From owner-chemistry@ccl.net Mon Jul 3 02:54:10 1995 Received: from halina.univ.gda.pl for czarek@sun1.chem.univ.gda.pl by www.ccl.net (8.6.10/930601.1506) id CAA02097; Mon, 3 Jul 1995 02:46:56 -0400 Received: from sun1.chem.univ.gda.pl by halina.univ.gda.pl with SMTP (1.38.193.4/16.2) id AA15562; Mon, 3 Jul 1995 08:52:15 +0200 From: czarek@sun1.chem.univ.gda.pl (Cezary Czaplewski) Received: by sun1.chem.univ.gda.pl (4.1/1.2-Univ. of Gdansk Chemistry) id AA24853; Mon, 3 Jul 95 08:41:16 +0200 Message-Id: <9507030641.AA24853@sun1.chem.univ.gda.pl > Subject: amber on linux To: CHEMISTRY@ccl.net, amber@cgl.ucsf.EDU Date: Mon, 3 Jul 1995 08:41:15 +0200 (MET DST) Cc: rajmund@hebe Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Length: 1998 Dear Netters, Some time ago there was on CCL a letter with list of programs ported to linux. As I remeber amber4.0 was on the list. Today I have just compile amber4.1. It is prepared for f2c and I use it and also g77. And there are benchmark: type of DNA in water DNA DNA Plastocyanin compiler in vacum Gibbs in water cutoff 8A 9/12A 12A Ewald 10A 10A 12A g77 640 1095 - - 414 882 - f2c (with 733 1149 2466 - 601 + - -DISTAR2) and just to compare: DOS 6.2 NDP 1216 - - - 872 - - (with -DISTAR2) All test were done on Pentium 90Mhz (SIS PCI 85C50X board with P54C-90 processor and 256 Kb L2 WB cache, 8Mb RAM 12MB swap, under Linux 1.2.8) with g77 v0.5.14, f2c v0.10, gcc v2.6.3. In DOS I used for test the same machine and NDP-486 fortran v3.2.0 Some benchmark indicated with "-" haven't been done becuse of lack of memory. Gibbs4.1 "+" has no -DISTAR2 (integer*2) option and it wasn't compile with f2c. g77 is faster but it has no integer*2 - with sander this option save a lot of memory. For compare with true workstations: DNA in water DNA DNA Plastocyanin in vacum Gibbs in water cutoff 8A 9/12A 12A Ewald 10A 10A 12A sun5 usparc70MHz 696 1070 2189 2484 706 906 3593 sun20 ssparc50MHz 459 699 1407 1243 325 561 1837 SGI R4000 150MHz 383 611 1303 1342 316 567 1857 (sun20 and SGI results from SUMMARY in distribution of amber41) I think that Pentium90 with Linux is a true low-end workstation. If we compare price: sun5 costs about 4000$, PC Pentium90 about 2500$ with the same perypheries what winns ? Linux and gcc/g77 are free. For f77 from Sun you must also pay about 500$ (academic price). Of course today there are no comercial software fo linux :-(( Cezary Czaplewski University of Gdansk Faculty of Chemistry From owner-chemistry@ccl.net Mon Jul 3 05:39:10 1995 Received: from shiva.jussieu.fr for picard@ext.jussieu.fr by www.ccl.net (8.6.10/930601.1506) id FAA03497; Mon, 3 Jul 1995 05:26:05 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id LAA05207 for ; Mon, 3 Jul 1995 11:25:58 +0200 Received: from [134.157.11.19] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Mon, 3 Jul 1995 11:25:55 +0200 Date: Mon, 3 Jul 1995 11:25:55 +0200 X-Sender: picard@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@ccl.net From: picard@ext.jussieu.fr (G.S. PICARD) Subject: pseudo-potentials Dear netters, can anybody tell me where is it possible to find basic and synthetic literature about pseudo-potentials? Are they available for rare earth elements? Gerard S. PICARD , Directeur de Recherche au C.N.R.S., LABORATOIRE D'ELECTROCHIMIE ET DE CHIMIE ANALYTIQUE, Unit=E9 de Recherche associ=E9e au C.N.R.S. n=B0216, Equipe : "REACTIVITE EN MILIEUX IONIQUES LIQUIDES" 11 rue Pierre et Marie Curie - 75231 Paris cedex 05 - FRANCE. Tel : (33) 1.43.54.53.84. =46ax : (33) 1.44.27.67.50. WWW Home Page : http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/ (serveur W3 experimental).=20 From owner-chemistry@ccl.net Mon Jul 3 06:24:07 1995 Received: from rulgca.LEIDENUNIV.NL for IJZERMAN@rulgca.LeidenUniv.nl by www.ccl.net (8.6.10/930601.1506) id GAA03855; Mon, 3 Jul 1995 06:13:50 -0400 From: Received: from rulgca.LeidenUniv.nl by rulgca.LeidenUniv.nl (PMDF V4.3-10 #2497) id <01HSFLQRGGSG000Q8Y@rulgca.LeidenUniv.nl>; Mon, 03 Jul 1995 12:15:03 +0100 (MET) Date: Mon, 03 Jul 1995 12:15:03 +0100 (MET) Subject: school on medicinal chemistry To: chemistry@ccl.net Message-id: <01HSFLQRH3EA000Q8Y@rulgca.LeidenUniv.nl> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT There are a few places left in the IVth School on Medicinal Chemistry (see below for full information). The