From tj@eecs.uic.edu Thu Sep 5 00:53:13 1996 Received: from mail.eecs.uic.edu for tj@eecs.uic.edu by www.ccl.net (8.7.5/950822.1) id AAA26090; Thu, 5 Sep 1996 00:28:05 -0400 (EDT) Received: from bert.eecs.uic.edu (tj@bert.eecs.uic.edu [128.248.166.23]) by mail.eecs.uic.edu (8.7.5/8.7.5) with ESMTP id XAA22193 for ; Wed, 4 Sep 1996 23:28:41 -0500 (CDT) From: tj ODonnell Received: (tj@localhost) by bert.eecs.uic.edu (8.6.10/8.6.10) id XAA07709 for chemistry@www.ccl.net; Wed, 4 Sep 1996 23:28:40 -0500 Message-Id: <199609050428.XAA07709@bert.eecs.uic.edu> Subject: Dirac dictum and other comp chem quotes To: chemistry@www.ccl.net (CCL) Date: Wed, 4 Sep 1996 23:28:40 -0500 (CDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Some other folks before Dirac had some interesting thoughts regarding the use of theoretical methods and computers in chemistry. I have collected four quotes in historical, or is it hysterical order. Look at: http://www.eecs.uic.edu/~tj/quotes.html#computational_chemistry TJ -- *---------------------------------------------------------------------* * If you need a quote: http://www.eecs.uic.edu/~tj/quotes.html * *---------------------------------------------------------------------* | Dr. TJ O'Donnell > tj@eecs.uic.edu < http://www.eecs.uic.edu/~tj/ | *---------------------------------------------------------------------* From ariane@WAPinorg.chemie.uni-halle.de Thu Sep 5 04:53:21 1996 Received: from WAPinorg.chemie.uni-halle.de for ariane@WAPinorg.chemie.uni-halle.de by www.ccl.net (8.7.5/950822.1) id EAA27193; Thu, 5 Sep 1996 04:19:11 -0400 (EDT) Received: by WAPinorg.chemie.uni-halle.de (940816.SGI.8.6.9/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id KAA20789; Thu, 5 Sep 1996 10:13:40 +0200 Date: Thu, 5 Sep 1996 10:13:40 +0200 From: ariane@WAPinorg.chemie.uni-halle.de (Ariane) Message-Id: <199609050813.KAA20789@WAPinorg.chemie.uni-halle.de> To: CHEMISTRY@www.ccl.net Subject: CCL:theoretical studies on lanthanoids Dear colleagues, i was wondering if there is someone out there who can point me to some recent theoretical investigation (by any methods, e.g. DFT, HF/post-HF, semiemperical) of the interaction of lanthanoid atoms/ions (with or without ligands) with unsaturated hydrocarbons (olefine, allylic or diene systems). I guess there is an inquiry site in japan where all theoretical publications are compiled by year, but we have no access and money to use this opportunity. Any suggestions or pointers are highly appreciated. Many thanks, reagrds Ariane From nervi@chpc06.ch.unito.it Thu Sep 5 05:06:43 1996 Received: from chpc06.ch.unito.it for nervi@chpc06.ch.unito.it by www.ccl.net (8.7.5/950822.1) id EAA27184; Thu, 5 Sep 1996 04:15:11 -0400 (EDT) Received: (from nervi@localhost) by chpc06.ch.unito.it (8.6.9/8.6.9) id KAA08622; Thu, 5 Sep 1996 10:23:26 +0100 Date: Thu, 5 Sep 1996 10:23:25 +0100 From: Carlo Nervi Subject: Re: CCL:Comp Chem & Drug Design Journals To: SHIL@dtpax2.ncifcrf.gov cc: chemistry@www.ccl.net In-Reply-To: <199609041401.QAA24164@sailor.idris.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > Has anyone of you compiled or seen a list of Journals which are > mainly devoted to Computational Chemistry and/or Drug Design? > Are the any web sites where I can find this? Related information > such as citation rate would be helpful. > Thanks. > > Leming Shi > shil@dtpax2.ncifcrf.gov > On this URL: http://lem.ch.unito.it/chem_journals.html I maintain a list of journals, books, and others, related to chemistry. I'll be grateful, also, to anybody will give us further links. Thanx, Carlo Nervi ---------------------------------------------------------------------------- Dr. Carlo Nervi, Dipartimento di Chimica IFM, via P. Giuria 7, 10125 Torino, ITALY phone: (Italy)-11-6707508 | e-mail: nervi@lem.ch.unito.it fax: (Italy)-11-6707855 | nervi@silver.ch.unito.it http://lem.ch.unito.it/ From jsl@virgil.ruc.dk