From chemistry-request@www.ccl.net Tue Feb 16 00:29:48 1999 Received: from mail.raex.com (akr-romp-56-5.raex.com [204.42.56.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id AAA29060 Tue, 16 Feb 1999 00:29:43 -0500 (EST) From: DaveCam@raex.com Message-Id: <199902160529.AAA29060@www.ccl.net> To: Subject: Thyroid help Date: Tue, 16 Feb 1999 03:11:20 Hello,,I need to find an organization,,or group, that will "import" a thyroid medicine for my friend! Its extremely important that she gets this medicine soon!!! The Name of the thyroid medicine is "Proloid",,and its available in "Chile" South America! We have the proper prescription,,we just need a source to be kind of the middleman! I have been on this pursuit for several years, and managed to get it one time for my friend, from a private individual who lived in Chile. This should not be hard to recieve, but as you can see,,it surely has been!!This is a natural thyroglobulin product,,not the Synthetic proloid-s that comes out of Mexico! This is "EXTREMELY" Important she recieves this medicine soon! email me..or you can call collect at 330-673-8901. Just say this is regarding "proloid",,,By the way,,i have tried many other avenues,,ex. red cross,,fda,,etc. Thank you for your Help!! Dave Campano davecam@raex.com From chemistry-request@www.ccl.net Tue Feb 16 01:56:26 1999 Received: from mail.anrb.ru ([62.76.11.150]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA29340 Tue, 16 Feb 1999 01:56:24 -0500 (EST) Received: from mail.anrb.ru (62.76.10.102 [62.76.10.102]) by mail.anrb.ru with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.1960.3) id 127VCL17; Tue, 16 Feb 1999 12:45:24 +0500 Date: Tue, 16 Feb 1999 11:54:18 +0500 From: "Andrew B. Ryzhkov" X-Mailer: The Bat! (v1.036) S/N F16EAEA6 Reply-To: "Andrew B. Ryzhkov" Organization: Institute of Organic Chemistry URC RAS Priority: Normal Message-ID: <7496.990216@anrb.ru> To: "CCL" Subject: PC GAMESS SCF Benchmark Replies Summary. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, Week ago I have posted in CCL conference my letter with PC GAMESS SCF benchmark results. Some people have replied to me and they had various notes. They are Matt Challacombe, Slawomir Janicki, John McKelvey, Alex. A. Granovsky and Theresa L. Windus. Many thanks all. You can see their comments at the end of my page. http://members.tripod.com/~RedAndr/bench/ My previous message: >Dear CCLers, > >I have did comparison between various implementations SCF method in PC GAMESS: >Direct, simply Conventional and Conventional with AO integral packing. >I have graphed the relation between SCF time and number of carbon atom >in hydrocarbons chain, and between SCF time and number of AO integral. >Also I have calculated scales for they. >You can see results and diagrams on my pages: > >http://members.tripod.com/~RedAndr/bench/ > >Sincerely, Andrew. > > /===============================================\ > | E-mail: RedAndr@anrb.ru | > | RedAndr@usa.net | > | WWW: http://members.tripod.com/~RedAndr | > +-----------------------------------------------+ > | Institute of Organic Chemistry | > | Ufa Research Center | > | Russian Academy of Sciences. | > \===============================================/ From chemistry-request@www.ccl.net Tue Feb 16 04:00:51 1999 Received: from iris.inc.bme.hu (iris.inc.bme.hu [152.66.63.