From XIENING@MEENA.CC.UREGINA.CA Thu Jun 5 00:46:53 1997 Received: from veena.cc.uregina.ca for XIENING@MEENA.CC.UREGINA.CA by www.ccl.net (8.8.3/950822.1) id AAA07956; Thu, 5 Jun 1997 00:11:06 -0400 (EDT) Received: from meena.cc.uregina.ca by meena.cc.uregina.ca (PMDF V5.1-8 #20153) id <01IJOV50JWC0A0UYKM@meena.cc.uregina.ca> for chemistry@www.ccl.net; Wed, 4 Jun 1997 22:10:52 CST Date: Wed, 04 Jun 1997 22:10:49 -0600 (CST) From: "XIE, NING" Subject: summary To: chemistry@www.ccl.net Message-id: <01IJOV50KYWYA0UYKM@meena.cc.uregina.ca> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Hi, there, Thanks to those who replied to my question as cited below. Here is the summary of the discussion. My question: > > Hi, there, > I need to calculate the energies of HOMO for some para-substituted phenyl > methyl sulfides such as p-MeOPhSCH3, p-MePhSCH3, p-FPhSCH3, p-ClPhSCH3, > p-NO2PhSCH3, PhSCH3 and their corresponding sulfoxides, and probably > CH3SCH3 or (n-butyl)2S too. I have software like Gaussian 94 and Hyperchem > at hand. I am wondering if someone can give me some suggestions that what > kind of method (semi-empiracal or ab initio) and force field/basis set > will work well with these compounds, I mean, give decent results? We tried > HF/6-31G* and becke3LYP/6-31G* on two compounds and got quite different > results (on Gaussian94). > Any infomation is appreciated. > Thank you for your time. I'll summerize the discussion. ------------------------------------------------------------------------------ From sc18@truman.edu Wed Jun 4 09:20:51 1997 Date: Tue, 03 Jun 1997 18:40:15 -0500 From: sc18 To: "XIE, NING" Subject: Re: CCL:G:sulfur containing compounds Hi, I've been working with these kinds of compounds for a couple of years. See K.R.Fountain, et al. J.Org. Chem., 1997,2738, vol. 62, for computations on the dimethylsulfonium salts. We also have an article earlier this year (same journal) on the leaving group behavior of these compounds. Sincerely, Ken Fountain ======================================================================== From Alan.Shusterman@directory.Reed.EDU Wed Jun 4 09:21:02 1997 Date: Tue, 03 Jun 1997 16:53:20 -0700 (PDT) From: Alan Shusterman To: XIENING@MEENA.CC.UREGINA.CA Subject: Re: CCL:G:sulfur containing compounds Hi Its not surprising that HF and becke3LYP gave very different results for orbital energies. Theoretically, the HF and DFT orbital energies need not (should not) agree. You don't say what you want the HOMO values for, but if you are trying to estimate the ionization potential then any of the following methods should prove useful: AM1 PM3 HF/3-21G(*) HF/6-31G* Alan Shusterman Department of Chemistry Reed College Portland, OR ============================================================================ From FAU@ps1515.chemie.uni-marburg.de Wed Jun 4 09:21:10 1997 Date: Wed, 04 Jun 1997 10:22:29 -0600 (MDT) From: Stefan Fau To: XIENING@MEENA.CC.UREGINA.CA Subject: Re: CCL:G:sulfur containing compounds Hi , the different results for HF and DFT(B3LYP) are not surprising, since DFT includes a part of the correlation energy, which is important for (distorted) aromatic systems. Therefore either a well parametrized semiempirical method or DFT should be appropriate. It would be a good idea to check the results of the calculations against good literature values of Delta(H) for an isodesmic reaction like Me2S + PhS(O)Me --> Me2SO + PhSMe if you are interested in energy