From chemistry-request@server.ccl.net Mon Apr 15 01:42:17 2002 Received: from webnii.nii.res.in ([202.54.102.178]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3F5gAj26629 for ; Mon, 15 Apr 2002 01:42:12 -0400 Received: from localhost by webnii.nii.res.in (8.8.8/1.1.22.3/28Dec99-1231PM) id LAA0000032462; Mon, 15 Apr 2002 11:12:25 +0500 (GMT+0500) Date: Mon, 15 Apr 2002 11:12:25 +0500 (GMT+0500) From: Gitanjali Yadav To: all members at CCL Subject: AUTODOCK 3.0 scripts not working Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII i am using autodock 3.0 on an sgi IRIX 6.5 the installation is complete i am getting stumped at the outset itself none of the file format conversion scripts are working such as mol2topdbq and mol2topdbqs and cartopdbq teh error is like this gawk - Command not found Please tell me *what is gawk...all the scripts have this term but nowhere is a description. *how to make the gawk command work? *is there an alternate way of adding partial charges and solvation parameters **************************************************************************** \ / | \ / \ / | | GITANJALI YADAV JUNIOR RESEARCH FELLOW BIOINFORMATICS UNIT NATIONAL INSTITUTE OF IMMUNOLOGY ARUNA ASAF ALI MARG NEW DELHI-110067 INDIA. PHONE:9111- 6162281/6103008/6183004/6163009-ext 233 ***************************************************************************** From chemistry-request@server.ccl.net Mon Apr 15 02:15:21 2002 Received: from f1node03.rhrz.uni-bonn.de ([131.220.15.202]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3F6FKj27011 for ; Mon, 15 Apr 2002 02:15:21 -0400 Received: from mcpc1051 (mcpc1051.pharma.uni-bonn.de [131.220.136.15]) by f1node03.rhrz.uni-bonn.de (8.9.3/8.9.3) with ESMTP id IAA39404 for ; Mon, 15 Apr 2002 08:15:11 +0200 Content-Type: text/plain; charset="iso-8859-1" From: Mathias Weigt Reply-To: m.weigt@uni-bonn.de To: chemistry@ccl.net Subject: Re: CCL:AUTODOCK 3.0 scripts not working Date: Mon, 15 Apr 2002 08:15:11 +0200 X-Mailer: KMail [version 1.4] References: In-Reply-To: MIME-Version: 1.0 Message-Id: <200204150815.11827.weigt@uni.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g3F6FLj27012 On Monday 15 April 2002 08:12, Gitanjali Yadav wrote: > i am using autodock 3.0 on an sgi IRIX 6.5 > the installation is complete > i am getting stumped at the outset itself > > none of the file format conversion scripts are working > such as mol2topdbq and mol2topdbqs and cartopdbq > > teh error is like this > gawk - Command not found Goto freeware.sgi.com and install gawk from there. Then make sure that gawk is in your PATH. -- Mathias Weigt From chemistry-request@server.ccl.net Mon Apr 15 03:29:39 2002 Received: from oc30.uni-paderborn.de ([131.234.240.90]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3F7Tcj28310 for ; Mon, 15 Apr 2002 03:29:38 -0400 Received: (from ib@localhost) by oc30.uni-paderborn.de (SGI-8.9.3/8.9.3) id MAA31373; Mon, 15 Apr 2002 12:37:27 +0200 (CEST) Date: Mon, 15 Apr 2002 12:37:27 +0200 (CEST) Message-Id: <200204151037.MAA31373@oc30.uni-paderborn.de> X-Authentication-Warning: oc30.uni-paderborn.de: ib set sender to ib@oc30.uni-paderborn.de using -f From: Ingo Brunberg To: chemistry@ccl.net In-reply-to: <200204150815.11827.weigt@uni.de> (message from Mathias Weigt on Mon, 15 Apr 2002 08:15:11 +0200) Subject: Re: CCL:AUTODOCK 3.0 scripts not working References: <200204150815.11827.weigt@uni.de> Installing gawk is not necessary. gawk is the GNU version of awk with extended functionality. IRIX provides a similar enhanced version of awk called nawk. So replacing