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA29953 Tue, 16 Feb 1999 04:00:49 -0500 (EST) Received: from localhost (dino@localhost) by iris.inc.bme.hu (8.9.1/8.9.1) with ESMTP id KAA24637 for ; Tue, 16 Feb 1999 10:00:47 +0100 (BUD) Date: Tue, 16 Feb 1999 10:00:46 +0100 From: Szieberth Denes To: chemistry@www.ccl.net Subject: metallic bond Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL-ers, On the basis of Bader's atoms-in-molecules analyses can anythig be said about the 'metallic' nature of a bond? If yes, how? regards, Denes Szieberth From chemistry-request@www.ccl.net Tue Feb 16 04:42:03 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA00154 Tue, 16 Feb 1999 04:42:00 -0500 (EST) Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id KAA11287; Tue, 16 Feb 1999 10:41:46 +0100 From: Jochen Kuepper Organization: Heinrich-Heine-Universitaet To: Tapas Kar , "Comp. Chem. List" Subject: Re: CCL:G:Most efficient box within $40K Date: Tue, 16 Feb 1999 10:40:52 +0100 X-Mailer: KMail [version 1.0.14] Content-Type: text/plain References: MIME-Version: 1.0 Message-Id: <99021610414602.07243@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id EAA00155 On Mon, 15 Feb 1999 Tapas Kar wrote: > I am looking for expert's recommendation to buy a new box which >will be fully dedicated to Gaussian98/Gamess etc jobs and which should >be able to handle efficiently large calculations (e.g., more than 100 >atomic systems). Our budget is about $40K. Take a look at Compaqs new Alpha *264 machines, they'll fly :-) Greetings, Jochen ----------------------------------------------------------------------- Jochen K"upper Heinrich-Heine-Universit"at D"usseldorf jochen@uni-duesseldorf.de Institut f"ur Physikalische Chemie I Universit"atsstr. 1, Geb 26.43 Raum 02.29 phone ++49-211-8113681 40225 D"usseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen ----------------------------------------------------------------------- From chemistry-request@www.ccl.net Tue Feb 16 06:40:10 1999 Received: from joker.chem.york.ac.uk (joker.chem.york.ac.uk [144.32.180.41]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA00537 Tue, 16 Feb 1999 06:40:09 -0500 (EST) From: meike@joker.chem.york.ac.uk Received: (from meike@localhost) by joker.chem.york.ac.uk (AIX4.2/UCB 8.7/8.7) id LAA04036 for CHEMISTRY@www.ccl.net; Tue, 16 Feb 1999 11:37:53 +0100 (NFT) Date: Tue, 16 Feb 1999 11:37:53 +0100 (NFT) Message-Id: <199902161037.LAA04036@joker.chem.york.ac.uk> To: CHEMISTRY@www.ccl.net Subject: f77 Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-MD5: DjO/oOac3Gcw3WNpTs4z/w== Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id GAA00538 Dear CCler, I am using an IBM 6000 workstation with AIX 4. I tried to compile the file test.f ( xldb test.f*) and get the following error message which is not described in my manual: xldb: Error: exec of "test.f" failed. errno=8: Exec format error xldb: "test.f" terminated. Termination code is: -1. I wopuld appreciate any help and tips, Meike From chemistry-request@www.ccl.net Tue Feb 16 09:35:07 1999 Received: from vega.ciam.unibo.it (vega.ciam.unibo.it [137.204.214.165]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA02971 Tue, 16 Feb 1999 09:35:02 -0500 (EST) Received: from gandalf.ciam.unibo.it (localhost [127.0.0.1]) by vega.ciam.unibo.it (8.8.5/8.8.5) with ESMTP id PAA27341 for ; Tue, 16 Feb 1999 15:44:43 +0100 Sender: giampi@vega.ciam.unibo.it Message-ID: <36C9845B.5821CE3D@gandalf.ciam.unibo.it> Date: Tue, 16 Feb 1999 15:44:43 +0100 From: Miscione X-Mailer: Mozilla 4.04 [en] (X11; I; Linux 2.0.30 i486) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Molecular mechanics (metals) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, could anybody please let me have info/advises on good molecular mechanics software package supporting transition metals? I will sumarize. Thank you in avance, -- Gian Pietro Miscione From chemistry-request@www.ccl.net Sat Feb 13 18:02:16 1999 Received: from smtp7.ny.us.ibm.com (smtp7.ny.us.ibm.com [198.133.22.