differences. Maybe somebody else can tell you more specifically about methods that give good results with your molecules. Stefan __________________________________________________________ | Stefan Fau fau@mailer.uni-marburg.de | | | | FB Chemie der Philipps-Universitaet Marburg | | Hans-Meerwein-Str. | | D-35032 Marburg | ------------------------------------------------------- ================================================================================ From cachau@fcindy5.ncifcrf.gov Thu Jun 5 02:46:58 1997 Received: from fcindy5.ncifcrf.gov for cachau@fcindy5.ncifcrf.gov by www.ccl.net (8.8.3/950822.1) id CAA08362; Thu, 5 Jun 1997 02:38:46 -0400 (EDT) Received: (from cachau@localhost) by fcindy5.ncifcrf.gov (950413.SGI.8.6.12/950213.SGI.AUTOCF) id CAA14664; Thu, 5 Jun 1997 02:44:46 -0700 From: "Raul E. Cachau" Message-Id: <9706050244.ZM14662@fcindy5.ncifcrf.gov> Date: Thu, 5 Jun 1997 02:44:46 -0700 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: cachau@ncifcrf.gov Subject: Symposium on Open Shell Calcs. FINAL Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii ************** FINAL ANNOUNCEMENT ************** Quantum Chemistry Symposium on Current Aspects of Open-Shell Calculations June 17, 1997 National Cancer Institute Frederick Biomedical Supercomputer Center Frederick, Maryland, USA The schedule for the symposium is now available at the WWW address --------------------------- To access the symposium WWW page in USA enter: http://129.43.50.12/tmmec/ and look for the symposium icon (a shell) on the top-left corner of the page. From outside USA find the mirror of TMMeC closest to your place in any of these locations: USA: http://129.43.50.11/tmmec/mirrors.html Uruguay: http://164.73.160.8/tmmec/mirrors.html Spain: http://130.206.125.40/tmmec/mirrors.html Germany: http://192.54.49.75/tmmec/mirrors.html When you have access TMMeC, look for the symposium icon (a shell) on the top-left corner of the page. --------------------------- Address of the Symposium Dr. Raul E. Cachau NCI-FCRDC Frederick Biomedical Supercomputer Center Building 430 Frederick, MD 21702-1201 e-Mail: cachau@ncifcrf.gov Fax: USA-(301)-846-5762 Phone: USA-(301)-846-6062 --------------------------- From mzim@mvax.cc.conncoll.edu Thu Jun 5 08:46:56 1997 Received: from oak.cc.conncoll.edu for mzim@mvax.cc.conncoll.edu by www.ccl.net (8.8.3/950822.1) id IAA10012; Thu, 5 Jun 1997 08:24:31 -0400 (EDT) Received: from localhost by oak.cc.conncoll.edu; (5.65v3.2/1.1.8.2/18Mar96-1233PM) id AA02968; Thu, 5 Jun 1997 08:24:32 -0400 Date: Thu, 5 Jun 1997 08:24:32 -0400 (EDT) From: Marc Zimmer X-Sender: mzim@oak.cc.conncoll.edu To: chemistry@www.ccl.net Subject: A protein database question Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Does anyone know of any software that will go through the Protein Database and tabulate all the distances from the carbonyl carbon of residue i to the amide nitrogen of residue I+2 (as can be done for small molecules in the Cambridge Structural Database). If this doesnt exist is there some program that will find all these distance within a protein? Thanks Marc Zimmer Chemistry Department Connecticut College New London http://camel.conncoll.edu/ccacad/zimmer/MZ-8/MZ-8 From rconnors@WPI.EDU Thu Jun 5 10:47:02 1997 Received: from smtp.WPI.EDU for rconnors@WPI.EDU by www.ccl.net (8.8.3/950822.1) id JAA10893; Thu, 5 Jun 1997 09:53:41 -0400 (EDT) Received: from camd.WPI.EDU (root@camd.WPI.EDU [130.215.88.7]) by smtp.WPI.EDU (8.8.6.Beta4/8.8.6.Beta4) with ESMTP id JAA26221 for ; Thu, 5 Jun 1997 09:53:42 -0400 Received: from localhost (rconnors@localhost [127.0.0.1]) by camd.WPI.EDU (8.8.6.Beta4/8.8.6.Beta4) with SMTP id JAA07315 for ; Thu, 5 Jun 1997 09:53:41 -0400 (EDT) Date: Thu, 5 Jun 1997 09:53:41 -0400 (EDT) From: Robert E Connors To: chemistry@www.ccl.net Subject: CCL: Sulfuric acid dielectric Constant Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have not been able to locate a value for the dielectric constant of 98% sulfuric acid. Does anyone know where to find or how to estimate this property? Thanks, Bob Connors ------------------------------------------------------------------------ Robert E. Connors Professor of Chemistry Worcester Polytechnic Institute Worcester,MA 01609 email:rconnors@wpi.edu fax:(508) 831-5933 From genghis@darkwing.uoregon.edu Thu Jun 5 11:46:59 1997 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.3/950822.1) id KAA11358; Thu, 5 Jun 1997 10:57:45 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.5/8.8.5) with SMTP id HAA08351 for ; Thu, 5 Jun 1997 07:57:44 -0700 (PDT) Date: Thu, 5 Jun 1997 07:57:44 -0700 (PDT) From: Dale Andrew Braden To: cclpost Subject: open shell CIS code Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, Does anyone know of any code (commercial or otherwise) that can do configuration interaction singles (CIS) calculations on open-shell systems? I'll summarize. Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From s.hogg@ic.ac.uk Thu Jun 5 11:53:33 1997 Received: from juliet.ic.ac.uk for s.hogg@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id LAA11511; Thu, 5 Jun 1997 11:35:25 -0400 (EDT) From: Received: from judy.ic.ac.uk [155.198.5.5] by juliet.ic.ac.uk with esmtp (Exim 0.57 #4) id 0wZeZE-0005uw-01; Thu, 5 Jun 1997 16:35:12 +0100 Received: from mtcmsa.mt.ic.ac.uk (root@mtcmsag1.mt.ic.ac.uk [155.198.96.22]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id QAA12185 for ; Thu, 5 Jun 1997 16:34:55 +0100 (BST) Received: from mtcsh.mt.ic.ac.uk by mtcmsa.mt.ic.ac.uk (5.x/4.1) id AA23217; Thu, 5 Jun 1997 16:34:51 +0100 Message-Id: <23626.9706051534@mtcsh.mt.ic.ac.uk> Subject: Contraceptive / Endocrine Modelling? To: chemistry@www.ccl.net Date: Thu, 5 Jun 1997 16:34:48 +0100 (BST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit I'd just like to ask if there are any groups out there who are interested (or are doing,) modelling of contraceptive interactions of hormones (things like RU486, oestrogen, progesterone, oestradiols, etc.) This is just out of curiosity. -- Simon Hogg Imperial College, London, UK From malisa@nirvana.uncor.edu Thu Jun 5 12:46:59 1997 Received: from nirvana.uncor.edu for malisa@nirvana.uncor.edu by www.ccl.net (8.8.3/950822.1) id MAA11787; Thu, 5 Jun 1997 12:25:52 -0400 (EDT) Received: (from malisa@localhost) by nirvana.uncor.edu (8.7.5/8.7.3) id NAA21624 for chemistry@www.ccl.net; Thu, 5 Jun 1997 13:37:01 GMT Date: Thu, 5 Jun 1997 13:37:01 GMT From: Malisa Chiappero Message-Id: <199706051337.NAA21624@nirvana.uncor.edu> To: chemistry@www.ccl.net Subject: dissociative reaction cooordinate Dear CCL helpers: I need to describe a reaction coordinate of a system that has neither a real minimum nor a transition state, that is, a dissociative surface. I am not sure whether I could use RHF and/or CI . The IRC strategy generally used for this purpose, needs a transition state (something