From ccl@www.ccl.net Sun Feb 23 03:32:03 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id DAA02023; Sun, 23 Feb 1997 03:02:12 -0500 (EST) Received: from pasteur.sc.ucl.ac.be for drossart@cico.ucl.ac.be by bedrock.ccl.net (8.8.3/950822.1) id DAA21633; Sun, 23 Feb 1997 03:02:09 -0500 (EST) Received: from drossart.cico.ucl.ac.be by pasteur.sc.ucl.ac.be (5.x/SMI-SVR4) id AA11814; Sun, 23 Feb 1997 09:02:58 +0100 Message-Id: <330FE792.3D89@cico.ucl.ac.be> Date: Sun, 23 Feb 1997 07:45:38 +0100 From: DROSSART Claude Reply-To: drossart@cico.ucl.ac.be Organization: U.C.L. - CICO - Chop X-Mailer: Mozilla 3.0 (Win95; I) Mime-Version: 1.0 To: "CICO/chop-M. C.Drossart" Subject: ESOR VI - Update Content-Type: multipart/mixed; boundary="------------7D6678394693" Content-Transfer-Encoding: 8bit This is a multi-part message in MIME format. --------------7D6678394693 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit -- Avec les meilleurs sentiments de Claude Drossart, Universite catholique de Louvain CICO-Chop-Laboratoire de Photochimie 1, place Pasteur, 1348-Louvain la Neuve (Wallonie-Belgique) tel: 32-(0)10-472714/ fax: 32-(0)10-473009 http://www.chim.ucl.ac.be/CHIM/CICO/chop.html --------------7D6678394693 Content-Type: text/plain; charset=us-ascii; name="esor2cir.txt" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="esor2cir.txt" Notes:- This message is being sent to multiple lists; pardon me if you receive it more than once. - We attach the greatest value to Exhibit and Sponsorship opportunities. - Please help us to publicize ESOR VI by forwarding and/or posting this announcement on bulletin boards, list-servs, www sites, newsletters, society publication calendars and your own distribution lists. Thank you for your interest, help and cooperation ! ESOR-VI ------- 6th European Symposium on Organic Reactivity All details on http://www.chim.ucl.ac.be/CHIM/ESOR.html (!case sensitive) Louvain-la-Neuve 24 - 29 July 1997 _______________________________________ The Catholic University of Louvain, located in the Belgian city of Louvain la Neuve, will host the next conference entitled "European Symposium on Organic Reactivity". This will be the sixth edition of a series of successful meetings held in Paris (1987), Padova (1989), Göteborg (1991), Newcastle-upon-Tyne (1993) and Santiago de Compostela (1995). Location ________ Louvain-la-Neuve is located about 30 km south of Brussels in the french-speaking part of Belgium. The Conference site will be part of the academic facilities of the Catholic University of Louvain (U.C.L.). Scientific Programme ____________________ The meeting will be devoted to all aspects of physical organic chemistry. The conference programme will focus on three main topics : 1. Mechanisms and reactivity in organic, bioorganic and organometallic chemistry, including theoretical approaches 2. Photochemical and electron transfer activation processes 3. Molecular recognition and enzyme mechanism. The programme will include 12 plenary lectures, two parallel sessions with their own invited lectures. A limited number of oral presentations will be selected among the submitted contributions. Two separate poster sessions are planned on Friday afternoon and Monday afternoon with comfortable discussion times. The Journal of Physical Organic Chemistry will devote an issue to the publication of proceedings of the Symposium. Active participants are invited to submit their communications as short papers (4 pages in the Journal) to be included in this issue. Manuscripts (~10 pages) should be typed double-spaced; an original and three copies, each one accompanied by artwork should be supplied. They will be collected during the symposium and will be evaluated by reviewers. Plenary lectures ________________ Twelve well-known scientists hace agreed to give Plenary Lectures on the following topics : V. Balzani,University of Bologna, Italy, Supramolecular photochemistry. S.J. Benkovic,The Pennsylvania State University, USA, Perspective on biocatalysis. F. Diederich,Swiss Federal Institute of Technology, Zurich, From supramolecular chemistry to medicinal chemistry. J.B. Engberts,University of Groningen, The Netherlands, Vesicles formed from synthetic amphiphiles. Fusogenic behavior and applications as drug carrier systems. J. Fréchet,California University - Berkeley, USA, Designing for novel macromolecular architectures:from concept to applications. B.Giese,University of Basel, Switzerland, Reactivity of DNA radicals. Y. Kishi,Harvard University, USA, Synthetic studies in the field of natural product