school is primarily meant for research chemists in pharmaceutical industry wishing to update their knowledge in pharmacology, toxicology and new trends in drug design. If you are interested, please send a fax to Mrs. F.J. Velthorst LACDR PO Box 9502 2300RA Leiden The Netherlands fax 31-71-274277 to register or for further information 24-27 October 1995, Noordwijkerhout, The Netherlands IVth LACDR SCHOOL ON MEDICINAL CHEMISTRY COURSE OUTLINE The development of new drugs has become largely dependent on a deeper understanding of human (patho)physiology. Nowadays, pharmacology and toxicology, both in vitro and in vivo, are essential to exploit fundamental knowledge for the development of drug candidates. As a consequence, both disciplines are more and more applied at an early stage of drug design to guide synthetic strategies. The course comprises basic and advanced aspects of lead finding, pharmacology and toxicology to provide research chemists in the pharmaceutical industry with the appropriate background for their daily practice. Topics include the impact of new research fields and techniques, such as molecular biology and molecular modelling, on drug research, as well as a thorough introduction in pharmacodynamics, pharmacokinetics and molecular toxicology. New in the 4th School will be the topic of COMBINATORIAL CHEMISTRY and molecular diversity. In addition, three case histories will give a flavour of chance and strategy in drug development. Essential to the course is a workshop-like case-study ('the design of a new drug') in which all participants are actively engaged. Acclaims from participants to the previous schools: excellent documentation...; case-study very useful....; very clear review of drug research today....; lectures very good....; beyond expectation....; intellectually most stimulating. COURSE DIRECTION Prof.dr. H. Timmerman, Director of Research Leiden/Amsterdam Center for Drug Research Head Department of Pharmacochemistry, Faculty of Chemistry, Vrije Universiteit Amsterdam, The Netherlands. His research programme mainly concerns the different histamine receptors and their ligands. He is a member of the editorial boards of several international journals and editor of the series Pharmaco- chemistry Library (Elsevier) and Methods and Principles in Medicinal Chemistry (VCH). Dr. A.P. IJzerman Associate Professor, Division of Medicinal Chemistry, Leiden- /Amsterdam Center for Drug Research, Leiden University, The Netherlands. Dr. IJzerman supervises the receptor research group at the Center, and is involved in research on purinergic receptors and drug design. He has ample experience in modern techniques to study ligand-receptor interactions, such as molecular model- ling/computer graphics. He is a referee to major international journals in pharmacology, medicinal chemistry and pharmaceutics. REGISTRATION INFORMATION The course will be held at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. Tel. 31 2523 77106. Hotel accommodation: A number of fully equipped single rooms have been reserved at the Congress Center. Fee Individuals: Hfl. 2.500,-. This includes course documentation, mid-session refreshments, lunches, dinners and hotel accommodation with breakfast (3 nights). Group fee: Hfl. 2.500,- for the first participant and Hfl. 2.250,- for the second and following participants from the same organization. Ph.D. students: Up to five Ph.D. students may attend the course for a reduced fee. A statement of the supervisor acknowledging the status of Ph.D. student should accompany the registration form. Registration and payment: It is advised to forward the registration form as soon as possible in view of the limited course capacity of 25 participants. Confirmation of registration will be returned upon receipt, together with an invoice for the course fee. Registration will not be final until payment is received. The organization reserves the right to cancel the course should the number of registrations be lower than 12. Notice of cancellation, with a full refund, will be given before September 1995. Cancellations: Cancellations with a full refund may be made until September 1, 1995. Cancellations between September 1 and October 1, 1995: 50% refund. No refund is possible on cancellations received after this date. Substitutions may be made at any time. The