Thu Sep 5 07:53:18 1996 Received: from emma.ruc.dk for jsl@virgil.ruc.dk by www.ccl.net (8.7.5/950822.1) id HAA27974; Thu, 5 Sep 1996 07:09:54 -0400 (EDT) Received: from virgil.ruc.dk by emma.ruc.dk (4.1/JBA-1.18) id AA25873; Thu, 5 Sep 96 13:13:44 +0200 Received: from VIRGIL/MAILQUEUE by virgil.ruc.dk (Mercury 1.21); 5 Sep 96 13:07:43 +0100 Received: from MAILQUEUE by VIRGIL (Mercury 1.21); 5 Sep 96 13:07:38 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: , schrecke@zinc.chem.ucalgary.ca, chemistry@www.ccl.net Date: Thu, 5 Sep 1996 13:07:33 +0100 Subject: Re: CCL:Dirac's dictum Priority: normal X-Mailer: Pegasus Mail for Windows (v2.23) Message-Id: <45E9EE7E9D@virgil.ruc.dk> Georg: > I haven't looked up the original paper myself, but I found the quote > cited as P.A.M. Dirac, Proc.R.Soc.London Ser.A 123, 714 (1929). The > qote is now known as "Dirac's dictum". Appareantly, it is from a speech that > Dirac gave in Cambridge in 1929. > The paragraph before the "dictum" is equally interesting, because > Dirac thought that the newly developed theory of relativistic quantum > mechanics would be of no importance for chemical applications. Thanks for your reply. I have requested the volume at our university library and is looking forward to read the whole story. What is your opinion of the merits of the paragraph before the "dictum", as referred to in your reply? I have another and more recent quotation that is less provoking, perhaps, but I find it very elegant and wise: "Quantum chemistry is faced with two fundamental problems: how to reduce chemistry, in a practical way, to numerics; and how to avoid doing so and still benefit from theory." K. Wittel, S. P. McGlynn: Chem. Rev. 77, 745 (1977) Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- JENS SPANGET-LARSEN Department of Chemistry Phone: +45 46757711 Roskilde University (RUC) Fax: +45 46757721 POB 260, DK-4000 Roskilde, Denmark E-Mail: JSL@virgil.ruc.dk =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- From hillisch@imb-jena.de Thu Sep 5 08:53:29 1996 Received: from greco.imb-jena.de for hillisch@imb-jena.de by www.ccl.net (8.7.5/950822.1) id IAA29283; Thu, 5 Sep 1996 08:47:54 -0400 (EDT) Received: by greco.imb-jena.de (951211.SGI.8.6.12.PATCH1502/951211.SGI/hsk) for chemistry@www.ccl.net id OAA12726; Thu, 5 Sep 1996 14:48:22 +0200 From: "Alexander Hillisch" Message-Id: <9609051448.ZM12724@greco.imb-jena.de> Date: Thu, 5 Sep 1996 14:48:21 -0600 In-Reply-To: "CCL:Comp Chem & Drug Design Journals" (Sep 3, 11:03am) References: <960903110343.202148e9@dtpax2.ncifcrf.gov> X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: CCL:Comp Chem & Drug Design Journals Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Sep 3, 11:03am, wrote: > Subject: CCL:Comp Chem & Drug Design Journals > Dear CCLers: > > Has anyone of you compiled or seen a list of Journals which are > mainly devoted to Computational Chemistry and/or Drug Design? > Are the any web sites where I can find this? Related information > such as citation rate would be helpful. > Thanks. > > Leming Shi > shil@dtpax2.ncifcrf.gov Hallo CCLers! An extensive list of available online journals dealing with Biology/Biochemistry/Chemistry/Comp.Chem/Bioinformatics can be found at: http://www.imb-jena.de/journals.html The first link on this page points to: http://golgi.harvard.edu/journals.html ...another interesting list of journals. Regards Alex -- Alexander Hillisch Institute of Molecular Biotechnology Department of Molecular Biology Beutenbergstrasse 11 Phone: +49-3641-65-6203 D-07745 Jena Fax: +49-3641-65-6210 GERMANY Email: hillisch@imb-jena.de From mbskowro@cyf-kr.edu.pl Thu Sep 5 09:53:19 1996 Received: from info.cyf-kr.edu.pl for mbskowro@cyf-kr.edu.pl by www.ccl.net (8.7.5/950822.1) id IAA29435; Thu, 5 Sep 1996 08:55:17 -0400 (EDT) Received: from kinga.cyf-kr.edu.pl (kinga.cyf-kr.edu.pl [149.156.4.10]) by