chemistry. H. Mayr,Technische Hochschule Darmstadt, Germany, Linear free enthalpy relationship : a powerful tool for the design of organic or organometallic syntheses. R. Noyori,Nagoya University, Japan, Asymmetric hydrogenation : mechanistic aspects. M. Poliakoff,University of Nottingham, U.K., Intermediates in organometallic chemistry. P. von Rague Schleyer,University of Erlangen-Nürnberg, Germany, Organic reactivity and computational chemistry. I. Willner,The Hebrew University of Jerusalem, Israel, Electroenzymes, photoenzymes and command surfaces - Tailored assemblies for optobioelectronic devices. Invited Lectures: two parallel sessions A & B ________________ Session A C. Amatore (Ecole Normale Supérieure, France), Homogeneous catalysis by Palladium complexes and electrochemistry. P. Chen (E.T.H. Zurich, Switzerland), A physical organic journey from carbenes and biradicals to drug design and catalysis. J.P. Guthrie (Western Ontario University, Canada), Predicting the rates of organic reactions: a simple model using multidimensional Marcus theory. P.M. Maitlis (Sheffield University, UK), New explorations in metal catalysed reactions. A.-F. Noels (Université de Ličge, Belgium), From olefin cyclopropanation to olefin metathesis through catalyst engineering. Applications to fine organic synthesis and to polymer chemistry. H.-U. Siehl (Ulm Universität, Germany), New results on quantum chemical and experimental NMR investigations of carbocations. S. Steenken (Max Planck Institut Mülheim, Germany), Generation of carbenium ions by protonation of photochemically produced carbenes and ylides - their reactivities with nucleophiles. O. Wennerström (Chalmers Univ.Gothenburg, Sweden), Can one photon rearrange many cis double bonds ?. M. Yanez (Universidad Autonoma de Madrid, Spain), Some anomalous reactivities in the gas phase. An MO theory rationalization. Session B E. Baciocchi (Univ.Roma la Sapienza, Italy), Mechanistic aspects of oxidation reactions promoted by cytochrome P-450 and peroxydases. D.R. Boyd (Queens University Belfast, North Ireland), Asymmetric oxidation: the dioxygenase-catalysed route. N.E. Geacintov (New-York University, USA), Reactivities of mutagenic metabolites of polycyclic aromatic hydrocarbons with DNA: structural, photochemical and biological consequences. J.F. Kirsch (California University - Berkeley, USA), Genetic engineering approaches to enzyme design and mechanistic analysis. A. Marquet (Université Paris 6, France), In vivo formation of C-S bonds: radical chemistry under reducing-conditions. J. Périé (Université de Toulouse, France), Glycolytic enzymes: mechanistic studies and posible targets for new leads against parasitic diseases. D.N. Reinhoudt (Twente Universiteit, The Netherlands), Aspects of supramolecular chemistry. J.P. Richard (University at Buffalo, USA), Mechanistic imperatives for enzymatic catalysis of aldol condensation and aldose-ketose isomerization reactions. Social Events _____________ The social programme for Conference participants includes the following events : Thursday : Welcome drink and get-together sandwich buffet at lunchtime Thursday evening : Concert Friday evening : Belgian Cheese and Beer party at the end of the poster session Sunday afternoon : Excursion to Brussels (New Art Horta, exhib.P.Delvaux, brewery) Monday evening : Conference Dinner A Programme for accompanying participant has been arranged for the whole conference period. Have a trip into Belgium by: http://belgium.fgov.be http://W3.win-uk.net/~belganet Registration fees ( BEF Belgian francs) _________________ -before April 15, Normal 10 000, Industry 15 000, Student 5 000, Accompanying partic. 2 000 -after April 15, Normal 12 500, Industry 18 000, Student 6 000, Accompanying partic. 2 000 Acomodations ____________ Hotel reservation will be handled by LD Organisation (Mrs Lydie Differding) route de Blocry 55, 1348-Louvain la Neuve (Belgium), tel & fax: 32-(0)10.454777, Email: lydie.differding@skynet.be Details are on Esor Webpage. Organizing Committees _____________________ Local Organizing committee -------------------------- Chairmen :Prof. J. Fastrez and Prof. L. Ghosez (U.C.L., Louvain la Neuve) Conference Secretary :Prof. M. Devillers (U.C.L., Louvain la Neuve) Administration :Ing. C. Drossart (U.C.L., Louvain la Neuve) Members : Dr. O. B Nagy (U.C.L., Louvain la Neuve) Prof. P. De Clercq (R.U.G., Gent) Prof. F. De Schryver (K.U.L., Leuven) Prof. L. Hevesi, (F.U.N.D.P., Namur) Prof. F. Kirsch-Demesmaeker (U.L.B., Brussels) Prof. A. Laschewsky (U.C.L., Louvain la Neuve) Prof. J. Marchand-Brynaert (U.C.L., Louvain la Neuve) Prof. J.