every insance of gawk in your scripts with nawk should work. Regards, Ingo Brunberg >On Monday 15 April 2002 08:12, Gitanjali Yadav wrote: >> i am using autodock 3.0 on an sgi IRIX 6.5 >> the installation is complete >> i am getting stumped at the outset itself >> >> none of the file format conversion scripts are working >> such as mol2topdbq and mol2topdbqs and cartopdbq >> >> teh error is like this >> gawk - Command not found > >Goto freeware.sgi.com and install gawk from there. Then make sure that >gawk is in your PATH. >-- >Mathias Weigt From chemistry-request@server.ccl.net Mon Apr 15 05:11:06 2002 Received: from mail.fqspl.com.pl ([212.244.147.20]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g3F9B5j30416 for ; Mon, 15 Apr 2002 05:11:05 -0400 Received: (qmail 5839 invoked by uid 505); 15 Apr 2002 09:09:56 -0000 Received: from victor@fqspl.com.pl by mail by uid 502 with qmail-scanner-1.10 (F-PROT: 3.11. Clear:0. Processed in 0.221717 secs); 15 Apr 2002 09:09:56 -0000 Received: from test.fqspl.com.pl (HELO test) (10.10.10.50) by mail.fqspl.com.pl with SMTP; 15 Apr 2002 09:09:55 -0000 Message-ID: <00c501c1e45d$a04ac270$320a0a0a@test> From: "Victor Anisimov" To: References: <200204150815.11827.weigt@uni.de> <200204151037.MAA31373@oc30.uni-paderborn.de> Subject: Re: CCL:AUTODOCK 3.0 scripts not working Date: Mon, 15 Apr 2002 11:12:11 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="koi8-r" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 What about making an alias instead of altering the scripts. Put alias nawk gawk into your .cshrc Cheers, Victor Victor Anisimov. ----- Original Message ----- From: "Ingo Brunberg" To: Sent: Monday, April 15, 2002 12:37 PM Subject: CCL:AUTODOCK 3.0 scripts not working > Installing gawk is not necessary. gawk is the GNU version of awk with > extended functionality. IRIX provides a similar enhanced version of > awk called nawk. So replacing every insance of gawk in your scripts > with nawk should work. > > Regards, > > Ingo Brunberg > > >On Monday 15 April 2002 08:12, Gitanjali Yadav wrote: > >> i am using autodock 3.0 on an sgi IRIX 6.5 > >> the installation is complete > >> i am getting stumped at the outset itself > >> > >> none of the file format conversion scripts are working > >> such as mol2topdbq and mol2topdbqs and cartopdbq > >> > >> teh error is like this > >> gawk - Command not found > > > >Goto freeware.sgi.com and install gawk from there. Then make sure that > >gawk is in your PATH. > >-- > >Mathias Weigt > > -= 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 Mon Apr 15 05:19:12 2002 Received: from ribotargets.com ([194.129.39.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3F9JCj30629 for ; Mon, 15 Apr 2002 05:19:12 -0400 Received: from szilva (helo=localhost) by echo.ribotargets.com with local-esmtp (Exim 3.13 #1) id 16x2aO-00075R-00; Mon, 15 Apr 2002 09:15:44 +0000 Date: Mon, 15 Apr 2002 09:15:44 +0000 (GMT) From: Szilveszter Juhos To: Ng Pei Ling cc: CHEMISTRY@ccl.net Subject: Re: CCL:Fortran 77 In-Reply-To: <20020415011537.30877.qmail@web14907.mail.yahoo.