info.cyf-kr.edu.pl (8.7.5/8.7.5) with ESMTP id OAA04250 for ; Thu, 5 Sep 1996 14:54:28 +0200 (METDST) Received: (from mbskowro@localhost) by kinga.cyf-kr.edu.pl (8.7.5/8.7.3) id OAA04756 for chemistry@www.ccl.net; Thu, 5 Sep 1996 14:51:55 +0200 (METDST) From: Marek Skowronek Message-Id: <199609051251.OAA04756@kinga.cyf-kr.edu.pl> Subject: Force parameters from QM To: chemistry@www.ccl.net Date: Thu, 5 Sep 1996 14:51:54 +0200 (METDST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear Netters, I would like to ask you questions about the evaluation of force parameters from quantum mechanical computations. Here are my questions: 1. How to obtain PAPQMD program descriebed in JCC 1991 vol. 12, No. 6, 664-674? 2. Are there any other methods, programs to calculate force parameters from QM? I should be very grateful for any information, comments about these program, references. Thank you in advance. Marek Skowronek From tamasgunda@tigris.klte.hu Thu Sep 5 10:53:18 1996 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.7.5/950822.1) id JAA00148; Thu, 5 Sep 1996 09:53:33 -0400 (EDT) Message-Id: <199609051353.JAA00148@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Thu, 05 Sep 1996 15:50:52 EDT Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Thu, 5 Sep 1996 15:50:52 +1 Subject: book? Reply-To: tamasgunda@tigris.klte.hu Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Hi Netters, I know that my question does not strictly belong to computational chemistry, but maybe somebody could tell me the publisher of the book: Thomas Nogrady: Medicinal Chemistry (if I remember well the title) best wishes Tamas Gunda ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From heather@tripos.com Thu Sep 5 11:13:01 1996 Received: from gatekeeper.tripos.com for heather@tripos.com by www.ccl.net (8.7.5/950822.1) id KAA00247; Thu, 5 Sep 1996 10:10:49 -0400 (EDT) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id JAA22704 for <@gatekeeper.tripos.com:CHEMISTRY@www.ccl.net>; Thu, 5 Sep 1996 09:11:21 -0500 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (V1.3) id sma022702; Thu Sep 5 09:11:09 1996 Received: from 192.160.145.56 by elara via SMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for id JAA23424; Thu, 5 Sep 1996 09:11:34 -0500 Message-ID: <322EE131.6221@tripos.com> Date: Thu, 05 Sep 1996 09:18:25 -0500 From: Heather Hunter Reply-To: heather@tripos.com Organization: TRIPOS, Inc. X-Mailer: Mozilla 2.0 (Macintosh; I; 68K) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Alchemy 2000-European Tour Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Attend a once in a millennium event! ALCHEMY 2000 Chemical Discovery on your PC See the power of the new scientific technology for the desktop computer! Monday, 8 October Hilton Hotel, Heathrow Airport Tuesday, 9 October Etrop Grange Hotel, Manchester Airport Wednesday, 10 October Crossair Conference Center, Basel Airport Thursday, 11 October Frankfurt Airport Conference Center You are invited to a free half-day workshop on computational applications for chemical discovery with the new integrated ALCHEMY 2000 chemical discovery system. Learn how you can use your current chemistry software with this new, advanced system for chemical research. Discover new personal computing technologies for: =80 chemical property prediction =80 molecular structure analysis =80 accurate energy calculations =80 advanced graphics ALCHEMY 2000's optional add-on modules for special applications such as QSAR, polymer prediction, protein analysis and LogP will be discussed with examples and demonstrations. Register now for the ALCHEMY 2000 Preview! Name: ________________________________________ Affiliation ____________________________________ Address: _____________________________________ City: _________________ County: _______________ Country: __________________ Code: _____________ Tel: ______________________ Fax: ____________ Email: _____________________________________ For more information about these meetings, please contact: In the UK- Tel: 44-1908-507333, Fax: 44-1908-507444 email: lilian@tripos.com In Germany-Tel: 49-89-45-10-300, Fax: 49-89-45-10-3030 email: mbohl@tripos.com Refreshments and additional application materials will be provided. Confirmation and location details will be sent upon receipt of your registration. From jeremy@med.su.oz.au Thu Sep 5 11:36:57 1996 Received: from blackburn.med.su.oz.au for jeremy@med.su.oz.au by www.ccl.net (8.7.5/950822.1) id KAA00496; Thu, 5 Sep 1996 10:47:47 -0400 (EDT) Received: (jeremy@localhost) by blackburn.med.su.oz.au (8.6.11/8.6.4) id AAA08173 Fri, 6 Sep 1996 00:47:38 +1000 From: Jeremy R Greenwood Message-Id: <199609051447.AAA08173@blackburn.med.su.oz.au> Subject: Summary:G:SCRF and pKa To: chemistry@www.ccl.net Date: Fri, 6 Sep 1996 00:47:37 +1000 (EST) Cc: eldbjorg@chem.uit.no, tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de, grzesb@asp.biogeo.uw.edu.pl, arilahti@ra.abo.fi X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Greetings all, In response to my questions regarding the reliability of IPCM and SCRF methods in general for calculating energies of aqueous solvation, particularly for heterocyclic tautomers, and the ab initio estimation of pKa, I received several requests for summaries, but only one reply. Many thanks to Christopher Cramer for his excellent answer. His work with Donald Truhlar (JACS 1991,113,8305-8311; 1993,115,8810-8817) addresses my needs very specifically, and I will probably pursue AMSOL as an alternative to ab initio SCRF methods, as well as viewing any aqueous phase calculations with circumspection. Jeremy -- From cramer@maroon.tc.umn.edu Wed Sep 4 05:37:32 1996 Message-Id: <322c88f534e3002@maroon.tc.umn.edu> From: Christopher J Cramer Subject: Re: CCL:G:SCRF and pKa To: jeremy@med.su.oz.au (Jeremy R Greenwood) Date: Tue, 3 Sep 1996 14:37:24 -0500 (CDT) In-Reply-To: <199609031614.CAA16467@blackburn.med.su.oz.au> from "Jeremy R Greenwood" at Sep 4, 96 02:14:21 am X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 4978 Jeremy, > 1) Can someone point me in the direction of a study of, or give me an opinion > of, the reliablity of the IPCM model vs. other (SCRF) methods for calculating > solvation energies of species in dilute aqueous solution. I'm particularly > interested in species for which hydrogen bonding is likely to be significant, > and the comparative treatment of hydroxy vs. oxo tautomers. My preliminary > IPCM results consistantly indicate greater aqueous stabilisation of hydroxy > vs. oxo tautomers, apparently in contradiction both with published results > from other methods (FEP, Onsage, PCM) and generally accepted wisdom if I > understand correctly. Awful (IPCM that is). The trouble is, IPCM calculates only the electrostatic part of the solvation free energy (and doesn't necessarily do a terribly good job of that -- the method remains unpublished and largely untested to the best of my knowledge). However, for a neutral molecule with hydrophilic functional groups, other components of the solvation free energy may be quite large. Note that Onsager is even worse, since not only does it restrict itself to the electrostatics, but it truncates the molecular electronic multipole distribution at the dipole term. PCM is also only electrostatics unless a correction is made a la Tomasi. FEP includes all solvation components by virtue of the force field, but cannot account for quantum mechanical polarization of the wave function by the medium other than by parameterization of the two-body force field. > 2) I'm interested in the state of the art for the ab initio calculation > of pKa. I'd greatly appreciate comments & suggestions for methodology, > or pointers to recent literature. Bottom line is that it is tremendously difficult. Most of the