that I do not have) to implement the steep-descent algorithm. For these reasons I am asking for help. Please, if you have an answer and are willing to share your knowledge, I will appreciate your help. From malisa@nirvana.uncor.edu Thu Jun 5 12:59:27 1997 Received: from nirvana.uncor.edu for malisa@nirvana.uncor.edu by www.ccl.net (8.8.3/950822.1) id MAA11796; Thu, 5 Jun 1997 12:28:21 -0400 (EDT) Received: (from malisa@localhost) by nirvana.uncor.edu (8.7.5/8.7.3) id NAA21633 for chemistry@www.ccl.net; Thu, 5 Jun 1997 13:39:33 GMT Date: Thu, 5 Jun 1997 13:39:33 GMT From: Malisa Chiappero Message-Id: <199706051339.NAA21633@nirvana.uncor.edu> To: chemistry@www.ccl.net Subject: dissociative reaction cooordinate Dear CCL helpers: I need to describe a reaction coordinate of a system that has neither a real minimum nor a transition state, that is, a dissociative surface. I am not sure whether I could use RHF and/or CI . The IRC strategy generally used for this purpose, needs a transition state (something that I do not have) to implement the steep-descent algorithm. For these reasons I am asking for help. Please, if you have an answer and are willing to share your knowledge, I will appreciate your help. Malisa From berriz@chasma.harvard.edu Thu Jun 5 13:05:35 1997 Received: from chasma.harvard.edu for berriz@chasma.harvard.edu by www.ccl.net (8.8.3/950822.1) id MAA11745; Thu, 5 Jun 1997 12:19:48 -0400 (EDT) Received: by chasma.harvard.edu (AIX 3.2/UCB 5.64/4.03) id AA17972; Thu, 5 Jun 1997 12:14:36 -0400 Date: Thu, 5 Jun 1997 12:14:36 -0400 From: berriz@chasma.harvard.edu (Gabriel Berriz) Message-Id: <9706051614.AA17972@chasma.harvard.edu> To: chemistry@www.ccl.net Subject: Quaternion formula needed Dear netters: Is there a formula that will take as argument a set of two orthonormal vectors X, Y in R^3, and yield a unit quaternion Q such that -1 Q*(0, X)*Q = (0,1,0,0) -1 Q*(0, Y)*Q = (0,0,1,0) (It would then be automatically true that: -1 Q*(0, X x Y)*Q = (0,0,0,1) .) I wrote a simple two-stage algorithm to perform the required computation, but it is rather inelegant, with several if-then statements to handle "pathological" situations. I'd prefer an analytical expression, if it exists, that would allow general mathematical manipulation. Any information on this problem would be greatly apreciated. Thank you very much, Gabriel Berriz berriz@chasma.harvard.edu From hinsen@lmspc1.ibs.fr Thu Jun 5 15:47:06 1997 Received: from ibs.ibs.fr for hinsen@lmspc1.ibs.fr by www.ccl.net (8.8.3/950822.1) id OAA13023; Thu, 5 Jun 1997 14:55:55 -0400 (EDT) Received: from lmspc1.ibs.fr (hinsen@lmspc1.ibs.fr [192.134.36.141]) by ibs.ibs.fr (8.6.12/8.6.12) with ESMTP id UAA15391; Thu, 5 Jun 1997 20:57:06 +0200 Received: (from hinsen@localhost) by lmspc1.ibs.fr (8.8.5/8.8.5) id UAA30483; Thu, 5 Jun 1997 20:56:06 +0200 Date: Thu, 5 Jun 1997 20:56:06 +0200 Message-Id: <199706051856.UAA30483@lmspc1.ibs.fr> From: Konrad Hinsen To: berriz@chasma.harvard.edu CC: chemistry@www.ccl.net In-reply-to: <9706051614.AA17972@chasma.harvard.edu> (berriz@chasma.harvard.edu) Subject: Re: CCL:Quaternion formula needed > Is there a formula that will take as argument a set of two orthonormal > vectors X, Y in R^3, and yield a unit quaternion Q such that > > -1 > Q*(0, X)*Q = (0,1,0,0) > > -1 > Q*(0, Y)*Q = (0,0,1,0) > > (It would then be automatically true that: > -1 > Q*(0, X x Y)*Q = (0,0,0,1) .) That depends on what you call "a formula". I