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA14100 Sat, 13 Feb 1999 18:02:11 -0500 (EST) From: whuber@almaden.ibm.com Received: from westrelay01.boulder.ibm.com (westrelay01.boulder.ibm.com [9.99.132.204]) by smtp7.ny.us.ibm.com (8.8.7/8.8.7) with ESMTP id SAA72770 for ; Sat, 13 Feb 1999 18:01:06 -0500 Received: from d53mta03h.boulder.ibm.com (d53mta03h.boulder.ibm.com [9.99.142.3]) by westrelay01.boulder.ibm.com (8.8.7/NCO v1.8) with SMTP id QAA113082 for ; Sat, 13 Feb 1999 16:01:32 -0700 Received: by d53mta03h.boulder.ibm.com(Lotus SMTP MTA Internal build v4.6.2 (651.2 6-10-1998)) id 87256717.007E7B0E ; Sat, 13 Feb 1999 16:01:30 -0700 X-Lotus-FromDomain: IBMUS To: chemistry@www.ccl.net Message-ID: <87256717.007E79A5.00@d53mta03h.boulder.ibm.com> Date: Sat, 13 Feb 1999 15:01:22 -0800 Subject: Histograms over SO(3) Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline Does anyone have a pointer to a simple method for histogramming a distribution of rotations - that is, a parametrization of SO(3) that leads to 'cubic' bins of equal volume? Wolfgang Huber IBM Almaden From chemistry-request@www.ccl.net Sat Feb 13 03:39:03 1999 Received: from sc2a.unige.ch (sc2a.unige.ch [129.194.48.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA12510 Sat, 13 Feb 1999 03:39:02 -0500 (EST) From: David.DeVito@chiphy.unige.ch Received: from sc2a.unige.ch by sc2a.unige.ch (PMDF V5.2-30 #32424) id <01J7OV9K59SG00237T@sc2a.unige.ch> for CHEMISTRY@www.ccl.net; Sat, 13 Feb 1999 09:39:01 MET Date: Sat, 13 Feb 1999 09:39:01 +0100 (MET) Subject: PCM jobs with Gaussian 98 To: CHEMISTRY@www.ccl.net Message-id: <01J7OV9K5BO200237T@sc2a.unige.ch> X-VMS-To: CHEMISTRY@www.ccl.net MIME-version: 1.0 Content-type: text/plain; CHARSET=US-ASCII Hello ! I'd like to optimize an hexaaquo rhodium (III) complex including solvent effects but I don't know if I have to use a PCM standard job or a SCI-PCM job with the Gaussian 98 software. Does anyone have experience in this domain ? There are many parameters to set in this kind of job; what are the best ones (number of tesserae, scaling factor, etc) ? Thanks for the preciously help ! Best regards at all. D. De Vito (University of Geneva, Physical Chemistry Dept). From chemistry-request@www.ccl.net Mon Feb 15 04:54:45 1999 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA19036 Mon, 15 Feb 1999 04:54:41 -0500 (EST) Received: from chemie.uni-marburg.de (pc15142.Chemie.Uni-Marburg.DE [137.248.151.103]) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with ESMTP id KAA16019; Mon, 15 Feb 1999 10:54:35 +0100 (MET) Message-ID: <38A92243.3B75E1EA@chemie.uni-marburg.de> Date: Tue, 15 Feb 2000 10:54:11 +0100 From: Jamal Uddin X-Mailer: Mozilla 4.07 [en] (Win95; I) MIME-Version: 1.0 To: Maija Lahtela , chemistry@www.ccl.net Subject: Re: CCL:G:Help need with NBO References: Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi Maija, Those WARNINGs are quiet usual. When NBO program prints Natural Atomic Orbitals (1s, 2s, 3s etc. ), it does on the basis of the energy order or on the basis of occupancy. The WARNING message "Population inversion" comes when, the orbital occupancies and energy ordering don't match or don't coincide. suppose, for example when one of 3d orbital lies below in energy, but it's population (occupancy) is lower than 4s or any of 4p orbitals, then population inversion occurs and should print warning massage. For core (NAO treated as unhybridized single center core NBO) orbitals, which in formal Lewis sense should be filled by 2 electrons. Sometimes due to unphysical mixing of core and valence lone pairs, the core occupancy goes below the threshold <1.9990e) and should print worning massage However, your NBO analysis should be ok. Cheers. Jamal ------------------------------------------------------- Md. Jamal Uddin AK Frenking Fachbereich Chemie Philipps-Universität Marburg D-35032, Marburg Germany email: jamal@chemie.uni-marburg.de Tel : +49 6421 285549 -------------------------------------------------------- Maija Lahtela wrote: > Dear CCLers, > > I am trying to do NBO (Natural Bond Orbital) analysis within > Gaussian98 ( options for calculation b3lyp/6-311+g* scf=tight pop=nboread > IOP(3/59=9)). In the middle of calculations following warning