work in this area has come out of the biological arena with a focus on the titration state of proteins. Most of the work has been classical, not quantum mechanical. Finite difference Poisson(-Boltzmann) methods have been studied most carefully. Again, no accounting for non-electrostatic effects has been made as far as I know. I don't have references handy, but names like Honig, Gilson, Rashin, Pettit, Nicholls, Karplus, Scheraga, etc. come to mind. For organic molecules, the expert system SPARC, courtesy of Butch Carreira at the Univ. of Georgia and Sam Karickhoff at EPA Athens is pretty hard to beat -- I think they published those results somewhere recently. I believe SPARC also has a Web site, and calculation of pKa's over the internet is either already active or promised for the very near future (as long as you know how to represent your molecule as a SMILES string). > A means of attacking pKa with SCRF I'm considering: in order to make > most use of cancellation of systematic error, modelling the overall > reaction: > HA + OH- -> A- + H2O > Good estimates of the gas-phase deltaG of reaction should be calculable, > using Hartree-Fock frequencies and correllated theories with diffuse > functions for energies. An accurate estimate of deltaG in dilute aqueous > solution at 298K should lead to pKa. How best to go from the former to the > latter? We've done the parent reaction many times, and it's a bit scary. The experiment is well known. To get a good theoretical number requires at least an augmented polarized valence quadruple zeta basis (primarily because hydroxide is so hard to do) and correlated theory. Not cheap! > IF (from question 1) the IPCM model (or other SCRF) gives reasonable > relative aqueous solvation single point energies from gas phase geometries, > could these be simply be used to correct the gas-phase free energies to > determine an aqueous phase free energy of reaction and hence pKa with any > degree of confidence? In my personal opinion, you'll never be able to hope for better than +/- 6 kcal/mol (actually, bigger than that if you don't plan to include non-electrostatic effects. > Alternatively, as opposed to single point calculations, optimisation and > frequency calculations could be performed with SCRF for aqueous solution, > and from these, the free energy of reaction in solution derived and hence > pKa. However, Gaussian94 only offers these calculations for the Onsager > model using uncorrelated theories, and I have my doubts as to how well > this would handle such systems. As you suspect, they'd be terrible. The problem is really not trivial. We published a paper a few years back discussing all of the above issues at some length for a series of isoxazole heterocycles. It is JACS 1993, 115, 8810 (Solvation Effects on Heterocyclic Equilibria in Aqueous Solution). You might find it of interest. Chris -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-7541 cramer@maroon.tc.umn.edu http://pollux.chem.umn.edu/~cramer From smb@smb.chem.niu.edu Thu Sep 5 11:53:21 1996 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.7.5/950822.1) id LAA00840; Thu, 5 Sep 1996 11:31:14 -0400 (EDT) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA08554 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net>); Thu, 5 Sep 1996 10:31:14 -0500 Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA20631; Thu, 5 Sep 96 09:41:17 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA10684; Thu, 5 Sep 96 09:41:16 -0500 Received: by smb.chem.niu.edu (940816.SGI.8.6.9/940406.SGI) for CHEMISTRY@www.ccl.net id JAA00880; Thu, 5 Sep 1996 09:40:58 -0500 Date: Thu, 5 Sep 1996 09:40:58 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <199609051440.JAA00880@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: ECCC-3 Reminder This is just a reminder that the deadline for submission of abstracts for the Third Electronic Computational