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sun, 14 Apr 2002, Ng Pei Ling wrote: > I am loking for a free fortran compliler to Sun > computer or SGI 5. Look around at: http://freeware.sgi.com ftp://freeware.sgi.com/fw-5.3 In the latter dir the GCC package (although pretty outdated) should contain the g77 package as well. http://www.sunfreeware.com http://www.solariscentral.com/ Though all of them are g77 Fortran-to-C stuff AFAIK, but should work. Also it should not be a problem to compile gcc with Fortran support (gcc-2.95.3 recommended) for any of the platforms. You can start ie with the old version for IRIX 5.XX that you can download and re-build the new version (see docs at http://gcc.gnu.org ). Not an easy task if you are doing it first time, but managable. Hope it helps: Szilva From chemistry-request@server.ccl.net Mon Apr 15 04:15:46 2002 Received: from vnuserv.vnuhcm.edu.vn ([203.162.44.33]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3F8DGj29414 for ; Mon, 15 Apr 2002 04:15:41 -0400 Received: from Services.hcmuns.edu.vn (Services.hcmuns.edu.vn [172.29.16.4]) by vnuserv.vnuhcm.edu.vn (8.9.3/8.8.7) with SMTP id WAA25086; Mon, 15 Apr 2002 22:12:07 GMT Received: from Server.vnuhcm.edu.vn. by VNU-Gateway with ESMTP Ver (1.1Plus) for recipient addresses : Received: from chemdep.hcmuns.edu.vn (IDENT:root@chemdep.hcmuns.edu.vn [172.29.2.202]) by Services.hcmuns.edu.vn (8.11.2/8.11.2) with ESMTP id g3F7rJh05311 for ; Mon, 15 Apr 2002 14:53:19 +0700 Received: from CHEM3 ([172.29.2.232]) by chemdep.hcmuns.edu.vn (8.9.3/8.9.3) with SMTP id OAA00785 for ; Mon, 15 Apr 2002 14:43:38 -0700 Message-ID: <004901c1e458$3fdc1f10$e8021dac@chem.hcmuns.edu.vn> From: "thanh thuat" To: Subject: PCM solvent model! Date: Mon, 15 Apr 2002 15:33:24 +0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0046_01C1E492.E17E1820" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_0046_01C1E492.E17E1820 Content-Type: text/plain; charset="windows-1258" Content-Transfer-Encoding: quoted-printable dear all, i have a problem with the solvent model in Gaussian 98W: i can not add the other solvent (ex:cyclopentanon solvent) which do not = have the ID in Gaussian 98. i try all method but there is no result. please help me! ------=_NextPart_000_0046_01C1E492.E17E1820 Content-Type: text/html; charset="windows-1258" Content-Transfer-Encoding: quoted-printable
dear all,
i have a problem with the solvent model in Gaussian=20 98W:
i can not add the  other solvent = (ex:cyclopentanon=20 solvent) which do not have the ID in Gaussian 98.
i try all method but there is no = result.
please help me!
------=_NextPart_000_0046_01C1E492.E17E1820-- From chemistry-request@server.ccl.net Mon Apr 15 08:09:28 2002 Received: from kdmail2.netcologne.de ([194.8.194.86]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3FC9Rj00660 for ; Mon, 15 Apr 2002 08:09:27 -0400 Received: from cosmologic.de (dial-213-168-88-89.netcologne.de [213.168.88.89]) by kdmail2.netcologne.de (Mirapoint) with ESMTP id BLY08883; Mon, 15 Apr 2002 14:08:52 +0200 (CEST) Message-ID: <3CBAC2CF.3EE4013C@cosmologic.de> Date: Mon, 15 Apr 2002 14:08:47 +0200 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG X-Mailer: Mozilla 4.7 [de] (WinNT; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: thanh thuat CC: CHEMISTRY@ccl.net Subject: Re: CCL:PCM solvent model! References: <004901c1e458$3fdc1f10$e8021dac@chem.hcmuns.edu.vn> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit General solvents and mixtures (at almost arbitrary temperature) can be handled with COSMO-RS, based on C-PCM calculations with Gaussian98_Axx (xx >10). But you will need our COSMOtherm as an additional tool to do the thermodynamics for these solvents. Regards Andreas Klamt > thanh thuat schrieb: > > dear all, > i have a problem with the solvent model in Gaussian 98W: > i can not add the other solvent (ex:cyclopentanon solvent) which do not have the ID in Gaussian 98. > i try all method but there is no result. > please help me! -- -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: 49-2171-73168-1 Fax: ...