From Patrick.Bultinck@rug.ac.be Mon Jun 17 05:54:38 1996 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.7.5/950822.1) id FAA25810; Mon, 17 Jun 1996 05:24:48 -0400 (EDT) Received: from hartree1.rug.ac.be by mserv.rug.ac.be with SMTP id AA27337 (5.67b/IDA-1.5 for ); Mon, 17 Jun 1996 11:24:37 +0200 Date: Mon, 17 Jun 1996 11:21:03 +0200 (DFT) From: Patrick Bultinck To: CCL Subject: MM3 and simple metal-ligand complexes Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, I am doing ab initio work on complexes using ab initio calculations. I want to use MM3 for initial geometry searches. I have a question concerning an interaction like : H H \ | H-C-----N*****Mg2+ / | H H I want to know the optimum geometry. I have an input file : methylamine 0 8 2 0 0 1 10.0 1 1 .0000000 5 0 0 0 0 0 1 1 0 2 3 2 4 2 5 3 6 3 7 3 8 1.74500 -2.10500 -0.73600MG 59( 1) 0.52600 -1.01100 0.41200 N 8( 2) -0.69300 0.08300 1.56000 C 1( 3) 1.36500 -0.41200 0.08800 H 23( 4) 0.88700 -1.86500 0.96500 H 23( 5) -1.05300 0.93700 1.00600 H 5( 6) -0.15000 0.41200 2.43400 H 5( 7) -1.52300 -0.53100 1.87400 H 5( 8) 20 2.00000 0.00000 0.05000 0 0 But this seems to go wrong all the way.... Do I have to put a bond between N and Mg (it is mostly electrostatic). Second I get trouble because for Mg; valence 6 is expected; not 1 (I gave Mg a 2+ charge in a parameter file). If I do put a bond; he complains about missing parameters, etc. How to do this ? I obtained MM3 from QCPE, so cannot look into the source. No examples are given for any complexes with an ion involved. Can somebody offer a hand, or give me a NH3-M2+ input deck from which I can learn, Thanks, Patrick ***************************************************************************** Patrick Bultinck Macrocycles Quantum Chemical Ph. D. Student Calculations Dept. Inorganic & Physical Chemistry University of Ghent Tel. Int'l code/32/9/264.44.44 Krijgslaan 281 (S-3) Fax. Int'l code/32/9/264.49.83 9000 Gent E-mail : Patrick.Bultinck@rug.ac.be Belgium http://allserv.rug.ac.be/~pbultink/ ***************************************************************************** From owner-chemistry@ccl.net Mon Jun 17 07:54:42 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id HAA26196; Mon, 17 Jun 1996 07:42:53 -0400 (EDT) Received: from info.cyf-kr.edu.pl for mbskowro@cyf-kr.edu.pl by bedrock.ccl.net (8.7.5/950822.1) id HAA11870; Mon, 17 Jun 1996 07:42:48 -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 NAA28724 for ; Mon, 17 Jun 1996 13:42:07 +0200 (METDST) Received: (from mbskowro@localhost) by kinga.cyf-kr.edu.pl (8.7.5/8.7.3) id NAA06667 for chemistry@ccl.net; Mon, 17 Jun 1996 13:36:31 +0200 (METDST) From: Marek Skowronek Message-Id: <199606171136.NAA06667@kinga.cyf-kr.edu.pl> Subject: Restart & Gaussian To: chemistry@ccl.net Date: Mon, 17 Jun 1996 13:36:31 +0200 (METDST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear Netters, I would like to restart optimization and frequency jobs that was killed because of time limit. However, it is not clear for me how to do it. Here are my files 1. Fragmant of input file: %chk=eb #T AM1 Fopt=CalcFC 0 1 ---- 2. Restart file: RWF=/mnt/mbskowro/g94-1285.rwf #Restart ---- In log file there is an error "NO ROUTE IFORMATION FOUND ON THE READ-REWRITE FILE" I WILL BE VERY GRATEFUL FOR ANY INFORMATION. THANK YOU IN ADVANCE MAREK From akinaga@qcl.t.u-tokyo.ac.jp Mon Jun 17 08:09:59 1996 Received: from hirao1.t.u-tokyo.ac.jp for akinaga@qcl.t.u-tokyo.ac.jp by www.ccl.net (8.7.5/950822.1) id HAA26158; Mon, 17 Jun 1996 07:30:33 -0400 (EDT) Received: from localhost (loopback [127.0.0.1]) by hirao1.t.u-tokyo.ac.jp (8.6.12+2.4W/3.4Wbeta3) with ESMTP id UAA22530 for ; Mon, 17 Jun 1996 20:30:41 +0900 Message-Id: <199606171130.UAA22530@hirao1.t.u-tokyo.ac.jp> To: chemistry@www.ccl.net Subject: about f polarisation for Pt Date: Mon, 17 Jun 1996 20:30:40 +0900 From: AKINAGA Yoshinobu Dear Sirs, A few days ago, I posted an question about f polarisation functions for Pt atom: >Dear Netter > > I am calculating reaction of methane on >Pt surface, and I want to use f polarization >basis functions for Pt atoms, but I don't know >the details(exponents,etc.) Does anyone know? >Any references are welcome. > >Thanks > >Yoshinobu AKINAGA I have received many replies that are much helpful, so I will show a summery of the replies that seems to be helpful for other netters. I have truncated the messages for simplicity. -------------------------------------------------------- Dr.Dave Heisterberg : > I've gotten reasonably good results for a single polarization function >by choosing the exponent to maximize radial overlap with the valence >basis functions. For example, using Huzinaga's 53/5 basis for carbon, >a single D function with exponent 0.554239 gives the maximum overlap >with the P function. This compares with 0.550000 for Dunning's >cc-pVDZ basis. Dr.Sylvain : >I guess the problem of adressing heavy elements at the molecular level >is not a trivial one. >First, the problem of relativity is of fisrt order. >Second, I don't know the program you are using but in DFT based codes, the correlation >of electrons is of first order too (GGA terms to be included to get relevant >results). >Third, you will find hereafter some references I have on the subject: >"catalysis letters 7 (1990) 107-118 E. Shustorovich and references therein" >"J. chem phys (1994) 98 3006-3009 O. Swang" Dr.Ole Swang : >we have optimized 3 f-exponents for platinum , see O. Gropen et al., >Theor. Chim. Acta 87 (1994) 373. They look like this: > >exponents coefficients >1.6615 .3276 >0.7430 .4491 >0.3323 .4071 > >we have used them fully contracted, or contracted to two functions by >letting the smallest exponent loose. Dr.John.waite : > The value for the f exponent will depend on the spd bases used for Pt. > If the bases you are using do not have an f function defined, either > energy optimise an exponent yourself (at a correlated level, eg MP2), > this is the more satisfactory or > use the smallest d exponent value for the required f exponent. For one > f function the contraction coefficient is 1.0. Dr. Karl K. Irikura : >I used an uncontracted function with exponent 0.78 with the Hay/Wadt ECP >(JACS 116, 8733, 1994). This was optimized for the HF energy of (PtCH2)+. --------------------------------------------------------- Many thanks for your kindness. Yoshinobu Akinaga. Yoshinobu AKINAGA Graduate Student Department of Engeneering University of Tokyo Hongo,7-3-1,Bunkyo-ku,Tokyo JAPAN From quintana@eq.upc.es Mon Jun 17 08:54:42 1996 Received: from diable.upc.es for quintana@eq.upc.es by www.ccl.net (8.7.5/950822.1) id IAA26275; Mon, 17 Jun 1996 08:05:34 -0400 (EDT) Received: (from ean@localhost) by diable.upc.es (8.7.4/8.7.3) id OAA15303 for chemistry@www.ccl.net; Mon, 17 Jun 1996 14:05:18 +0200 (MET DST) X400-Received: by /PRMD=Iris/ADMD=Mensatex/C=Es/; Relayed; Mon, 17 Jun 1996 14:05:17 UTC+0200 X400-Received: by /PRMD=es/ADMD=Mensatex/C=es/; Relayed; Mon, 17 Jun 1996 14:06:02 UTC+0100 Date: Mon, 17 Jun 1996 14:06:02 UTC+0100 X400-Originator: quintana@eq.upc.es X400-Recipients: non-disclosure:; X400-Content-Type: P2-1984 (2) X400-MTS-Identifier: [/PRMD=es/ADMD=/C=/;960617140602] Content-Identifier: 804 From: Jordi Quintana To: chemistry@www.ccl.net (confirm) Message-ID: <804*/S=quintana/OU=eq/O=upc/PRMD=iris/ADMD=mensatex/C=es/@MHS> Subject: Advanced Course on Molecular Modelling and Drug Design Return-Receipt-To: Jordi Quintana MIME-Version: 1.0 (Generated by Ean X.400 to MIME gateway) Dear colleagues, This course may be of interest to some of the members of this list. It has been sent to several mailing lists, and we apologize if you receive it several times. Sincerly, Jordi Quintana Organizing Commitee, ADVANCED COURSE ON MOLECULAR MODELLING AND DRUG DESIGN quintana@eq.upc.es ADVANCED COURSE ON MOLECULAR MODELLING AND DRUG DESIGN 15-20 September 1996 Hotel Eden Roc, Sant Feliu de Guixols, Spain Organized by the Thematic Network on "Modelling of Bioactive Molecules" under the auspices of the "CIRIT-Generalitat de Catalunya" AIMS AND SCOPE OF THE COURSE The course is designed to cover a wide range of topics regarding molecular modelling and drug design. The course is aimed at providing an up-to-date overview of the capabilities and successes that this methodology has already provided in the fields of drug design and discovery. The course is addressed to scientists or Ph. D. students in Academia or Industry working in the field of molecular modelling of bioactive molecules and scientists in interdisciplinary teams interested in broadening their knowledge on these topics. ORGANIZING COMMITTEE A. Palomer (Labs. Menarini SA, Badalona) J.-J. Perez (Univ. Politecnica de Catalunya, Barcelona) J. Quintana (Labs. Dr. Esteve SA, Barcelona) BOARD OF SPEAKERS G. Cruciani (Univ. of Perugia) A. Giolitti (Menarini Farmaceutiche, Firenze) P. Goodford (Univ. of Oxford) Y. Martin (Abbott Labs., Chicago) M. Pastor (Univ. of Alcala de Henares / Univ. of Perugia) D. Smith (Pfizer, UK) H.-P. Weber (Nova Research Services, Basel) TOPICS COVERED * Introduction General Overview Modelling Methodologies * Structure-Based "Direct" Drug Design Protein structure determination: X-ray, protein homology and alternative techniques. Structure-Based de novo Drug Design methodologies. * "Indirect" Drug Design Pharmacophore development and receptor mapping. 3D-Database searching techniques. * New Strategies and recent technologies in Drug Design * Combinatorial Libraries Design and development of Comb. Libraries for New Lead generation The Molecular Diversity problem * Physico-Chemical Properties Calculation * Chemometrics in Drug Design Statistical techniques behind QSAR Classical QSAR. Molecular descriptors 3D QSAR and CoMFA * Jump from Drug Design to Discovery and Development Drug Metabolism and pharmacokinetics. Toxicology considerations. Problems and drawbacks on Drug Discovery and Development. Case studies * Case Studies Afternoon Sessions will be partially devoted to discussion of examples of drug discovery where molecular modelling played a key role in the process. Complementary tutorials will help to clarify the modelling aspects. Discussion will be encouraged in daily sessions that will include a summary of the topics covered during the day. GENERAL INFORMATION Sant Feliu is a village about 100 km north from Barcelona. Formerly devoted to fishing activities, from the early sixties it has become one of the favorite tourist destinations of the Costa Brava. The hotel Eden Roc is strategically situated on a cape, dominating a nice view of the village and beaches. The hotel offers a large number of facilities including a conference room, swimming-pool, jakuzzi,etc. The official language of the course will be English There will be shuttle service connections from the Barcelona airport to the school location on Sunday 15th, and back on Saturday 21st. INFORMATION Requests for information should be sent to the Course Secretariat: Attn. Montse Lazaro Associacio de Quimics de l'IQS (AIQS, Spain) Via Augusta, 390 08017 Barcelona, SPAIN Tel. & Fax.: +34 3 2804276 E-mail:aiqs@iqs.url.es or obtained from