Chemistry Conference is Sep. 30, 1996. Full details on the conference are available at http://hackberry.chem.niu.edu/ECCC3 Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From schrecke@zinc.chem.ucalgary.ca Thu Sep 5 12:53:22 1996 Received: from zinc.chem.ucalgary.ca for schrecke@zinc.chem.ucalgary.ca by www.ccl.net (8.7.5/950822.1) id MAA01098; Thu, 5 Sep 1996 12:28:23 -0400 (EDT) From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA20182; Thu, 5 Sep 1996 10:03:30 -0600 Message-Id: <9609051603.AA20182@zinc.chem.ucalgary.ca> Subject: Dirac's dictum -- once more To: jsl@virgil.ruc.dk (Jens Spanget-Larsen) Date: Thu, 5 Sep 1996 10:03:30 -0600 (MDT) Cc: chemistry@www.ccl.net In-Reply-To: <45E9EE7E9D@virgil.ruc.dk> from "Jens Spanget-Larsen" at Sep 5, 96 01:07:33 pm Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) Organization: Department of Chemistry, University of Calgary X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear Jens, o.k., I was, so far, too lazy to type the mentioned other paragraph. But since you ask for it, here it is: "The general theory of quantum mechanics is now almost complete, the imperfections that still remain being in connection with the exact fitting of the theory with relativity ideas. These give rise to difficulties only when high-speed particles are involved, and are therefore of no importance in the consideration of atomic and molecular structure in which it is, indeed, usually sufficiently accurate if one neglects relativity variations of mass with velocity and assumes only Coulomb forces between the various electrons and atomic nuclei." [same reference] Pyykko has a nice little discussion as to why Dirac is wrong here (P.Pyykko, Chem.Rev.1998,88,563). This paper is also the place where I read the "dictum" for the first time. Another question is, of course, whether "the general theory of quantum mechanics" is (almost) complete by now or not. I have heard all kinds of opinions on this question. Yours, Georg -- ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== From segalemb@usp.br Thu Sep 5 14:53:22 1996 Received: from spider.uspnet.usp.br for segalemb@usp.br by www.ccl.net (8.7.5/950822.1) id OAA01671; Thu, 5 Sep 1996 14:41:40 -0400 (EDT) Received: from galembeck.ffclrp.usp.br ([143.107.194.43]) by spider.uspnet.usp.br (8.7.2/MAIL-CCE2.0) id PAA82220 Message-ID: <322F03C0.D79@usp.br> Date: Thu, 05 Sep 1996 15:42:08 -0200 From: Sergio Emanuel Galembeck Reply-To: segalemb@usp.br Organization: Departamento de Química-FFCLRP-USP X-Mailer: Mozilla 3.0b6Gold (Win95; I) MIME-Version: 1.0 To: Computational Chemistry List Subject: M93: problems in graphics subroutines Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, When I tried to install the graphics subroutines of MOPAC93R2 (bz, density, etc.) in a IBM RS6000 I had problems in linking object files.We compile all the routines with sucess. In linking with xlf the external reference xwin was not found, despiste the object (xdrvr.c) that contains this routine was ok. What is happening? Thank you, Sergio From bear@ellington.pharm.arizona.edu Thu Sep 5 19:53:22 1996 Received: from ellington.pharm.arizona.edu for bear@ellington.pharm.arizona.edu by www.ccl.net (8.7.5/950822.1) id TAA04037; Thu, 5 Sep 1996 19:32:44 -0400 (EDT) Received: by ellington.pharm.arizona.edu (940816.SGI.8.6.9/920502.SGI) for chemistry@www.ccl.net id QAA16787; Thu, 5 Sep 1996 16:32:41 -0700 Date: Thu, 5 Sep 1996 16:32:41 -0700 From: bear@ellington.pharm.arizona.edu (Soaring Bear) Message-Id: <199609052332.QAA16787@ellington.pharm.arizona.edu> To: chemistry@www.ccl.net Subject: CCL:Mopac-conjugated system Hello: My question concerns using MOPAC to calculate charge distribution in a conjugated system, like this: O + || NR2 // \ /\ /\ /H // \/ \ / \/ | || N | || \\ // \\ / I'm finding that putting various substituents around the ring at various positions does NOT affect