doubt there is a formula in terms of sines, cosines, and basic arithmetic; you always run into singularities when doing the conversion in this direction. But there is no singularity in the final result, i.e. Q as a function of X and Y is well-behaved. So if you are willing to use a "nonstandard" function, which would nevertheless have nice and easy to determine analytical properties, you can probably come up with an analytic form. The special function could numerically be calculated just like any of the standard ones (i.e. by polynomial approximation). Entering "speculation mode", I'd attempt to construct the full transformation as two steps (first X->(1,0,0), then Q*Y->(0, 1, 0)). For the first one do X x (1,0,0) = axis*sin(phi), and multiply it by sin(phi/2)/sin(phi), expressed as a function of cos(phi) which you get >from the dot product. If I didn't overlook anything that function should be singularity-free. The second step would be easier since the rotation axis is known to be (1, 0, 0). Once you have the quaternions for the two parts, just take the product. The resulting formula won't be simple, of course... -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28 Institut de Biologie Structurale | Fax: +33-4.76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From boufer@cennas.nhmfl.gov Thu Jun 5 19:47:01 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id TAA13890; Thu, 5 Jun 1997 19:00:16 -0400 (EDT) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id TAA20484 for ; Thu, 5 Jun 1997 19:00:16 -0400 (EDT) Date: Thu, 5 Jun 1997 19:00:16 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: chemistry@www.ccl.net Subject: Software to draw curves... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi netters, I wonder if somebody knows a site from which one can dowload (for free) a software drawing curves, functions (given by their explicit forms), etc... Thanks a lot. From churca@opium.q1.fcen.uba.ar Thu Jun 5 19:55:06 1997 Received: from opium.q1.fcen.uba.ar for churca@opium.q1.fcen.uba.ar by www.ccl.net (8.8.3/950822.1) id TAA13910; Thu, 5 Jun 1997 19:03:50 -0400 (EDT) Received: from localhost (churca@localhost) by opium.q1.fcen.uba.ar (8.8.0/8.8.0) with SMTP id TAA03202 for ; Thu, 5 Jun 1997 19:55:27 -0300 Date: Thu, 5 Jun 1997 19:55:27 -0300 (ARST) From: Ojitos To: chemistry@www.ccl.net Subject: Amsol Solvent in QSAR In-Reply-To: <23626.9706051534@mtcsh.mt.ic.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Does anyone work with the program Amsol and uses the solvent model (Aqueos or hidrocarbons) to calculate QSAR with a molecule. I'm interesting in shear information becouse I do not know anybody who work with it. Thanks Adrian Turjanski churca@q1.fcen.uba.ar From sra@bernal.anu.edu.au Thu Jun 5 19:59:16 1997 Received: from bernal.anu.edu.au for sra@bernal.anu.edu.au by www.ccl.net (8.8.3/950822.1) id TAA13942; Thu, 5 Jun 1997 19:18:35 -0400 (EDT) Received: (from sra@localhost) by bernal.anu.edu.au (950413.SGI.8.6.12/950213.SGI.AUTOCF) id XAA07784; Thu, 5 Jun 1997 23:09:14 GMT From: "Shoba Ranganathan" Message-Id: <9706060909.ZM7782@bernal.anu.edu.au> Date: Fri, 6 Jun 1997 09:09:14 -0500 In-Reply-To: Marc Zimmer "CCL:A protein database question" (Jun 5, 8:24am) References: X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: Marc Zimmer Subject: Re: CCL:A protein database question Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Marc, The IDITIS software (and the associated database) does exactly this. It can also address any other complex query that you can pose. More information from the software company Oxford Molecular Group Inc : http://www.oxmol.com/ Shoba On Jun 5, 8:24am, Marc Zimmer wrote: > Subject: CCL:A protein database question > > Hi > > Does anyone know of any software that will go through the Protein > Database and tabulate all the distances from the carbonyl carbon of > residue i to the amide nitrogen of residue I+2 (as can be done for small > molecules in the Cambridge Structural Database). If this doesnt exist is > there some program that will find all these distance within a protein? > > Thanks > > Marc Zimmer > Chemistry Department > Connecticut College > New London > http://camel.conncoll.edu/ccacad/zimmer/MZ-8/MZ-8 -- =========================================================== Dr. Shoba RANGANATHAN Computational Mol Biology & Drug Design Group Div. of Biochemistry & Mol. Biology John Curtin School of Medical Research Australian National University Tel: +616-279-8301 Canberra ACT 0200 Fax: +616-249-0415 Australia. email:Shoba.Ranganathan@anu.edu.au sra@bernal.anu.edu.au ===========(http://biocomp.anu.edu.au/~sra/)============== From rvenable@deimos.cber.nih.gov Thu Jun 5 20:47:04 1997 Received: from deimos.cber.nih.gov for rvenable@deimos.cber.nih.gov by www.ccl.net (8.8.3/950822.1) id UAA14348; Thu, 5 Jun 1997 20:46:17 -0400 (EDT) Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA014167635; Thu, 5 Jun 1997 20:40:35 -0400 Date: Thu, 5 Jun 1997 20:40:35 -0400 (EDT) From: Rick Venable To: Ahmed Bouferguene Cc: chemistry@www.ccl.net Subject: Re: CCL:Software to draw curves... In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 5 Jun 1997, Ahmed Bouferguene wrote: > I wonder if somebody knows a site from which one can dowload (for > free) a software drawing curves, functions (given by their explicit > forms), etc... Try the gnuplot program; for details, see http://www.cs.dartmouth.edu/gnuplot_info.html -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or rvenable@deimos.cber.nih.gov | \ / |=| position of the FDA; for that, http://nmr1.cber.nih.gov/ \/ |=| see http://www.fda.gov ) From chmjs@pippin.cc.flinders.edu.au Thu Jun 5 22:47:03 1997 Received: from pippin.cc.flinders.edu.au for chmjs@pippin.cc.flinders.edu.au by www.ccl.net (8.8.3/950822.1) id WAA14643; Thu, 5 Jun 1997 22:07:04 -0400 (EDT) Received: from frodo.cc.flinders.edu.au.ph.flinders.edu.au ([129.96.236.192]) by pippin.cc.flinders.edu.au (AIX4.2/UCB 8.7/8.7) with SMTP id LAA15090 for ; Fri, 6 Jun 1997 11:37:00 +0930 (CST) Message-Id: <1.5.4.32.19970606023734.006710b0@pippin.cc.flinders.edu.au> X-Sender: chmjs@pippin.cc.flinders.edu.au X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 06 Jun 1997 11:37:34 +0900 To: chemistry@www.ccl.net From: Matthew James Sykes Subject: Curve plotting In answer to the previous question on plotting: The best programme is: Sigmaplot: Demo available from http://www.spss.com/software/science/sigmaplot/index.html Excellent plotting programme designed specifically for science+engineering. There is also a programme called Curve expert that can plot most graphs as well as do regression analyses and spline fits etc.. I can't remember the web site, but use Infoseek and you'll get a match. Cheers, _____________________________________ Matthew Sykes Phd student Room 200A Department of Chemistry Flinders University Adelaide