the web page: http://www.upc.es/QSAR/ From owner-chemistry@ccl.net Mon Jun 17 10:54:45 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id KAA27408; Mon, 17 Jun 1996 10:35:52 -0400 (EDT) Received: from CPWSCA.PSC.EDU for HECKATHO@CPWSCA.PSC.EDU by bedrock.ccl.net (8.7.5/950822.1) id KAA14781; Mon, 17 Jun 1996 10:35:36 -0400 (EDT) Date: Mon, 17 Jun 1996 10:35:36 -0400 (EDT) From: HECKATHO@B.PSC.EDU To: chemistry@ccl.net Message-Id: <960617103536.25014870@B.PSC.EDU> Subject: CCL: Molecular Dynamics workshop PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL SUPERCOMPUTING INITIATIVE METHODS AND APPLICATIONS OF MOLECULAR MECHANICS AND DYNAMICS TO MOLECULES OF BIOLOGICAL INTEREST WORKSHOP; August 7-10, 1996. Instructors include Dr. David Case, the Scripps Research Institute, Thomas Cheatham III, UCSF; Prof. Peter A. Kollman, UCSF, Dr. David A. Pearlman, Vertex Pharmaceuticals; and Bill Ross, UCSF. General aspects of molecular mechanics and dynamics theory and software will be discussed. The program AMBER will be utilized extensively in demonstrations. Biomedical Workshops offered by the Pittsburgh Supercomputing Center typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Application deadlines are six weeks prior to the workshop. Researchers nationwide are invited to apply. For additional information, please refer to http://www.psc.edu/biomed/workshops.html CONTACT INFORMATION: Nancy Blankenstein, Biomedical Program Assistant, (412)268-4960, blankens@psc.edu TO APPLY FOR THE WORKSHOP, please fill out the application form, and return all application materials six weeks before the workshop to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 ****************************************************************************** APPLICATION FORM - Biomedical Workshop PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL SUPERCOMPUTING INITIATIVE METHODS AND APPLICATIONS OF MOLECULAR MECHANICS AND DYNAMICS TO MOLECULES OF BIOLOGICAL INTEREST WORKSHOP APPLICATION FORM Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: pleted application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. From chpajt@bath.ac.uk Mon Jun 17 11:54:44 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.7.5/950822.1) id LAA27716; Mon, 17 Jun 1996 11:42:56 -0400 (EDT) Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Mon, 17 Jun 1996 16:42:44 +0100 Date: Mon, 17 Jun 1996 16:42:34 +0100 (BST) From: A J Turner To: chemistry@www.ccl.net cc: I H Williams , S Firth-Clark Subject: Charmm: drastic breakdown of Charmm potential Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I have set up a set of 10 tip3p 'molecules' randomly in a space 15A square. I have used no restraints etc. The I applied a quneched dynamic run to is, in 250 step blocks, updating my view in ramsol every 250 steps (running via ctcl). To my fascination, I saw water molecules 'gluing' together, I.E. they attempt to occupy the same space! Is this a numerical problem with the VDW calculation in Charmm? I was concerned that if E VDW is overflow, it would return zero and so produce this drastic error! Right now I am trying smaller step sizes on the dynamics (verlet) to see if improving the integration, etc., stops this problem showing its self. Has any one else seen this? Best wishes Alex (I am using C24b1 on an sgi 4d25) +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From lnorris@icm.edu.pl Mon Jun 17 12:06:43 1996 Received: from atol.icm.edu.pl for lnorris@icm.edu.pl by www.ccl.net (8.7.5/950822.1) id LAA27639; Mon, 17 Jun 1996 11:17:10 -0400 (EDT) Received: from palma.icm.edu.pl (palma.icm.edu.pl [148.81.208.142]) by atol.icm.edu.pl (8.6.12/8.6.9) with ESMTP id RAA10137 for ; Mon, 17 Jun 1996 17:17:06 +0200 Received: from arka.icm.edu.pl (arka.icm.edu.pl [148.81.208.147]) by palma.icm.edu.pl (8.6.12/8.6.12) with ESMTP id RAA26096 for ; Mon, 17 Jun 1996 17:17:06 +0200 From: Lawrence Norris Received: (from lnorris@localhost) by arka.icm.edu.pl (8.7.5/8.7.3) id RAA03862 for CHEMISTRY@www.ccl.net; Mon, 17 Jun 1996 17:12:21 +0200 (MET DST) Message-Id: <199606171512.RAA03862@arka.icm.edu.pl> Subject: Porphyrin RTF Charmm File To: CHEMISTRY@www.ccl.net Date: Mon, 17 Jun 1996 17:12:20 +0200 (MET DST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Hello. I am looking for Charmm RTF file for porphyrin system with the Fe in the +3 state, and the same system exept with a ferryl oxene, i.e., Fe=O and iron in the +4 state. Is there such a file available? -- Lawrence S. Norris ___________________________________________________________________________ Interdisciplinary Centre for | Mathematical and Computational Modelling | I will be here until 28 June Warsaw University | After that I will be at Banacha 2, | Oxford University 02-097 Warsaw, | Poland | On 1 August I will be back at e-mail address:"lnorris@icm.edu.pl" | Northwestern University Phone: +48-22-658-4306 | Departments of Biomedical Fax: +48-22-658-4307 | Engineering and Chemistry ---------------------------------------------------------------------------- From chpajt@bath.ac.uk Mon Jun 17 12:54:44 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.7.5/950822.1) id MAA27898; Mon, 17 Jun 1996 12:16:09 -0400 (EDT) Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Mon, 17 Jun 1996 17:16:00 +0100 Date: Mon, 17 Jun 1996 17:15:50 +0100 (BST) From: A J Turner To: a.j.turner@bath.ac.uk cc: chemistry@www.ccl.net, I H Williams , S Firth-Clark Subject: Re: Charmm - more info on tip3p In-Reply-To: <804*/S=quintana/OU=eq/O=upc/PRMD=iris/ADMD=mensatex/C=es/@MHS> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Upon further inspection, using much slow dynamics, it can be seen that the 'problem' is that hydrogen atoms are becoming intertwined and stuck! H-O-H H-O-H I find it hard to see that a hydrogen atom would bury its self in the electron cloud connecting another hydrogen to its oxygen. I can only assume therefore that this is an anomaly of the force field. Can anyone suggest how to get rid of it? Best wishes Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From branch@acetsw.amat.com Mon Jun 17 13:54:45 1996 Received: from cressida.mis.amat.com for branch@acetsw.amat.com by www.ccl.net (8.7.5/950822.1) id MAA28078; Mon, 17 Jun 1996 12:55:25 -0400 (EDT) Received: from cressida.mis.amat.com (daemon@localhost) by cressida.mis.amat.com (8.6.12/8.6.12) with ESMTP id JAA01821 for ; Mon, 17 Jun 1996 09:42:40 -0700 Received: from romeo.mis.amat.com ([152.135.118.219]) by cressida.mis.amat.com (8.6.12/8.6.12) with ESMTP id IAA17232 for ; Mon, 17 Jun 1996 08:52:23 -0700 Received: from cvd17 ([152.135.245.177]) by romeo.mis.amat.com with SMTP (1.37.109.16/16.2) id AA265698293; Mon, 17 Jun 1996 09:18:14 -0700 Date: Mon, 17 Jun 1996 09:05:57 -0700 (PDT) From: "Michael A. Branch" X-Sender: branch@cvd17 To: CCL Subject: CCL: Adsorption/Desorption via GAMESS Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hi, does anyone have experience with using GAMESS to predict energies involved with adsorption and/or desorption of a species onto a substrait? Any examples or references would be appreciated. thanks, Mike --------------------------------------------------------- mbranch@hammerhead.eecs.berkeley.edu --------------------------------------------------------- From dimitris@3dp.com Mon Jun 17 16:54:47 1996 Received: from boris.3dp.com for dimitris@3dp.com by www.ccl.net (8.7.5/950822.1) id QAA29423; Mon, 17 Jun 1996 