appear: > > WARNING: 1 low occupancy (<1.9990e) core orbital found on P 3 > 1 low occupancy (<1.9990e) core orbital found on C 5 > > WARNING: Population inversion found on atom P 3 > Population inversion found on atom O 4 > Population inversion found on atom C 5 > Population inversion found on atom C 6 > Population inversion found on atom C 7 > Population inversion found on atom C 8 > Population inversion found on atom C 9 > Population inversion found on atom C10 > Population inversion found on atom O11 > Population inversion found on atom S13 > > I am not sure I understand what happend. Can somebody > give me some hints or comments on that? > Thank you for your help in advance > > Sincerely Yours, > Maija Lahtela-Kakkonen > > *************************************** > Maija Lahtela-Kakkonen > Researcher > CSC-Center for Scientific Computing > P.O.Box 405 > FIN-02101 ESPOO FINLAND > TEL 358-9-4572079 > FAX 358-9-4572302 > E-MAIL mlahtela@csc.fi > *************************************** > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: mlahtela@csc.fi > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html From chemistry-request@www.ccl.net Mon Feb 15 06:49:07 1999 Received: from qpc048.uni-muenster.de (jerryc@QPC048.UNI-MUENSTER.DE [128.176.126.34]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA19349 Mon, 15 Feb 1999 06:49:03 -0500 (EST) Received: from localhost (jerryc@localhost) by qpc048.uni-muenster.de (8.8.8/8.8.8) with ESMTP id NAA11938 for ; Mon, 15 Feb 1999 13:49:56 +0100 Date: Mon, 15 Feb 1999 13:49:56 +0100 (MET) From: "Jerry C. C. Chan" To: chemistry@www.ccl.net Subject: AMD-K6/linux for G98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, We have a plan to get a linux box equipped with AMD-K6 for Gaussian 98 calculations. However, it seems that the recommended blas library and Portland Fortran compiler are optimized for Intel CPU only (I may be mistaken saying so). I would be grateful if anyone could share his/her experience concerning the following thoughts i. pay more money to buy Intel processor ii. go on with our plan (assuming that the performance of Linux/AMDK6-G98 won't be very different from Linux/IntelPII-G98) iii. keep the AMD but switch to NT/G98W instead of linux/G98 Many thanks, Jerry ****************************************************************** * Jerry Chun Chung CHAN chan@uni-muenster.de * * Universitaet Muenster phone: 0049-251-83-29156 * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 * * D-48149 Muenster * * Germany * ****************************************************************** From chemistry-request@www.ccl.net Mon Feb 15 07:12:20 1999 Received: from evia.ccf.auth.gr (evia.ccf.auth.gr [155.207.100.31]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA19395 Mon, 15 Feb 1999 07:12:16 -0500 (EST) Received: from 155.207.5.59 (amorgos.pharm.auth.gr [155.207.5.59]) by evia.ccf.auth.gr (8.9.1a/8.9.1) with SMTP id OAA07132 for ; Mon, 15 Feb 1999 14:12:10 +0200 (EET) Organization: Message-ID: <36C8103B.5B1B@pharm.auth.gr> Date: Mon, 15 Feb 1999 14:17:00 +0200 From: Alexandros Alexidis Reply-To: alexidis@pharm.auth.gr X-Mailer: Mozilla 3.0 (Macintosh; I; PPC) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: 2nd Announcement Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 7bit 2nd Announcement The Department of Pharmaceutical-Medicinal Chemistry, School of Pharmacy, Aristotelian University of Thessaloniki, in Colaboration with the Panhellenic Union of Pharmacists, organises the 6th Conference in Advanced Medicinal Chemistry, on 28 and 29 of May 1999. For more info please visit:http://amorgos.pharm.auth.gr/CAMC If you would like to participate, please fill the form below and send it to alexidis@pharm.auth.gr ---------------------------------------------------------------------------------------------- 6th Conference in Advanced Medicinal