official language of the course is English. COURSE PROGRAMME Tuesday, October 24, 9.30 - 10.00 Registration Pharmacology 10.00 - 11.00 Mathematics of receptor-ligand interaction dr. A.P. IJzerman, Leiden, NL 11.15 - 12.15 Receptor binding in industrial perspective dr. M. Tulp, Weesp, NL 13.30 - 14.30 Signal transduction and second messengers prof.dr. A. Bast, Amsterdam NL 14.30 - 15.30 Selection of pharmacological models dr. C.L.E. Broekkamp, Oss, NL 16.00 - 17.00 Molecular biology in drug design dr. R. Leurs, Amsterdam NL 20.30 - 21.30 Case history 'anti-migraine agents' dr. F.P. van de Wijngaert, Zeist, NL Wednesday, October 25 Pharmacology (cont). 9.00 - 10.15 Clinical pharmacology: what happens to your molecule? prof.dr. A.F. Cohen, Leiden, NL 10.45 - 11.30 Case study in drug design: introduction dr. N. de Hoog, Haarlem, NL 11.30 - 12.30 The concept of drug selectivity prof.dr. H. Timmerman, Amsterdam,NL 13.30 - 17.30 Case study in drug design participants 20.30 - 21.30 Case history 'Omeprazole' dr. P. Lindberg, Molndal, Sweden Thursday, October 26 Fate of drugs 9.00 - 10.30 Introduction to the pharmacokinetics of drugs dr. W. Meuldermans, Beerse, B 11.00 - 12.00 Toxicology in industry dr. W. Coussement, Beerse, B 12.00 - 13.00 In vitro toxicology in drug research prof.dr. G.J. Mulder, Leiden, NL Lead finding and optimization 14.30 - 15.30 Combinatorial chemistry prof.dr. H.C.J. Ottenheijm, Oss, NL 16.00 - 17.00 Screening of biological materials dr. C.J. Latham, Slough, GB 20.30 - 21.30 Case history 'neuromuscular blockers' dr. L. van den Broek, Oss, NL Friday, October 27 Lead finding and optimization (cont.) 9.00 - 10.00 3D-databases in drug design dr. S. van Helden, Oss, NL 10.30 - 11.30 Molecular modeling in drug design prof.dr. J. Tollenaere, Beerse, B 11.30 - 12.30 Novel targets for drug design prof.dr. F. Nijkamp, Utrecht, NL 14.00 - 16.00 Case study in drug design: presentation participants REGISTRATION FORM IVth LACDR School on Medicinal Chemistry 24-27 October 1995 Name: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Organization: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Position: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Address:. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Postal Code:. . . . . . . . . . . . . . . . . . . . . . . . City: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . State/country:. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Telephone:. . . . . . . . . . . . . . . . . . . . . . . . . Telefax:. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Date of arrival: Date of Departure: Signature: Return by fax or regular mail to: LACDR-Secretariat, c/o Mrs. F.J. Velthorst, P.O. Box 9502, 2300 RA Leiden, The Netherlands Phone 31 71 274341; Fax 31 71 274277 From owner-chemistry@ccl.net Mon Jul 3 07:54:09 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id HAA04532; Mon, 3 Jul 1995 07:44:32 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA08856; Mon, 3 Jul 95 13:44:21 +0200 X-Nupop-Charset: Swiss Date: Mon, 3 Jul 1995 13:44:21 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <49461.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Inventorying Linux comp. chem. software Dear Colleagues; This is my second and last posting on thismatter, at least for the time being. I am in the process of inventorying computational chemistry software that is available for execution _now_ under Linux. If you have written or ported any programmes that can be included in this register, kindly contact me with details at your earliest convenience. Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From owner-chemistry@ccl.net Mon Jul 3 08:54:09 1995 Received: from juliet.