-9 e-mail: andreas.klamt@cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Mon Apr 15 10:01:29 2002 Received: from mailstudenti.unimi.it ([159.149.10.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3FE1Tj02829 for ; Mon, 15 Apr 2002 10:01:29 -0400 Received: from Villa (sun250.divtlc.unimi.it [159.149.102.4]) by mailstudenti.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with SMTP id <0GUM00IA94A6D8@mailstudenti.unimi.it> for chemistry@ccl.net; Mon, 15 Apr 2002 16:01:18 +0200 (MEST) Date: Mon, 15 Apr 2002 16:09:23 +0200 From: Giulio Vistoli Subject: Final release of VEGA1.4.0 To: chemweb@ic.ac.uk, rasmol@list.umass.edu, pdb-l@rcsb.org, CHEMINF-L@listserv.indiana.edu, CCL Message-id: <000801c1e487$24c8c5a0$424f959f@Villa> Organization: =?iso-8859-1?Q?Universit=E0_di_Milano?= MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-Mailer: Microsoft Outlook Express 6.00.2600.0000 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-Priority: 3 X-MSMail-priority: Normal Dear colleagues, we are glad to announce the new final release of VEGA1.4.0 (http://users.unimi.it/~ddl) our well known program to convert, manage and visualize of 3D structures for several platforms (Win32, Linux, Irix, AmigaOs). New features of VEGA1.4.0: - MDL Mol file loader. - Improved IFF file format (new chunks). - Extended command line interface for language scripting. - Return code handler. - Fix: Biosym archive 3 (.car) loader now reads the element column. - Fix: mol2 hack for Insight generated mol2 files. - Fix: mol2 saver. - Manual: added Frequently Asked Question (FAQ) page. - Win32: atom picking and interactive measures/selection (atom, distance, angle, torsion and angle betwee two planes). - Win32: Dhrystone Test plugin (tstdhry.dll) to test the CPU performance. - Win32: joystick control. - Win32: color requester. - Win32: customizable atom selection. - Win32: some new commands can be send trough the standard window port, in order to interpret complex command sequences. - Win32: now the trajectory animation is compatible with the new refresh mode. - Win32: the selection tool for trajectory analysis supports the atom picking. - Win32: the trajectory files can be opened directly with File -> Open menu item. - Win32: dynamic loading for devil.dll, fmod.dll, ilu.dll, ilut.dll, libbz2.dll and zlib32.dll. - Win32: VEGA select the dll with the optimizations for the installed CPU. - Win32: new menu items: Help -> Last error and Display -> Select -> None. - Win32: new demo music by Chris Hülsbeck. Moreover the most important feature of this release is the new plugin architecture to expand the VEGA capabilities so that everyone can collaborate to VEGA project by writing your source code in order to add custom applications to VEGA platform. If you create a plugin, please communicate us in order to point out your products in our website The VEGA team Alessandro Pedretti & Giulio Vistoli From chemistry-request@server.ccl.net Mon Apr 15 08:12:42 2002 Received: from jivdhan.unipune.ernet.in ([196.1.114.