the charge on the benzylic carbonyl. The carbon & oxygen keep coming up within a couple hundredths of a charge even though there ought to be some conjugation/resonance with the ring and substituents. The MOPAC parameters I'm using (left over from previous work) are: AM1 Pulay ESP XYZ Charge=1 GEO-OK My question is: Is there some other set of commands that would work better with this system? thankyou, Soaring Bear _____ ____ bear@ellington.pharm.arizona.edu * ___) * _ \ http://ellington.pharm.arizona.edu/~bear : (___ : |_) : Cyber-Chemist: cancer drug design topo-O O-topo \___ \ | _ < Molecular & Nutritional Biochemist 5'. : : .*** ___) : | |_) : Herbs, Nutrition, Natural Dentistry |'*. .*'| | (_____/oaring |____/ear, UA New Pharmacy 404, Tucson 85721 | | *.,* | | | 3'*,DNA helix| *' '***' '**' From Tanaka_Toshimasa@takeda.co.jp Thu Sep 5 22:53:24 1996 Received: from ineto.takeda.co.jp for Tanaka_Toshimasa@takeda.co.jp by www.ccl.net (8.7.5/950822.1) id WAA04592; Thu, 5 Sep 1996 22:26:56 -0400 (EDT) From: Received: from inetmi.inet.takeda.co.jp by ineto.takeda.co.jp (8.6.12+2.5W/4.03) id LAA08830; Fri, 6 Sep 1996 11:21:41 +0900 Received: from ineti.inet.takeda.co.jp by inetmi.inet.takeda.co.jp (8.6.12+2.5W/4.03) id LAA14541; Fri, 6 Sep 1996 11:21:30 +0900 Received: from po_osaka by ineti.inet.takeda.co.jp (8.6.12+2.5W/4.03) id LAA17415; Fri, 6 Sep 1996 11:22:32 +0900 Received: from by takeda.co.jp with SMTP (1.38.193.5/16.2) id AA07160; Fri, 6 Sep 1996 11:28:11 +0900 X-Openmail-Hops: 1 Date: Fri, 6 Sep 96 11:27:34 +0900 Message-Id: Subject: Software from SGI PS to Mac PS? Mime-Version: 1.0 To: chemistry@www.ccl.net Content-Type: text/plain; charset=US-ASCII; name="********************" Content-Transfer-Encoding: 7bit Dear All, Does anyone know of a free or shareware that can convert a SGI postscript file to a macintosh postscript one? When I used "Mac GS Viewer" it created a PICT file from a SGI PS, but I could't know how to make a postscript file for mac. I appreciate your any advices. best wishes xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx Toshimasa TANAKA Molecular Chemistry Laboratory Pharmaceutical Research Division Takeda Chemical Industries, LTD. E-Mail Tanaka_Toshimasa@takeda.co.jp xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx From dulles@msi.umn.edu Thu Sep 5 23:53:24 1996 Received: from s1 for dulles@msi.umn.edu by www.ccl.net (8.7.5/950822.1) id XAA04709; Thu, 5 Sep 1996 23:03:10 -0400 (EDT) Received: from i2.msi.umn.edu (dulles@i2.msi.umn.edu [128.101.27.52]) by s1 (8.7.5/8.6.9) with SMTP id WAA29211 for ; Thu, 5 Sep 1996 22:02:39 -0500 (CDT) Date: Thu, 5 Sep 1996 22:03:10 -0500 (CDT) From: Fred Dulles To: chemistry@www.ccl.net Subject: Historical background, was CCL:Dirac's dictum In-Reply-To: <9609051603.AA20182@zinc.chem.ucalgary.ca> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 5 Sep 1996 schrecke@zinc.chem.ucalgary.ca wrote: > Dear Jens, > > > [same reference] > > Another question is, of course, whether "the general theory of quantum > mechanics" is (almost) complete by now or not. I have heard all kinds of opinions > on this question. > By way of adding a bit of historical context to this question, it's worth noting that at this point in time relatively little was known about the nucleus (or smaller paticles and related forces), at least as compared to what was found later. I believe the neutron for example was discovered a bit later in 1930. So Dirac might have altered his view as things developed. I don't know if he did in fact. Alternatively, if this is a discussion of the Copenhagen interpretation (or QED), I will stay out of it, thanks. -Fred Dulles > Yours, Georg -- Fred Dulles, Ph.D. dulles@msi.umn.edu Laboratory Manager, phone: 612/624-9504 FAX: 612/ 624-8861 University of Minnesota Supercomputer Institute (PGP key via finger) Basic Sciences Laboratory http://www.ima.umn.edu/~dulles