-P. Soumillion (U.C.L., Louvain la Neuve) International Advisory Committee -------------------------------- Prof. P. Ahlberg (Chairman, Göteborg, Sweden) Dr. M. Eckert-Maksic (Zagreb, Croatia) Prof. J. Engberts (Groningen, Netherlands) Dr. R. Leis (Santiago de Compostela, Spain) Dr. H. Maskill (Newcastle upon Tyne, England) Prof. R. More O'Ferrall (Dublin, Ireland) Prof. P. Müller (Genčve, Switzerland) Prof. M. Page (Huddersfield, England) Prof. Z. Rappoport (Jerusalem, Israel) Prof. M.-F. Ruasse (Paris, France) Prof. G. Scorrano (Padova, Italy) Prof. U. Siehl (Ulm, Germany) Sponsorship ----------- Université catholique de Louvain D.S.M. Research, The Netherlands EG & G Instruments, Benelux Eurobug Computers Belgium Exxon Chemical Europe FUJI Film Belgium - Cinébel Wavre Belgium Group Tessenderlo Chemie Belgium Institut de Recherche P.FABRE, France Interbrew Janssen Pharmaceutica Research Foundation, Belgium Procter & Gamble Sigma-Aldrich-Fluka, Belgium Thermo Separation Products Belgium (T.S.P.) Union Chimique Belge VEL Belgium For further information, please refer to the Scientific Secretariat of the Conference : Prof. M. Devillers,ESOR-VI Conference Secretary Catholic University of Louvain Laboratory of Inorganic and Analytical Chemistry 1 place Louis Pasteur, B-1348 Louvain la Neuve , Belgium Tel. : 32-10 47 28 27 Fax : 32-10 47 28 36 e-mail : devillers@inan.ucl.ac.be or get a moment to see our page maintained by Claude Drossart at: http://www.chim.ucl.ac.be/CHIM/ESOR.html To receive the Application Form for this Symposium, please print and fill in the following form, send it to the Conference Secretary ( or an Email with the same information). DO NOT SEND YOUR REPLY TO THE LIST ! _______________________________________________________________ Title : Prof. - Dr. - Mr. - Mrs. (circle when applicable or cross out useless mention) Name : ____________________________________________________________ First Name : ____________________________________________________________ Institution : ____________________________________________________________ Address : ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ tel:_________________ fax:_____________________ e-mail:__________________________________________ I intend to present a short contribution preferably as oral presentation preferably as a poster I have no preference between oral and poster presentation --------------7D6678394693-- From ccl@www.ccl.net Sun Feb 23 17:25:06 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id QAA05105; Sun, 23 Feb 1997 16:42:19 -0500 (EST) Received: from mailrelay1.cc.columbia.edu for shenkin@still3.chem.columbia.edu by bedrock.ccl.net (8.8.3/950822.1) id QAA04629; Sun, 23 Feb 1997 16:42:19 -0500 (EST) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailrelay1.cc.columbia.edu (8.8.5/8.8.5) with SMTP id QAA08484; Sun, 23 Feb 1997 16:42:14 -0500 (EST) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) id QAA14805; Sun, 23 Feb 1997 16:42:13 -0500 Date: Sun, 23 Feb 1997 16:42:13 -0500 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <199702232142.QAA14805@still3.chem.columbia.edu> To: chemistry@ccl.net, William Welsh Subject: Re: CCL:X-Window Emulators > From chemistry-request@www.ccl.net Sun Feb 23 09:07:58 1997 > Can someone recommend any X-Window Emulators for Pentium PCs that will > support the following application programs running on SGI Indys, Indigos, > and O2 workstations? > > Cerius-2 Insight/Discover Spartan Sybyl > Macromodel For some of these, you need an emulator (Xserver) that will support the GLX extensions and OpenGL. I believe Hummingbird has such a product. MacroModel is still an IrisGL application, so the best you'll be able to do is run our X version, which doesn't give you as many graphics options as the GL version. But it ought to work with about any X emulator. Hope this helps, -P. ** Religion is OK, if practiced behind closed doors by consenting adults ** * Peter S. Shenkin; Chemistry, Columbia U.; 3000 Broadway, Mail Code 3153 * ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** MacroModel WWW page: http://www.cc.columbia.edu/cu/chemistry/mmod/mmod.html From toukie@zui.unizh.ch Mon Feb 24 02:28:29 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id BAA06636; Mon, 24 Feb 1997 01:29:40 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA30640; Tue, 25 Feb 1997 07:35:18 +0100 Message-Id: <1.5.4.32.19970224063123.00664144@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 24 Feb 1997 07:31:23 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: ? re expt'l conformations Cc: toukie@zui.unizh.ch Dear Colleagues; For some work in which I am engaged, I am seeking some _experimental_ data relating to molecular conformations. I found some of the information I need during a manual search of Chemical Abstracts, but some important data still eludes me. So perhaps some knowledgeable person reading this posting might me able to help me: (a) I need experimental values for the dihedral angles C(H3)-C(O)-C(ar)-C(ar) for ortho-, meta-, and/or para-acetylphenol, preferably in the gas phase. (I found some information about acetophenone and salicylaldehyde, not not about acetylphenols in particular.) (b) I need experimental data relating to the conformation, especially (but not exclusively) the gas phase conformation, of (1) cyclohexylbenzene (2) cyclohexyloxybenzene (3) o-, m-, and/or p-cyclohexyloxyphenol (4) cyclohexylmethylbenzene (5) cyclohexylmethoxybenzene (6) o-, m-, and/or p-cyclohexylmethoxyphenol (7) diphenylmethane (I found very conflicting values in the old chemical literature) (8) benzyloxybenzene (9) o-, m-, and/or p-benzyloxyphenol (c) MM and QM projections indicate that in the gas phase the alkyl chains of alkylbenzenes and alkylphenols, and of alkoxybenzenes and alkoxyphenols, will be in an extended all-trans conformation. Is anyone aware of experimental studies to confirm these theoretical results? If anyone knows of any useful references pertinent to (a), (b), and/or (c), kindly share them with me at your earliest convenience. Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From anti!anti.irkutsk.su!uucp@irnet.ru Mon Feb 24 04:25:15 1997 Received: from irnet.ru for anti!anti.irkutsk.su!uucp@irnet.ru by www.ccl.net (8.8.3/950822.1) id EAA11960; Mon, 24 Feb 1997 04:08:41 -0500 (EST) Received: from anti.UUCP (uuanti@localhost) by irnet.ru (8.7.3/8.7.3) with UUCP id RAA05705 for chemistry@www.ccl.net; Mon, 24 Feb 1997 17:01:52 +0800 (ISK) X-Authentication-Warning: irnet.ru: uuanti set sender to anti!anti.irkutsk.su!uucp using -f Received: by anti.irkutsk.su (UUPC/@ v6.14g, 06Jun95) id AA25720; Mon, 24 Feb 1997 15:28:52 +0800 (IRK) To: chemistry@www.ccl.net References: <01IFN62TGWXQ000J6Y@APSU01.APSU.EDU> Message-Id: Organization: ANGARSK TECHNOLOGICAL INSTITUTE From: "Leonid B. Krivdin" Date: Mon, 24 Feb 97 15:28:51 +0800 X-Mailer: BML [MS/DOS Beauty Mail v1.36h] Subject: Re: CCL:M:removing dummy atoms Lines: 31 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > Does anyone have a suggestion for removing dummy atoms to facilitate > display of MOPAC file in PCmodel. > > thanks, > Rudy Gostowski Dear Rudy: I think that PCM should display your MOPAC output file in the form of molecular structure with dummy atoms as well. Just remove the begining of MOPAC output file yourfile.arc leaving MOPAC keywords, title, blank line and final geometry matrix of internal coordinates. After editing download the resulted file yourfile.pcm into PCM and have your structure on the screen. Sorry, if I am not right. Rgds, LBK. *************************************************** Dr Leonid B. Krivdin Professor of Chemistry Angarsk Technological Institute 60 Chaikovsky Ave. Angarsk 665835, Russia E-mail: krivdin@anti.irkutsk.su *************************************************** From ccl@www.ccl.net Mon Feb 24 13:25:18 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id MAA15433; Mon, 24 Feb 1997 12:58:48 -0500 (EST) Received: from amy.bc.edu for inouye@amy.bc.edu by bedrock.ccl.net (8.8.3/950822.1) id MAA02475; Mon, 24 Feb 1997 12:58:46 -0500 (EST) Received: by amy.bc.edu (5.65/Ultrix3.0-C) id AA00478; Mon, 24 Feb 1997 12:56:44 -0500 Date: Mon, 24 Feb 1997 12:56:44 -0500 From: inouye@amy.bc.edu (Hideyo Inouye) Message-Id: <9702241756.AA00478@amy.bc.edu> To: chemistry@ccl.net, wwelsh@jinx.umsl.edu Subject: Re: CCL:X-Window Emulators Cc: inouye@amy.bc.edu http://tnt.microimages.com/www/html/freestuf/mixdlfrm.htm Some on the usenet talked about MI/X (free X server for the Mac and PC). Re. performance I merely checked the gnuplot only between the Mac at home and the Unix at lab. - h From slawek@alchmist.scs.uiuc.edu Tue Feb 25 02:25:27 1997 Received: from labrador.scs.uiuc.edu for slawek@alchmist.scs.uiuc.edu by www.ccl.net (8.8.3/950822.1) id CAA20461; Tue, 25 Feb 1997 02:02:28 -0500 (EST) Received: from squirrel.scs.uiuc.edu (squirrel.scs.uiuc.edu [130.126.227.52]) by labrador.