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.10/930601.1506) id IAA05380; Mon, 3 Jul 1995 08:39:53 -0400 Received: from cscmgb.cc.ic.ac.uk (actually host sg1.cc.ic.ac.uk) by juliet.ic.ac.uk with SMTP (PP); Mon, 3 Jul 1995 13:39:19 +0100 Received: from [155.198.224.89] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id NAA16484; Mon, 3 Jul 1995 13:39:41 +0100 X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 3 Jul 1995 12:41:00 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Chemical Applications of Virtual Reality Modelling Language The last two months or so has seen a rapid application of the so called VRML 3D scene description language to chemistry. Some five sites to our knowledge are now offering interesting 3D chemical "scenes", such as "navigable" 3D orbitals, macromodels and small molecules. Because VRML also can have hyperlinks, the possibilities for creating innovative 3D "documents" and courseware is considerable. If you have never seen VRML before, pay a visit to http://www.ch.ic.ac.uk/VRML/ where a collection of chemically oriented VRML material and sites is available. Currently, you will need a Unix workstation, but software for Windows and PowerMacs is due out "real soon now". If you know of any sites not in our list, please do let us know. As usual, it is possible to keep up with new sites for the time being, but maybe in just a few months time it will become very difficult! On a slightly different theme, has anyone produced any interesting 3D chemical material in Quicktime VR, an alternative 3D navigation protocol? Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.2; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. World-Wide Web URL: http://www.ch.ic.ac.uk/rzepa.html From owner-chemistry@ccl.net Mon Jul 3 10:09:10 1995 Received: from camsci.com for jsb2@camsci.com by www.ccl.net (8.6.10/930601.1506) id JAA07301; Mon, 3 Jul 1995 09:57:54 -0400 From: Date: Mon, 3 Jul 95 09:57:52 EDT Received: by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA19985; Mon, 3 Jul 95 09:57:52 EDT Message-Id: <9507031357.AA19985@camsci.com> To: CHEMISTRY@ccl.net Subject: Beta Testers Wanted: Chem3D/ChemFinder/ChemDraw CambridgeSoft Corporation has some openings for a LIMITED number of beta testers for the next versions of CS Chem3D Pro and CS ChemFinder Pro for the Macintosh. Anyone interested in participating should complete an application form available at http://www.camsci.com/betainfoform.html or by anonymous ftp from ftp.camsci.com in /pub/support/beta/README. Preference will be given to people running unusual hardware configurations (both very old and very new), unusual software, or planning to use the software in unusual ways. We also have an even more limited number of positions available for testers of ChemDraw, again with preference to unusual configurations. We do not at this time have any need for testers on platforms other than Macintosh, although if you complete a form we will keep your name on file. Please direct all responses to beta@camsci.com Jonathan Brecher Beta Test Manager CambridgeSoft Corporation beta@camsci.com From owner-chemistry@ccl.net Mon Jul 3 11:09:15 1995 Received: from matsci1.la.asu.edu for gryko@matsci1.la.asu.edu by www.ccl.net (8.6.10/930601.1506) id LAA08579; Mon, 3 Jul 1995 11:08:48 -0400 Received: by matsci1.la.asu.edu (920330.SGI/920502.SGI.AUTO) for chemistry@ccl.net id AA19686; Mon, 3 Jul 95 08:13:00 -0700 Date: Mon, 3 Jul 95 08:13:00 -0700 From: gryko@matsci1.la.asu.edu (Jan Gryko) Message-Id: <9507031513.AA19686@matsci1.la.asu.edu> To: chemistry@ccl.net Subject: X-ray powder spectrum Dear Netters: I am looking for a program to calculate X-ray powder spectrum from known: lattice constant, space group, and atomic positions in the unit cell. Please send any info to my private address: gryko@matsci1.la.asu.edu and I will post summary to the list. Thank you very much in advance. J. Gryko Arizona State University From owner-chemistry@ccl.net Mon Jul 3 11:54:13 1995 Received: from swifr9 for Thomas.Bally@unifr.ch by www.ccl.net (8.6.10/930601.1506) id LAA09833; Mon, 3 Jul 1995 11:53:01 -0400 Received: from sgpch1.unifr.ch by swifr9 with SMTP (PP); Mon, 3 Jul 1995 17:52:20 +0200 Received: from per-05-mt1-01.unifr.ch by sgpch1.unifr.ch via SMTP (940715.SGI.52/920502.SGI.AUTO) for @mailserver1.unifr.ch:POLLARD@CCIT.ARIZONA.EDU id AA10748; Mon, 3 Jul 95 17:52:20 GMT X-Sender: bally@sgpch1.unifr.ch Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 3 Jul 1995 17:55:39 +0100 To: chemistry@ccl.net From: Thomas.Bally@unifr.ch (Thomas Bally) Subject: CCL:cation calcs Cc: POLLARD@CCIT.ARIZONA.EDU John Pollard wrote: >I was wondering what people thought about the most viable molecular orbital >approach to dealing with finding optimized geometries for +1 cations of >organic molecules. I have been just using UHF theory. Are there better >theories for dealing with these species? We have been doing calculations on organic radical cations (and