Chemistry 28-30 May 1997, Thessaloniki, GREECE. _____________________________________ REGISTRATION FORM Family Name __________________________ First Name ____________________________ Profession/Title ________________________ Mailing Address_________________________ ____________________________________ ____________________________________ Country ______________________________ Telephone_____________________________ Fax __________________________________ e-mail _______________________________ Name of Accompanying person/s_____________ ____________________________________ Plan to present poster (Yes/No)______________ Title______________________________________ __________________________________________ __________________________________________ REGISTRATION FEE Registartion Fee ($100, student $30)_____________ Accompanying Person ($40)_________________ _____________________________________ SOCIAL PROGRAMME Welcome reception (Incl.)__________________ Official Dinner ($40)______________________ Excursion ($50)__________________________ _____________________________________ PAYMENT Payment should be made to the organising committee (the 6th Conference in Advanced Medicinal Chemistry) or to Prof. P.N. Kourounakis by postal order to the address below: Prof. P.N. Kourounakis Aristotle University of Thessaloniki School of Pharmacy, Dept. Medicinal Chemistry Thessaloniki 54006, GREECE. Tel: 031-997627, Fax: 031-997622 _____________________________________ DATE _________________________________ SIGNATURE____________________________ ----------------------------------------------------------------------------------------_____________________________________ From chemistry-request@www.ccl.net Mon Feb 15 13:38:02 1999 Received: from dasher.wustl.edu (dasher.wustl.edu [128.252.162.151]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA22716 Mon, 15 Feb 1999 13:38:02 -0500 (EST) From: ponder@dasher.wustl.edu Received: from localhost by dasher.wustl.edu (5.65v3.2/1.1.10.5/27Sep98-1055PM) id AA24354; Mon, 15 Feb 1999 12:38:42 -0600 Message-Id: <9902151838.AA24354@dasher.wustl.edu> Reply-To: ponder@dasher.wustl.edu To: chemistry@www.ccl.net Cc: ponder@dasher.wustl.edu Subject: TINKER Protein Force Field Development Date: Mon, 15 Feb 99 12:38:42 -0600 X-Mts: smtp A postdoctoral position is available in Jay Ponder's lab at the Washington University School of Medicine in St. Louis to work on the development and validation of a "next generation" force field for proteins. The work will use a polarizable multipole-based description of electrostatics and other new functional forms in order to increase the accuracy of the underlying parameterization. Validation and testing will done via MD simulation of peptide crystals, comparison with ab initio and DFT calculations, and application to a variety of biological systems of current interest. Our group also develops and maintains the TINKER molecular mechanics/dynamics package (see http://dasher.wustl.edu/tinker/) and it is anticipated that parameters will be made available through this package as well as standard publications. The position requires some prior experience with force field parameterization and basic background in biomolecular modeling. Familiarity with programming of simulation computer codes (Fortran) and statistical mechanics will be helpful. The project has current NSF funding (Award #9808317). An initial appointment for one year will be renewable for additional years. Anyone interested in being considered for this position should send a resume and the names of three references to: Dr. Jay W. Ponder Washington University School of Medicine Biochemistry & Molecular Biophysics, Box 8231 660 South Euclid Avenue St. Louis, MO 63110 phone: (314) 362-4195 fax: (314) 362-7183 Applications or questions can also be directed to me via email addressed to ponder@dasher.wustl.edu