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id BAA15730 for ; Tue, 25 Feb 1997 01:02:57 -0600 (CST) Received: by squirrel.scs.uiuc.edu with Microsoft Mail id <01BC2380.93749B50@squirrel.scs.uiuc.edu>; Wed, 26 Feb 1997 01:01:19 -0600 Message-ID: <01BC2380.93749B50@squirrel.scs.uiuc.edu> From: "Slawomir Z. Janicki" To: "'chemistry@www.ccl.net'" Subject: Re: Pentium Pro 200 vs. Pentium 200 Date: Wed, 26 Feb 1997 01:01:18 -0600 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Also, try to get the chip that has 512 kB cache. They are more expensive, but the cache will make quite a difference with a 32-bit OS. For the same reason, stay away from the new 233MHz PPro (Klamath). The on-chip cache has been dropped! Stay with the 200MHz PPro. Slawek Janicki slawek@alchmist.scs.uiuc.edu P.S. Has anybody tried the new Cheetah drives from Seagate? Are they any better than the Barracudas? ---------- From: chemistry-request Sent: Wednesday, February 19, 1997 1:54 PM To: chemistry Subject: CCL:Pentium Pro 200 vs. Pentium 200 The Pentium Pro series of CPU's executes floating point instructions more efficiently (in fewer clock cycles) than the corresponding speed Pentium. The Pro vs. regular Pentium difference is greater with floating point than integer or compare instructions. If you are looking to buy a computer for ab intio QM calculations, get a Pentium Pro. I believe that running the Linux version of Gaussian will give you the best throughput. Getting an Ultra-Wide SCSI disk will help also. Some types of post-SCF calculations are heavily I/O bound. From anina01@iona.cryst.bbk.ac.uk Tue Feb 25 05:25:27 1997 Received: from iona.cryst.bbk.ac.uk for anina01@iona.cryst.bbk.ac.uk by www.ccl.net (8.8.3/950822.1) id EAA21522; Tue, 25 Feb 1997 04:32:42 -0500 (EST) Received: from jura.cryst.bbk.ac.uk by iona.cryst.bbk.ac.uk; (5.65v3.2/2.1/09Sep96-1332PM) with SMTP id <9702250933.AA23009@iona.cryst.bbk.ac.uk>; Tue, 25 Feb 1997 09:33:25 GMT Received: from localhost by jura.cryst.bbk.ac.uk (931110.SGI) id AA11585; Tue, 25 Feb 97 09:33:24 GMT Date: Tue, 25 Feb 1997 09:33:24 +0000 (GMT) From: Alex Ninaber X-Sender: anina01@jura.cryst.bbk.ac.uk To: ccl Subject: CCL: Ewald problems while compiling Amber for Linux Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am having problems compiling Amber for Linux with f2c. The compilation produces errors in the FFT part. Anyone experienced simular problems? Without the Ewald option turned on it all works fine. Alex Ninaber From yuan@nka1.med.uc.edu Tue Feb 25 07:25:29 1997 Received: from nka1.med.uc.edu for yuan@nka1.med.uc.edu by www.ccl.net (8.8.3/950822.1) id HAA22290; Tue, 25 Feb 1997 07:24:25 -0500 (EST) Received: from localhost by nka1.med.uc.edu via SMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) id HAA06252; Tue, 25 Feb 1997 07:24:04 -0500 Date: Tue, 25 Feb 1997 07:24:04 -0500 (EST) From: Jie Yuan To: "Slawomir Z. Janicki" cc: "'chemistry@www.ccl.net'" , chemistry-request@www.ccl.net, Jie.Yuan@UC.Edu Subject: Re: CCL:G:Pentium Pro 200 vs. Pentium 200 In-Reply-To: <01BC2380.93749B50@squirrel.scs.uiuc.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > Also, try to get the chip that has 512 kB cache. They are more expensive, > but the cache will make quite a difference with a 32-bit OS. For the same > reason, stay away from the new 233MHz PPro (Klamath). The on-chip cache > has been dropped! Stay with the 200MHz PPro. I think Intel will add cache in the ppro chip later this year. So, there is still hope, if you can wait ... :-) Jie -- Jie Yuan, PhD - U. of Cincinnati - Dept. of Pharmacology & C.B. -- == POBox 670575, Cin., OH 45267-0575 = 513-558-2352 = x-1169 (fax) == == www.uc.edu/~yuanj = Jie.Yuan@UC.edu = using Pine (Irix5.3) == == PGP key: finger -l yuanj@ucunix.san.uc.edu == From Gerald.Loeffler@univie.ac.at Tue Feb 25 08:25:30 1997 Received: from mailbox.univie.ac.at for Gerald.Loeffler@univie.ac.at by www.ccl.net (8.8.3/950822.1) id HAA22428; Tue, 25 Feb 1997 07:45:55 -0500 (EST) Received: from indigo (indigo.imp.univie.ac.at [131.130.80.4]) by mailbox.univie.ac.at (8.8.4/8.8.4) with SMTP id NAA40090; Tue, 25 Feb 1997 13:45:41 +0100 Sender: gerald@mailbox.univie.ac.at Message-ID: <33135D74.4487@univie.ac.at> Date: Tue, 25 Feb 1997 13:45:24 -0800 From: Gerald Loeffler Organization: I.M.P. X-Mailer: Mozilla 3.01 (X11; I; IRIX 6.2 IP20) MIME-Version: 1.0 To: Computational Chemistry List CC: campagne@incm.u-nancy.fr, Gerald Loeffler Subject: SUMMARY: Approximate Water Treatment in MD Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, some time ago I asked "Which kind of approximate treatment of water in MD-simulations of solvated systems have you used or do you know of?" I'm very grateful to