I think this must be what you are referring to by "+1 cations") for several years and have struggled endlessly with the UHF vs. ROHF problem one the one hand and with methods to account for dynamic correlation (CISD, MP2 etc.) on the other hand. In a nutshell, my present recommendations are the following: 1) If the value of your UHF wavefunction does not deviate too much from the correct value of 0.75 for a radical cation (i.e. is not higher than, say, 0.8), your UHF geometry is probably alright as far as the SCF level goes and you can use UMP2 without any problem to include dynamic correlation. However, watch out if you compare different isomers (or, generally, different points on a given poten- tial energy surface, such as minima and saddle points) because may vary considerably and thus introduce biases or lead to complete nonsense in UMP2. 2) If your UHF wavefunction is badly contaminated ( greater than 0.85), then your UHF *geometry* may still be quite alright, but you must be sceptical with regard to (relative) energies. In any event UMP2 becomes very questionable. Generally, you may be on safer ground if you use ROHF in this case, although this has its own problems, such as exclusion of spin polarization effects (which we sometimes find to be important even in geometry optimizations) and occasional artifi- cial symmetry breaking. Unfortunately, there is no *efficient* ROMP2 gradient code around so that ROMP2 geometry optimizations are a bit of a pain at this point and Hessians are nearly impossible to get. 2a) An added remark for UMP2/ROMP2: Whenever you use such perturbation type treatments, you must be keenly aware that they can only work successfully if your zero-order (SCF) wavefunction represents a reasonable approximation to the correlated one. We have encountered several cases of radical cations where this was *not* the case and MP2-type treatments produced complete nonsense because, for example, a single determinant (=configuration) did not serve as a reasonable description of the state under question. How to become aware and handle such problems would require an additional set of recommenda- tions. 3) If you want to stay on the SCF level, CASSCF may be a good alterna- tive, because, while it excludes spin contamination ( is always 0.75), it still accounts for spin polarization (how much depends on the size of your active space) and has the added benefit of showing you whether a single-determinant description is adequate (see 2a!). Gradients and even second derivatives are now available in several programs (Gaussian, Gamess) and the cost is not more than MP2 unless your active space is very big. However, when comparing different points on a surface you must be very careful in the choice of your active space or you run into discontinuities and artefacts. If you have access to Molcas, you can even do MP2(single point) calculations on your CASSCF wavefunction. 4) If the size of your molecule allows this and you have a good vector computer at your disposition, you may want to take advantage of the fact that QCISD gradients are available in Gaussian. We have done geometry optimizations on several C4 and C5 species by QCISD and it worked fine. Hessians are, however, usually unaffordable. At the QCISD (or CCSD) level of calculations, it no longer really matters whether you start out with an ROHF or a UHF wavefunction (the pertur- bation treatment corrects for the errors inherent in both) and thus you somehow "transcend" the ROHF/UHF problem and you have a very effi- cient method for accounting for dynamic correlation. 5) In our recent (and, admittedly, at this point limited) experience, Densitiy Functional methods, in particular the Becke3-LYP variety as implemented in Gaussian, gives geometries in very close agreement with those found at the QCISD level. Relative energies are another matter, but as far as geometries go, DFT may be the panacea we are all looking for. UHF-DFT wavefunctions are usually not very badly contaminated, but they do take spin polarization into account (which is sometimes important in shaping potential energy surfaces). On the other hand they are relatively inexpensive unless you use very fine grids (such as it is unfortunately default in G94) and appear to account quite successfully for dynamic correlation. So far we have not detected