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3FCCfj00741 for ; Mon, 15 Apr 2002 08:12:41 -0400 Received: from chem.unipune.ernet.in (chem.unipune.ernet.in [196.1.114.10]) by jivdhan.unipune.ernet.in (8.11.6/8.11.6) with ESMTP id g3FCCO406465 for ; Mon, 15 Apr 2002 17:42:24 +0530 Received: from localhost (gadre@localhost) by chem.unipune.ernet.in (8.9.3/8.8.7) with ESMTP id RAA07387 for ; Mon, 15 Apr 2002 17:39:22 +0530 Date: Mon, 15 Apr 2002 17:39:22 +0530 (IST) From: To: CHEMISTRY@server.ccl.net Subject: Ab initi Molecular properties with linear scaling methods Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues : Linear scaling methods have become very popular for ab intio level treatment of large molecules. We have been working with molecular properties (such an electron density, electrostatic potential and field, dipole moment etc.)obtained by these methods at ab initio level of theory with a good basis-set (6-31++G(d,p) and higher). I could not get too many such references in the literature for large molecules and will appreciate receiving these! Thanks ................Shridhar Gadre From chemistry-request@server.ccl.net Mon Apr 15 11:06:37 2002 Received: from hotmail.com ([64.4.17.243]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3FF6bj04732 for ; Mon, 15 Apr 2002 11:06:37 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 15 Apr 2002 08:06:23 -0700 Received: from 193.205.169.70 by lw11fd.law11.hotmail.msn.com with HTTP; Mon, 15 Apr 2002 15:06:23 GMT X-Originating-IP: [193.205.169.70] From: "kiwi kiwi" To: chemistry@ccl.net Subject: CCSD(T) & Checkpoint Date: Tue, 16 Apr 2002 02:06:23 +1100 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 15 Apr 2002 15:06:23.0817 (UTC) FILETIME=[1BA26B90:01C1E48F] Hi, I was running a CCSD(T) job. A short blackout switched-down the computer after 4 days. The job was at "Larger Amplitude" since several hours. There's a way to checkpoint the job after the CCSD part ? This way, three days of CPU would've been saved.... tia, kiwi88 _________________________________________________________________ Get your FREE download of MSN Explorer at http://explorer.msn.com/intl.asp. From chemistry-request@server.ccl.net Mon Apr 15 12:36:31 2002 Received: from wn1.sci.kun.nl ([131.174.8.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3FGaVj06432 for ; Mon, 15 Apr 2002 12:36:31 -0400 Received: from there by wn1.sci.kun.nl via ac9.sci.kun.nl [131.174.179.30] with SMTP id g3FGaMn08314 (8.11.3/3.19); Mon, 15 Apr 2002 18:36:22 +0200 (MET DST) Message-Id: <200204151636.g3FGaMn08314@wn1.sci.kun.nl> Content-Type: text/plain; charset="iso-8859-1" From: "E.L. Willighagen" Reply-To: egonw@sci.kun.nl To: chemistry@ccl.net Subject: Conversion of notional to frational coordinates for unit cells? Date: Mon, 15 Apr 2002 18:36:22 +0200 X-Mailer: KMail [version 1.3.2] MIME-Version: 1.0 Content-Transfer-Encoding: 8bit Hello all, I have a question about the conversion of notional coordinates of unit cells to fractional coordinates. I found on ccl.net [1] the mathematics (Eq. 6.1) , but they seem wrong. I did a test for a unit cell (a=b=c=1, alpha=beta=gamma=90) and the b-vector becomes [0 1 1] instead of [0 1 0] in fractional coordinates. It seems that element (3,2) is wrong and that it should be: c*(sin(alpha) - SIN(beta)*SIN(gamma))/sin(gamma) Is this correct? (I cannot find it anywhere, and am not that much into crystallography...) Egon 1. http://server.ccl.net/cca/documents/molecular-modeling/node4.html From chemistry-request@server.ccl.net Mon Apr 15 13:24:32 2002 Received: from ramana.chem.yale.edu ([130.132.25.77]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3FHOWj07509 for ; Mon, 15 Apr 2002 13:24:32 -0400 Received: from localhost (mao@localhost) by ramana.chem.yale.edu (8.9.1/8.9.1) with SMTP id NAA40756 for ; Mon, 15 Apr 2002 13:24:21 -0400 (EDT) Date: Mon, 15 Apr 2002 13:24:21 -0400 (EDT) From: Fenglou Mao To: CHEMISTRY@ccl.net Subject: Help on generating sybyl mol2 file Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, everyone, Is there any free program to generate sybyl mol2 file > from other molecular files such as MDL mol, and add sybyl Charges and Atom type? Thanks a lot. ------------------------ Fenglou Mao Chemistry Department, Yale University, New Haven, CT. From chemistry-request@server.ccl.net Mon Apr 15 20:29:02 2002 Received: from adenine.cgl.ucsf.edu ([128.218.27.