M.L.C.E. Kouwijzer, Michael Hartmann, Peter S. Shenkin, Fernando Luis Barroso da Silva, Tom Simonson who took the time to answer to my question, and offered the following solutions: 1) CHEAT95 is a force-field that implicitely includes solvent effects: a) M.L.C.E. Kouwijzer and P.D.J. Grootenhuis, J. Phys. Chem 99, 13426-13436 (1995). b) http://www.biosym.com/support/quanta/cheat95.html 2) Kowall et al. deal with MD simulations of the water exchange reaction of lanthanide ions: a) Kowall, Foglia, Helm and Merbach, Chem. Eur. J. (1996), 2, 285-294 3) GB/SA is an implicit solvent model that is for instance implemented in the Molecular Modelling package MacroModel (http://www.cc.columbia.edu/cu/chemistry/mmod/mmod.html): a) Hasel, W.; Hendrickson, T. F.; Still, W. C. , "A Rapid Approximation to the Solvent Accessible Surface Areas of Atoms",Tetrahedron Comput. Method. 1988, 1, 103. b) Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. , "Semianalytical Treatment of Solvation for Molecular Mechanics and Dynamics",J. Am. Chem. Soc. 1990, 112, 6127. c) Nagy, P. I.; Bitar, J.; Smith, D. A. ,"Comparison of the Solvent Effect Calculated by the Generalized Born/Surface Area Method and Monte Carlo Simulations",J. Comput. Chem. 1994, 15, 1228. d) Varnek, A. A.; Wipff, G.; Glebov, A. S.; Feil, D. , "An application of the Miertus-Scrocco-Tomasi solvation model in molecular mechanics and dynamics simulations",J. Comput. Chem. 1995, 16, 1. e) Reynolds, C. H. , "Estimating Lipophilicity Using the GB/SA Continuum Solvation Model: A Direct Method fo Computing Partition Coefficents",J. Chem. Inf. Comp. Sci. 1995, 35, 738. f) Urban, J. J.; von Tersch, R. L.; Famini, G. R. , "Effect of Flourine Substitution on Phenol Acidities in the Gas Phase and in Aqueous Solution. A computational study using contiuum solvation models.",J. Org. Chem. 1994, 59, 5239. g) Humphreys, D. D.; Friesner, R. A.; Berne, B. J. , "Simulated Annealing of a Protein in a Contiuum Solvent by Multiple-Time-Step Molecular Dynamics.",J. Phys. Chem. 1995, 99, 10674. 4) Smith and Pettitt published a paper on this subject: a) P.E.Smith and B.M.Pettitt, "Modeling Solvent in Biomolecular Systems", J.Phys.Chem. 1994, 98, 9700-9711 5) G. Archontis, M. Karplus and T. Simonson have submitted a paper on a hybrid microscopic/continuum method for including long-range interactions, where distant solvent is treated as a continuum, and nearby solvent is treated microscopically. Once again, I would like to thank all those who responded. There was definitely some very valuable information contained in some of the answers. Cheers, gerald -- Gerald Loeffler PostDoc in Theoretical Biochemistry EMail: Gerald.Loeffler@univie.ac.at Phone: +43 1 79730 554 Fax: +43 1 7987153 SMail: I.M.P. - Research Institute of Molecular Pathology Dr. Bohr-Gasse 7 A-1030 Vienna AUSTRIA From val@nmr1.ioc.ac.ru Tue Feb 25 09:25:41 1997 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id IAA22834; Tue, 25 Feb 1997 08:32:46 -0500 (EST) Received: from [193.233.3.213] (nmr-v.ioc.ac.ru [193.233.3.213]) by nmr1.ioc.ac.ru (8.6.12/8.6.9) with SMTP id QAA03720 for ; Tue, 25 Feb 1997 16:32:45 +0300 Date: Mon, 24 Feb 97 16:32:41 +0300 From: "Ananikov V.P." Message-Id: <70889.val@nmr1.ioc.ac.ru> X-Minuet-Version: Minuet1.0_Beta_17A Reply-To: X-POPMail-Charset: IBM 8-Bit To: CHEMISTRY@www.ccl.net Subject: cations binding to the acetilenic compounds Dear All, I am trying to study out the difference(bond energy, geometry, etc.) in binding of various cations to the carbon-carbon triple bond. Especially I am interesting in the following sequence: -C tr.bond C- + H(+) = .... proton binding to the triple bond -C tr.bond C- + Hal(+) = ... halogen cations binding -C tr.bond C- + Me = .... transition metal complex binding According to the literature the interaction between halogen cations and C=C double bond leads to the formation of three intermediates: + + -C=C- + X(+) = -C-C- -C-C- X-C-C- | \+/ | X X (I) (II) (III) where (III) and (II) are nearly equal in energy but (I) has a high energy and it is assuming to be very unstable. Does anyone have an information concerning the stability of cyclic and acyclic cations formed from the acetylenic compounds? I appreciate receiving any references about theoretical investigations of cation interactions with C-C triple bond. I will summarize. Thank you in advance. Valentin. Valentin P. Ananikov NMR Laboratory N.D. Zelinsky Institute of Organic Chemistry Leninsky Prospect 47 Moscow 117913 Russia e-mail: val@nmr1.ioc.ac.ru Fax (095) 135 5328 Phone (095) 135 9094, (095) 938 