16:32:39 -0400 (EDT) Received: from europa.3dp.com by boris.3dp.com via SMTP (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA13413; Mon, 17 Jun 96 16:39:02 -0400 Received: by europa.3dp.com (940816.SGI.8.6.9) id QAA09225; Mon, 17 Jun 1996 16:37:03 -0400 From: "Dimitris Agrafiotis" Message-Id: <9606171637.ZM9223@europa.3dp.com> Date: Mon, 17 Jun 1996 16:37:03 -0400 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: Combinatorial Chemistry at ECHET-96 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii _______________________________________________________________________________ COMBINATORIAL CHEMISTRY ECHET-96 (Electronic Conference on Heterocyclic Chemistry 1996) _______________________________________________________________________________ A special discussion on COMBINATORIAL CHEMISTRY will be taking place in the context of the 1996 Electronic Conference on Heterocyclic Chemistry. The meeting is an international conference sponsored jointly by the ISHC (International Society for Heterocyclic Chemistry) and the Royal Society of Heterocyclic Chemistry. It will take place from June 24-July 22, 1996, and will be conducted on the WWW (world wide web) and by E-mail. Although the discussion will center mostly around synthetic methodology, we believe it is an excellent forum to discuss computational approaches as well, particularly related to the issues of molecular diversity, lib- rary design and compound selection. The URL for the conference is: http://www.ch.ic.ac.uk/ectoc/echet96/ and for the symposium on combinatorial chemistry: http://www.ch.ic.ac.uk/ectoc/echet96/sym04/ We have been kindly asked by Dr. James Snyder, the Scientific Editor of ECHET-96, to moderate this discussion. Your participation is most well- come. Thanks, _______________________________________________________________________________ Nalin L. Subasinghe, PhD | e-mail: nalin@3dp.com Combinatorial Chemistry | tel: (610) 458-6066 3-Dimensional Pharmaceuticals, Inc. | fax: (610) 458-8249 665 Stockton Drive, Suite 104 Exton, PA 19341 Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com Computational Chemistry | tel: (610) 458-6045 3-Dimensional Pharmaceuticals, Inc. | fax: (610) 458-8249 665 Stockton Drive, Suite 104 Exton, PA 19341 _______________________________________________________________________________ -- Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com Principal Research Scientist | tel: (610) 458-6045 3-Dimensional Pharmaceuticals, Inc. | fax: (610) 458-8249 665 Stockton Drive, Suite 104 Exton, PA 19341 From owner-chemistry@ccl.net Mon Jun 17 23:54:50 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id XAA01501; Mon, 17 Jun 1996 23:46:33 -0400 (EDT) Received: from cat.syr.edu for cmartin@cat.syr.edu by bedrock.ccl.net (8.7.5/950822.1) id XAA00026; Mon, 17 Jun 1996 23:46:28 -0400 (EDT) Received: from serval.cat.syr.edu.syr.edu by cat.syr.edu (4.1/1.0-6/5/90) id AA19759; Mon, 17 Jun 96 22:03:16 EDT Received: by serval.cat.syr.edu.syr.edu (SMI-8.6/SMI-SVR4) id WAA08525; Mon, 17 Jun 1996 22:02:26 -0400 Date: Mon, 17 Jun 1996 22:02:26 -0400 From: cmartin@cat.syr.edu (Charles H. Martin) Message-Id: <199606180202.WAA08525@serval.cat.syr.edu.syr.edu> To: chemistry@ccl.net Subject: the relationship between DFT and ab initio Netters, Recently I came across a paper by R. K. Nesbet in JPC entitled "Reference-State Density Functional Theory". [You can chek it out on-line at http://pubs.acs.org in the interactive edition of JPC -- this is way cool, BTW ] Anyway, it remined me of an old paper by Mel Levy and Karl Freed which looked at DFT in the same way, but also gave a prescription for computing the exact DFT from first principles. So I am wondering if anyone has