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3G0T1j12745 for ; Mon, 15 Apr 2002 20:29:01 -0400 Received: from localhost (socrates.cgl.ucsf.edu [128.218.27.3]) by adenine.cgl.ucsf.edu (8.12.2/8.12.2/GSC1.13) with ESMTP id g3G0StN4963103 for ; Mon, 15 Apr 2002 17:28:55 -0700 (PDT) Date: Mon, 15 Apr 2002 17:28:55 -0700 (PDT) From: Pradipta Bandyopadhyay To: chemistry@ccl.net Subject: simple model for flexible ligand! Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I want to develop a simple flexible model for my ligands - not all atom model. This is to study steric interactions between that model and all atom protein. I came accross the 'rod modeling of DNA' - is there anything for large/long flexible ligands? Any suggestion/pointer would be highly appreciated. Pradipta Dr. Pradipta Bandyopadhyay Dept. of Pharmaceutical Chemistry University of California, San Francisco (UCSF) From chemistry-request@server.ccl.net Mon Apr 15 15:33:05 2002 Received: from smtpout.mac.com ([204.179.120.86]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3FJX4j09438 for ; Mon, 15 Apr 2002 15:33:04 -0400 Received: from smtp-relay03-en1.mac.com (smtp-relay03-en1 [10.13.10.222]) by smtpout.mac.com (8.12.1/8.10.2/1.0) with ESMTP id g3FJWoW5024383 for ; Mon, 15 Apr 2002 12:32:50 -0700 (PDT) Received: from asmtp01.mac.com (asmtp01-qfe3 [10.13.10.65]) by smtp-relay03-en1.mac.com (8.12.1/8.12.1/1.0) with ESMTP id g3FJWjC7002887 for ; Mon, 15 Apr 2002 12:32:45 -0700 (PDT) Received: from wardgroup ([128.233.48.46]) by asmtp01.mac.com (Netscape Messaging Server 4.15 asmtp01 Jun 21 2001 23:53:48) with ESMTP id GUMJMK00.DLQ; Mon, 15 Apr 2002 12:32:44 -0700 Message-ID: <000a01c1e4b5$faa7f7d0$2e30e980@wardgroup> From: "H. Martin Gillis" To: Cc: Subject: gear iterators Date: Mon, 15 Apr 2002 13:44:32 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0005_01C1E483.AC78A140" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_0005_01C1E483.AC78A140 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I want to model reaction rate constants where all four compunds A,B,C = and D are interconvertble and where an equilibrium is eventually = established. I have searched the literature and found that the use of an algorythm = known as GEAR iteration will do the job provided that the concentrations = of all 4 components versus time are known. If anyone knows where I can obtain software of GEAR Iterators = (prefereably freeware) it will be most appreciated. Marcelo Sales Dept of Chemistry University of Saskatchewan sales@duke.usask.ca ------=_NextPart_000_0005_01C1E483.AC78A140 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
I want to model reaction rate constants = where all=20 four compunds A,B,C and D are interconvertble and where an equilibrium = is=20 eventually established.
 
I have searched the literature and = found that the=20 use of an algorythm known as GEAR iteration will do the job provided = that the=20 concentrations of all 4 components versus time are known.
 
If anyone knows where I can obtain = software of GEAR=20 Iterators (prefereably freeware) it will be most = appreciated.
 
Marcelo Sales
Dept of Chemistry
University of Saskatchewan
sales@duke.usask.ca
 
 
------=_NextPart_000_0005_01C1E483.AC78A140--