3536 From rmuller@rcf.usc.edu Tue Feb 25 10:25:30 1997 Received: from usc.edu for rmuller@rcf.usc.edu by www.ccl.net (8.8.3/950822.1) id KAA23801; Tue, 25 Feb 1997 10:15:41 -0500 (EST) Received: from chem1.usc.edu (chem1.usc.edu [128.125.253.154]) by usc.edu (8.8.4/8.7.2/usc) with ESMTP id HAA01054 for ; Tue, 25 Feb 1997 07:15:38 -0800 (PST) Received: from 128.125.222.32 (comserv-b-32.usc.edu [128.125.222.32]) by chem1.usc.edu (8.7.6/8.7.3/usc) with SMTP id HAA22643 for ; Tue, 25 Feb 1997 07:15:37 -0800 Message-ID: <33130298.3686@rcf.usc.edu> Date: Tue, 25 Feb 1997 07:17:44 -0800 From: "Richard P. Muller" Organization: University of Southern California Chemistry X-Mailer: Mozilla 2.0 (Macintosh; I; PPC) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: HF + Fixed-node QMC Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I'm interested in using a fixed-node quantum Monte-Carlo technique after a Hartree-Fock or DFT calculation to obtain the correlation energy. I've found several good references, including the excellent Ann Rev Phys Chem article by Lester and Hammond, but I'm afraid it isn't sinking into my brain. Is there a freely-obtainable public domain program for such a calculation that I could look at? Thanks in advance for any help you can offer. Rick Muller From grg@life.ai.mit.edu Tue Feb 25 10:28:44 1997 Received: from life.ai.mit.edu for grg@life.ai.mit.edu by www.ccl.net (8.8.3/950822.1) id JAA23366; Tue, 25 Feb 1997 09:27:04 -0500 (EST) Received: from skydive (grg@skydive.ai.mit.edu [128.52.39.111]) by life.ai.mit.edu (8.8.5/8.8.5AI/life.ai.mit.edu:1.11) with SMTP id JAA09508; Tue, 25 Feb 1997 09:27:04 -0500 (EST) From: Gregory Galperin Received: by skydive (8.6.12/AI-4.10) id JAA13490; Tue, 25 Feb 1997 09:27:03 -0500 Message-Id: <199702251427.JAA13490@skydive> Subject: Re: CCL:G:Pentium Pro 200 vs. Pentium 200 To: slawek@alchmist.scs.uiuc.edu (Slawomir Z. Janicki) Date: Tue, 25 Feb 1997 09:27:03 -0500 (EST) Cc: chemistry@www.ccl.net In-Reply-To: <01BC2380.93749B50@squirrel.scs.uiuc.edu> from "Slawomir Z. Janicki" at Feb 26, 97 01:01:18 am X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Slawomir Z. Janicki wrote: > Also, try to get the chip that has 512 kB cache. They are more expensive, > but the cache will make quite a difference with a 32-bit OS. For the same Actually, if you're doing computation on large data sets (say with Gaussian), the size of that L2 cache is unlikely to make much of a difference in the speed of your computation. You'd get a speedup if you're doing something that fits into 512K but doesn't fit into 256K. In computation on large data sets, it won't even fit into 512K. Use the $500 you save for getting another 64M of RAM; that'll probably help you more. --Greg Galperin From jeff@jeff.bnpi.com Tue Feb 25 17:25:34 1997 Received: from stoplight.bnpi.com for jeff@jeff.bnpi.com by www.ccl.net (8.8.3/950822.1) id RAA27753; Tue, 25 Feb 1997 17:19:43 -0500 (EST) Received: from beavis.bnpi.com ([198.213.32.3]) by stoplight.bnpi.com via smtpd (for www.ccl.net [128.146.36.5]) with SMTP; 25 Feb 1997 22:18:58 UT Received: from b27.bnpi.com (jeff [198.213.32.6]) by mail.bnpi.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id QAA02131 for <@beavis.bnpi.com:chemistry@www.ccl.net>; Tue, 25 Feb 1997 16:16:53 -0700 Received: (from jeff@localhost) by b27.bnpi.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) id QAA11033 for chemistry@www.ccl.net; Tue, 25 Feb 1997 16:15:53 -0600 From: "Jeff D. Saxe" Message-Id: <9702251615.ZM11031@b27.bnpi.com> Date: Tue, 25 Feb 1997 16:15:52 -0600 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: AIMPAC - want to plot using SGI Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii We just obtained the AIMPAC suite of programs from Richard Bader's group at McMaster University. Some of the programs produce plots, and contain calls to PLOT, PLOTS, and DASHDF. The PLOTS call is simply a plotter initialization, the PLOT call is simply a 'move the pen with pen up or down' call, and the DASHDF call is to draw a dashed line. My question is: Has anyone already changed these calls so that the program will run and produce plots on an SGI Indy machine, and if so, could we get the code? Thank you. Jeff Saxe jeff@bnpi.com -- Jeff D. Saxe jeff@bnpi.com BioNumerik Pharmaceuticals, Inc. Suite 1250 8122 Datapoint Dr. San Antonio, TX 78229 210-614-1701 (phone) 210-615-8030 (fax) From george@bali.msp.oxmol.com Tue Feb 25 17:36:46 1997 Received: from bali.msp.oxmol.com for george@bali.msp.oxmol.com by www.ccl.net (8.8.3/950822.1) id RAA27710; Tue, 25 Feb 1997 17:16:25 -0500 (EST) Received: (from george@localhost) by bali.msp.oxmol.com (8.7.5/8.7.3) id QAA13217; Tue, 25 Feb 1997 16:16:20 -0600 (CST) From: "George Fitzgerald" Message-Id: <9702251616.ZM13215@bali.msp.oxmol.com> Date: Tue, 25 Feb 1997 16:16:19 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: UniChem 4.0 available from Oxford Molecular Cc: everybody-wo@oxmol.com, jec@cray.