:50 +0200 (MET DST) Date: Wed, 5 Sep 2001 14:35:50 +0200 (MET DST) From: eric.vangrevelinghe@netcourrier.com To: hcheong@bowdoin.edu Cc: chemistry@ccl.net Subject: Re: CCL:GUI for GAMESS X-Mailer: Medianet/v2.0 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f85CZtM32592 Dear Ha-Yeon You may take a look on BatchMan (freeware !!!). http://web.univ-orleans.fr/SCIENCES/ICOA/batchman/index.html BatchMan consists of a graphic interface with two quantum calculation programs (MOPAC V6 and GAMESS) and a file format conversion utility (Babel) which allows one to import input files or to export results. Although it's only a simple GUI for management of calculations and files, BatchMan was designed for teaching purposes and it may be a great companion of a molecular bulding/visualization tool. Hope that helps. Regards, Dr. Eric Vangrevelinghe. > We were interested in a freeware program that provides a GUI for > GAMESS/PCGAMESS. We are trying to use PC GAMESS for the > computational >class in our college, and it would seem that a GUI > interface would >facilitate the job of using PC GAMESS for the > average student. ------------------------------------------------------------ NetCourrier, votre bureau virtuel sur Internet : Mail, Agenda, Clubs, Toolbar... Une gamme d'outils gratuits et performants à votre service. Web/Wap : www.netcourrier.com Téléphone/Fax : 08 92 69 00 21 (0,34 E TTC/min - 2,21 F TTC/min) Minitel: 3615 NETCOURRIER (0,15 E TTC/min - 1,00 F TTC/min) From chemistry-request@server.ccl.net Wed Sep 5 05:16:22 2001 Received: from hotmail.com ([216.33.149.109]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f859GMM14833 for ; Wed, 5 Sep 2001 05:16:22 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Wed, 5 Sep 2001 02:16:17 -0700 Received: from 147.29.185.130 by lw4fd.law4.hotmail.msn.com with HTTP; Wed, 05 Sep 2001 09:16:17 GMT X-Originating-IP: [147.29.185.130] From: "rah rach" To: chemistry@ccl.net Subject: smile notations to mol files Date: Wed, 05 Sep 2001 11:16:17 +0200 Mime-Version: 1.0 Content-Type: text/html Message-ID: X-OriginalArrivalTime: 05 Sep 2001 09:16:17.0583 (UTC) FILETIME=[6B3CFBF0:01C135EB]
Dear CCL Subscribers,
 
I am looking for a program which can convert the smiles notations to mol files but in batch mode and not one by one.
if any one can help me I would appreciate that very much .
 
Thanks in advance
 
R.Rachid. 

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From chemistry-request@server.ccl.net Wed Sep 5 05:31:59 2001 Received: from imc01.ex.nus.edu.sg ([137.132.14.60]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f859VtM13059 for ; Wed, 5 Sep 2001 05:31:57 -0400 Received: by imc01.ex.nus.edu.sg with Internet Mail Service (5.5.2653.19) id ; Wed, 5 Sep 2001 17:31:46 +0800 Message-ID: <2E203325AC9ED511B63000508B5EF5026D1362@exs03.ex.nus.edu.sg> From: Novak Igor To: "'CHEMISTRY@ccl.net'" Subject: MO composition Date: Wed, 5 Sep 2001 17:31:44 +0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="ISO-8859-1" Dear netters, can someone please tell me if there is a simple way to extract AO percentage in each MO > from the Gaussian 98 output. For instance if I have an MO which is localized over many atoms (using e.g. TZ basis set) how do I obtain e.g. % of C2p in this MO particular ?? Many thanks!! Yours sincerely I.Novak Dept.of Chemistry NUS Singapore chmigorn@nus.edu.sg From chemistry-request@server.ccl.net Wed Sep 5 11:23:27 2001 Received: from viper.abbott.com ([130.36.44.77]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85FNRM04121 for ; Wed, 5 Sep 2001 11:23:27 -0400 Received: from abtmr1.abbott.com (mx1.abbott.com [207.243.27.1]) by viper.abbott.com (Switch-2.1.3/Switch-2.0.1) with ESMTP id f85FNoq20419 for ; Wed, 5 Sep 2001 10:23:50 -0500 (CDT) Received: from abtapn55.cmis.abbott.com (localhost [127.0.0.1]) by abtmr1.abbott.com (Switch-2.0.1/Switch-2.0.1) with ESMTP id f85FNRk21790 for ; Wed, 5 Sep 2001 10:23:27 -0500 (CDT) Subject: CCL:QSAR Society and Mailing List To: chemistry@ccl.net X-Mailer: Lotus Notes Release 5.0.5 September 22, 2000 Message-ID: From: yvonne.c.martin@abbott.com Date: Wed, 5 Sep 2001 10:23:56 -0500 X-MIMETrack: Serialize by Router on ABTAPN55/ESVR/ABBOTT(Release 5.0.5 |September 22, 2000) at 09/05/2001 10:23:26 AM MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii The real address for the web site is http://www.qsar.org We welcome new members to the QSAR and Modelling Society. Dues are $10/year and benefits include reduced prices for subscriptions plus of course the possibility to identify with a group of ~750 like-minded scientists. Yvonne Martin, chair QSAR and Modelling Society ----- Forwarded by Yvonne C Martin/LAKE/PPRD/ABBOTT on 09/05/01 10:20 AM ----- "David Livingstone" To: chemistry@ccl.net Subject: CCL:QSAR Mailing List Sent by: "Computational Chemistry List" 09/05/01 09:02 AM Hi, A couple of people have asked me how to register for this list so I thought I should post some information. I had forgotten how to do it, of course, so I went to the website (www.ndsu.nodak.edu/qsar_soc/) where it is very difficult to find ! It is being moved but at the moment it is somewhere under "About". I also posted the wrong address for the mailing list, due to the change in name of MSI to Accelerys. The list address is now qsar_society@accelerys.com, although I expect things would be re-directed from msi.com. Hope this is useful. Dave. ------------------------------------------------------------------ D.J. Livingstone ChemQuest Delamere House, 1 Royal Crescent, Sandown. Isle of Wight UK PO36 8LZ Phone & Fax: +44 (0)1983 401793 e-mail davel@chmqst.demon.co.uk http://www.chmqst.demon.co.uk ------------------------------------------------------------------ -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Wed Sep 5 13:32:53 2001 Received: from canario.iqm.unicamp.br ([143.106.51.212]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85HWqM07976 for ; Wed, 5 Sep 2001 13:32:53 -0400 Received: (from morgon@localhost) by canario.iqm.unicamp.br (8.11.3/8.11.3) id f85HWcl53197; Wed, 5 Sep 2001 14:32:38 -0300 (BRT) (envelope-from morgon) From: Nelson Henrique Morgon Message-Id: <200109051732.f85HWcl53197@canario.iqm.unicamp.br> Subject: Re: CCL:large files with G98 on Linux In-Reply-To: <01090512483005.13509@chemraeker1> "from Todd Raeker at Sep 5, 2001 12:48:30 pm" To: Todd Raeker Date: Wed, 5 Sep 2001 14:32:38 -0300 (BRT) CC: Szilveszter Juhos , uccatvm , chemistry@ccl.net HP: http://canario.iqm.unicamp.br - DFQ-IQ/UNICAMP. SP,Brasil X-Mailer: ELM [version 2.4ME+ PL88 (25)] MIME-Version: 1.0 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII > On Wednesday 05 September 2001 12:39, Szilveszter Juhos wrote: > > > Also recommended to use egcs instead of the default buggy RedHat > > version of gcc like > > > > $ env CC=egcs CXX=egcs++ make > > > > for compilation. > > > > If you have been able to compile G98 with anything other than the Portland > Group compiler I/ (we all I am sure) would really be pleased to have you > share with us how you did it. > > Todd. > I have compiled G98 with g77, no in LINUX but for FreeBSD: (www.freebsd.org) #RUNF77 = pgf77 RUNF77 = g77 and I don't have any problem with 2GB limit. I carried out tests until 30GB ... Nelson NELSON HENRIQUE MORGON Department of Physical-Chemistry Institute of Chemistry State University of Campinas (UNICAMP) Postal Box: 6154 Zip Code: 13083-970 CAMPINAS - SP - BRAZIL. Telephone: 55 (19) 3788-3157 Fax: 55 (19) 3788-3023 e-mail: morgon@iqm.unicamp.br HP: http://canario.iqm.unicamp.br From chemistry-request@server.ccl.net Wed Sep 5 14:20:36 2001 Received: from anchor-post-31.mail.demon.net ([194.217.242.89]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85IKZM09034 for ; Wed, 5 Sep 2001 14:20:35 -0400 Received: from chmqst.demon.co.uk ([158.152.83.101] helo=daisy) by anchor-post-31.mail.demon.net with esmtp (Exim 2.12 #1) id 15ehHu-000H0e-0V for chemistry@ccl.net; Wed, 5 Sep 2001 19:20:35 +0100 From: "David Livingstone" Organization: ChemQuest To: chemistry@ccl.net Date: Wed, 5 Sep 2001 19:20:04 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCl: Correction to QSAR List address Reply-to: davel@chmqst.demon.co.uk Message-ID: <3B967AE4.25328.CB8C3B@localhost> Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12c) Hi, Sorry, my typing finger slipped. The correct address for the QSAR mailing list is qsar_society@accelrys.com, not "accelerys". Gary Strahan asked if the list was just for users of Accelrys software and the answer is no. Accelrys have kindly offered to host this list for us and, yes, there is an archive which just started this year. In fact I have just had an e-mail telling me that the QSAR and Modelling society have a new updated website at www.qsar.org so, please go there and have a look. Cheers, Dave. ------------------------------------------------------------------ D.J. Livingstone ChemQuest Delamere House, 1 Royal Crescent, Sandown. Isle of Wight UK PO36 8LZ Phone & Fax: +44 (0)1983 401793 e-mail davel@chmqst.demon.co.uk http://www.chmqst.demon.co.uk ------------------------------------------------------------------ From chemistry-request@server.ccl.net Wed Sep 5 15:58:33 2001 Received: from sungod.ccs.yorku.ca ([130.63.236.104]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85JwWM11019 for ; Wed, 5 Sep 2001 15:58:32 -0400 Received: from sunrise.ccs.yorku.ca (sunrise.ccs.yorku.ca [130.63.236.87]) by sungod.ccs.yorku.ca (8.9.3/8.9.3) with ESMTP id PAA03682; Wed, 5 Sep 2001 15:58:29 -0400 (EDT) Received: from localhost (serge@localhost) by sunrise.ccs.yorku.ca (8.9.3/8.9.3) with ESMTP id PAA16695; Wed, 5 Sep 2001 15:58:26 -0400 (EDT) X-Authentication-Warning: sunrise.ccs.yorku.ca: serge owned process doing -bs Date: Wed, 5 Sep 2001 15:58:22 -0400 (EDT) From: Serge Gorelsky X-Sender: To: Novak Igor cc: "'CHEMISTRY@ccl.net'" Subject: Re: CCL:MO composition In-Reply-To: <2E203325AC9ED511B63000508B5EF5026D1362@exs03.ex.nus.edu.sg> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Igor, really simple solution for you would be to use my program MOMix: http://www.chem.yorku.ca/grad/SG/momix.htm it does what you ask for! > Dear netters, > can someone please tell me if there is a simple way to extract AO percentage > in each MO > > from the Gaussian 98 output. For instance if I have an MO which is localized > over many atoms (using e.g. TZ basis set) > how do I obtain e.g. % of C2p in this MO particular ?? > Many thanks!! > > Yours sincerely > I.Novak > Dept.of Chemistry > NUS > Singapore > chmigorn@nus.edu.sg > > > > -= 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 > > > > > ________________________________________________________________ S. I. Gorelsky, M.Sc. Department of Chemistry, York University 4700 Keele Street, Toronto, Ontario M3J 1P3 Canada Phone: 416-736-2100 ext#70131 Fax: 416-736-5936 http://www.chem.yorku.ca/grad/SG/ ________________________________________________________________ From chemistry-request@server.ccl.net Wed Sep 5 14:44:38 2001 Received: from mail.cambridgesoft.com ([198.112.109.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85IicM09573 for ; Wed, 5 Sep 2001 14:44:38 -0400 Received: from 198.112.110.229 by mail.cambridgesoft.com with SMTP (QuickMail Pro Server for MacOS 1.0.3); 05 SEP 01 14:44:30 UT Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Sender: Jonathan Brecher@mail Message-Id: In-Reply-To: Date: Wed, 5 Sep 2001 14:46:46 -0400 To: "rah rach" From: Jonathan Brecher Subject: Re: CCL:smile notations to mol files Cc: chemistry@ccl.net >I am looking for a program which can convert the smiles notations to mol >files but in batch mode and not one by one. >if any one can help me I would appreciate that very much . I suspect you'll have a harder time finding a program that *doesn't* do that than one that does. ChemDraw definitely does. Babel and CACTVS presumably do. I imagine that both MDL and Daylight have the appropriate tools etc. etc Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com