any case of a bad failure of Becke3-LYP, but do not take this as a guarantee! I think this is all I can say in this kind of space. I wish you good luck! thomas *-------------------------------------------------------------------------* | Prof. Thomas Bally | E-mail: Thomas.Bally@unifr.ch | | Institute for Physical Chemistry | WWW page: | | University of Fribourg | http://sgich1.unifr.ch/pc.html | | Perolles | | | CH-1700 FRIBOURG | Tel: 011-41-37 29 8705 | | Switzerland | FAX: 011-41-37 29 9737 | *-------------------------------------------------------------------------* From owner-chemistry@ccl.net Mon Jul 3 12:24:59 1995 Received: from rani.chem.yale.edu for erin@rani.chem.yale.edu by www.ccl.net (8.6.10/930601.1506) id MAA10272; Mon, 3 Jul 1995 12:11:13 -0400 Received: by rani.chem.yale.edu; Mon, 3 Jul 95 12:11:13 -0400 From: Erin Duffy Message-Id: <9507031611.AA08661@rani.chem.yale.edu> Subject: Re: CCL:parameters for Ln To: chemistry@ccl.net Date: Mon, 3 Jul 95 12:11:13 EDT X-Mailer: ELM [version 2.3 PL11] Hi - This might really be fishing, but... Is there anyone who is developing or uses reasonable nonbonded potential function parameters (standard Coulomb + L-J 6-12 format) for lanthanides and who is willing to share them? Thanks in advance. - Erin Duffy (eduffy@laplace.csb.yale.edu) From owner-chemistry@ccl.net Mon Jul 3 16:24:14 1995 Received: from usc.edu for wenbin@photonics.usc.edu by www.ccl.net (8.6.10/930601.1506) id QAA13504; Mon, 3 Jul 1995 16:15:11 -0400 Received: from photonics.usc.edu (wenbin@photonics.usc.edu [128.125.12.3]) by usc.edu (8.6.12/8.6.4) with ESMTP id NAA14198 for ; Mon, 3 Jul 1995 13:15:11 -0700 Received: (wenbin@localhost) by photonics.usc.edu (8.6.12/8.6.7+ucs) id NAA09867 for chemistry@ccl.net; Mon, 3 Jul 1995 13:15:11 -0700 Date: Mon, 3 Jul 1995 13:15:11 -0700 From: wenbin Message-Id: <199507032015.NAA09867@photonics.usc.edu> To: chemistry@ccl.net Subject: Parallel computer platform Dear Netter: Our group plans to procure a distributed-memory parallel computer platform to perform large-scale MD simulations. Initially we may not be able to afford many nodes, but we expect to get more money to buy more nodes in the coming years. So the ideal system should be expandable. Could someone give us some information what kind system may be a wise choice at current time and in future and where we can get quotation for such system? Thanks in advance. Wenbin Yu Dept. of Material Science and Engineering University of Southern California Los Angeles, CA 90089-0241 From owner-chemistry@ccl.net Mon Jul 3 19:39:16 1995 Received: from bunyip.cc.uq.oz.au for wong@chem.chemistry.uq.oz.au by www.ccl.net (8.6.10/930601.1506) id TAA15462; Mon, 3 Jul 1995 19:37:41 -0400 Received: from chem.chemistry.uq.oz.au by bunyip.cc.uq.oz.au with SMTP (PP); Tue, 4 Jul 1995 09:37:21 +1000 Received: by chem.chemistry.uq.oz.au (5.65/DEC-Ultrix/4.3) id AA02697; Tue, 4 Jul 1995 09:37:16 +1000 Message-Id: <9507032337.AA02697@chem.chemistry.uq.oz.au> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 4 Jul 1995 21:38:58 +0900 To: CHEMISTRY@ccl.net From: wong@chem.chemistry.uq.oz.au (Richard Wong) Subject: Re: CCL:cation calcs >John Pollard wrote: > >I was wondering what people thought about the most viable molecular orbital >approach to dealing with finding optimized geometries for +1 cations of >organic molecules. I have been just using UHF theory. Are there better >theories for dealing with these species? > There is a recent article (J. Phys. Chem. 1995, Vol 99, p8582-8588) which reported the performance of a variety theoretical procedures, UHF, UMP2, PMP2, RMP2, UB-LYP, UQCISD and UQCISD(T), for studying open-shell systems. Although the paper is focused on radical addition reactions, the results should be applicable to general spin contaminiation problem of open-shell systems (radicals and radical cations). Cheers! Richard ++~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~++ || __ |\ Dr. Ming Wah (Richard) Wong || || / |_| \ ----------------------------------------------|| || .' \ Department of Chemistry || || / *\ The University of Queensland || || \ __ / Brisbane, Qld 4072, Australia || || \_.-' \_ / Fax: +61 7 365 4299 | Phone: +61 7 365 3829 || || v email address: wong@chem.chemistry.uq.oz.au || ++~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~++