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Computational Chemists: Oxford Molecular is pleased to announce a new release of UniChem, their high-performance electronic structure modeling package. UniChem 4.0 includes a graphical user interface (GUI), MNDO94 for semiempirical calculations, DGauss 4.0 for DFT, CADPAC 6 for Hartree-Fock, as well as an interface to the popular Gaussian (TM) program. New UniChem 4.0 features include: enhancements to the UniChem GUI; DGauss performance improvements; support for Gaussian 94 (TM) features; and a new version of CADPAC. The chemistry programs are available on Cray (J90, YMP, C90, and T90), SGI, and IBM RS6000 platforms; the GUI runs on SGI and IBM. This marks the first time an RS6000 version and a parallel SGI version have been made available. For additional information, please contact Oxford Molecular at 1-800-876-9994, or send email to unichem@oxmol.com, or visit our web site at http://www.oxmol.com, and select "Molecular Modeling Software" under "Software Products." Oxford Molecular is the leading worldwide developer of integrated molecular design software and a premier partner for collaborative research. -George Fitzgerald -- ======================================================= George Fitzgerald Oxford Molecular Group gfitzgerald@oxmol.com 201 W. Burnsville Parkway, #118 1-612-894-2510 Burnsville, MN 55337 1-612-894-2630 (fax) ======================================================= From kanzaki@mxk.meshnet.or.jp Tue Feb 25 20:25:46 1997 Received: from meshsv81.tk.mesh.ad.jp for kanzaki@mxk.meshnet.or.jp by www.ccl.net (8.8.3/950822.1) id TAA28325; Tue, 25 Feb 1997 19:38:38 -0500 (EST) Received: from tw3181 (tkrz1DS11.stm.mesh.ad.jp [133.205.230.161]) by meshsv81.tk.mesh.ad.jp (8.8.4+2.7Wbeta4/3.5Wpl1-) with SMTP id JAA01705 for ; Wed, 26 Feb 1997 09:38:39 +0900 (JST) Message-Id: <199702260038.JAA01705@meshsv81.tk.mesh.ad.jp> X-Sender: kanzaki@mxk.meshnet.or.jp X-Mailer: Windows Eudora Pro Version 2.2-Jr1 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" Date: Wed, 26 Feb 1997 09:41:56 +0900 To: ccl From: =?ISO-2022-JP?B?IhskQj9AOmohITkvPCMbKEoiIA==?= Subject: radical on aromatic ring Dear All, I am trying to estomate the tendencey to radical formation and stability of radical cation on aromatic ring (benzene or indole). Does anyone know how to caluculate? I should use semiempirical or ab initio method? I will summarize. Thank you in advance. Koji Kanzaki -------------------------------------------------------- KANZAKI KOJI( Yoshitomi Pharmaceutical Industries, LTD ) 7-25 Koyata 3-chome, Iruma-shi, Saitama, 358, JAPAN e-mail: kanzaki@mxk.meshnet.or.jp Fax: +81-429-63-3121 Phone: +81-429-64-1906 From fiona@rsc.anu.edu.au Tue Feb 25 23:25:36 1997 Received: from anugpo.anu.edu.au for fiona@rsc.anu.edu.au by www.ccl.net (8.8.3/950822.1) id WAA28940; Tue, 25 Feb 1997 22:40:41 -0500 (EST) Received: from rsc (rsc.anu.edu.au [150.203.35.129]) by anugpo.anu.edu.au (8.8.5/8.8.3) with SMTP id OAA05210 for ; Wed, 26 Feb 1997 14:40:39 +1100 (EST) Received: from [150.203.37.11] by rsc (SMI-8.6/SMI-SVR4) id OAA12474; Wed, 26 Feb 1997 14:45:45 +1100 Date: Wed, 26 Feb 1997 14:45:45 +1100 Message-Id: <199702260345.OAA12474@rsc> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: fiona@rsc.anu.edu.au (Dr Fiona Bettens) Subject: Anisotropic Hyperfine Coupling Tensor Dear Computational Chemists, Is anyone aware of any software that will either take the molecular-orbital expansion coefficients produced in an ab initio calculation or do the ab initio calculation itself to claculate the expectation values of the anisotropic hyferfine tensor. By this I mean the tensor that represents the coupling of the electronic magnetic dipole with the nuclear magnetic dipole. I am interested in transition metal complexes with more that one unpaired electron, this complicates matters somewhat. I suspect MELD F does what I want, but it is difficult to find documentation on exactly how it does it. Thank-you in advance, Fiona Bettens Fiona Bettens The Australian National University, Email: Fiona@rsc.anu.edu.au Department of Chemistry, Fax: 61 6 249 0760 Canberra, ACT, 0200, AUSTRALIA