From chemistry-request@server.ccl.net Sat Jan 22 16:50:46 2000 Received: from pythagoras.physics.upatras.gr (pythagoras.physics.upatras.gr [150.140.159.71]) by server.ccl.net (8.8.7/8.8.7) with SMTP id QAA30504 for ; Sat, 22 Jan 2000 16:50:45 -0500 Received: (qmail 19570 invoked from network); 22 Jan 2000 20:45:37 -0000 Received: from egppp2.physics.upatras.gr (HELO stelios) (150.140.159.94) by pythagoras.physics.upatras.gr with SMTP; 22 Jan 2000 20:45:37 -0000 Message-ID: <001701bf45a2$0c8c4100$5e9f8c96@stelios> From: "garoufal" To: Subject: source for two electron integrals Date: Mon, 13 Dec 1999 21:41:27 +0200 Dear CCLers I wonder if there is any free fortran source code for evaluating two electron integrals. Thanks in advance ____________________________________ Christos S. Garoufalis Dept. of Physics, University of Patras, Greece ____________________________________ From chemistry-request@server.ccl.net Sat Jan 22 18:54:14 2000 Received: from iris.iupui.edu (iris.iupui.edu [134.68.220.32]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA30935 for ; Sat, 22 Jan 2000 18:54:14 -0500 Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by iris.iupui.edu (8.9.3/8.9.3/1.2IUPUIPO) with SMTP id RAA32408 for ; Sat, 22 Jan 2000 17:49:01 -0500 (EST) Message-ID: Date: 22 Jan 2000 17:59:35 -0500 From: "Boyd" Subject: Prize for best paper To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.1.0 CCLers, A $1000 Prize to be given at the Emerging Technologies Symposium in Washington, DC. The Amercian Chemical Society's Computers in Chemistry Division (COMP) is organizing a special symposium of contributed papers at the Washington, DC, national meeting of the American Chemical Society, August 20-24, 2000. A $1000 will be awarded to the best oral paper presented at the Emerging Technologies Symposium. You are invited to participate. The symposium is open to everyone. The papers will be evaluated based on the impact the research will have on the future of computational chemistry and allied sciences. To participate, e-mail a 1000-word abstract to me as soon as possible, but no later than April 1, 2000. The abstract must be in text-only or MS Word. These long abstracts will be reviewed by a panel of experts. The best contributions will be selected for oral presentations at the meeting in Washington. The remaining contributions will be presented at a special evening poster session. It is essential that you ALSO submit a short regular ACS abstract to the web-based system at http://www.acs.org/meetings/ by April 12. At the meeting, the oral presentations will be judged by the panel of experts, and the winner of the $1000 prize will be selected and awarded following the talks. Sincerely, Donald B. Boyd, Ph.D. Editor, Journal of Molecular Graphics and Modelling (publication of the ACS COMP division and MGMS) http://chem.iupui.edu/~boyd/jmgm.html Editor, Reviews in Computational Chemistry http://chem.iupui.edu/rcc/rcc.html Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu From chemistry-request@server.ccl.net Sat Jan 22 22:50:47 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA31905 for ; Sat, 22 Jan 2000 22:50:46 -0500 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id SAA18137; Sat, 22 Jan 2000 18:44:59 -0800 (PST) Received: from dial16.msi.com(146.202.9.116) by mailhost.msi.com via smap (V2.0) id xmab18131; Sat, 22 Jan 00 18:44:38 -0800 Message-Id: <4.2.0.58.20000122183414.00ae7160@146.202.6.218> X-Sender: nxt@146.202.6.218 X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Sat, 22 Jan 2000 18:35:44 -0800 To: Alexander Hofmann From: Noppawan Tanpipat Subject: Re: CCL:Summary - software for periodic systems Cc: chemistry@ccl.net In-Reply-To: References: <4.2.0.58.20000114092431.00acfdc0@146.202.6.218> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Hi Alex, Actually, the commercial version of DMol3 v4.2 with multiple k-points is scheduled to be released to the general public the beginning of March, 2000. Best regards, Noppawan At 01:15 PM 1/16/00 +0100, Alexander Hofmann wrote: > > > > Hi, > > > > Actually the multiple k-points capability has already been implemented in > > the new version of DMol3 (v4.2). > > > > > >It's true, but my local MSI-dealer told me, that members of MSI catalysis >consortia will get the code in the next month, but the 'normal' MSI >customer has got to wait until late 2000. > >Perhaps there are some new developments? By the way, DMol3 is very fast >(in comparison with CASTEP for large systems (20 and more atoms)). > >best regards > >Alex > >--- > >Dr. Alexander Hofmann >Institut fuer Angewandte Chemie Berlin-Adlershof e.V. >Richard-Willstaetter-Str. 12 > >D-12489 Berlin > >hofmann@aca-berlin.de > >Tel.: 030/6392-4408 >Fax.: 030/6392-4350 > >PGP-Private key: >http://www.uni-leipzig.de/~quant/hofmann/alexander.hofmann.pubkey.asc +++++++++++++++++++++++++++++ Noppawan Tanpipat, Ph.D. Product Manager, Quantum Chemistry Molecular Simulations Inc. 9685 Scranton Road San Diego, CA 92121 USA Tel: (858) 799-5332 Fax: (858) 458-0136 Email: nxt@msi.com Web: http://www.msi.com From chemistry-request@server.ccl.net Sat Jan 22 23:51:13 2000 Received: from europe.std.com (europe.std.com [199.172.62.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA32097 for ; Sat, 22 Jan 2000 23:51:13 -0500 Received: from world.std.com (root@world-f.std.com [199.172.62.5]) by europe.std.com (8.9.3/8.9.3) with ESMTP id WAA11053 for ; Sat, 22 Jan 2000 22:45:56 -0500 (EST) Received: (from jle@localhost) by world.std.com (8.9.3/8.9.3) id WAA00482 for chemistry@ccl.net; Sat, 22 Jan 2000 22:44:50 -0500 (EST) Date: Sat, 22 Jan 2000 22:44:50 -0500 (EST) From: Joe M Leonard Message-Id: <200001230344.WAA00482@world.std.com> To: chemistry@ccl.net Subject: Abstracts on line? Folks, Are the abstracts from COMP and CINF for the ACS National Meetings on-line somewhere? I checked the ACS Divisional web page, but that seemed to have busted links - so I thought I'd ask CCL... Thanks in advance! Joe Leonard jle@world.std.com From chemistry-request@server.ccl.net Sun Jan 23 06:26:12 2000 Received: from sunu450.rz.ruhr-uni-bochum.de (sunu450.rz.ruhr-uni-bochum.de [134.147.64.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA01188 for ; Sun, 23 Jan 2000 06:26:12 -0500 From: Christoph.van.Wuellen@ruhr-uni-bochum.de Received: (qmail 20324 invoked from network); 23 Jan 2000 10:20:54 -0000 Received: from sgi249.rz.ruhr-uni-bochum.de (134.147.64.2) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 23 Jan 2000 10:20:54 -0000 Received: (qmail 28732 invoked by uid 10283); 23 Jan 2000 10:20:40 -0000 Message-ID: <20000123102040.28731.qmail@sgi249.rz.ruhr-uni-bochum.de> Subject: Re: CCL:source for two electron integrals To: garoufal@physics.upatras.gr (garoufal) Date: Sun, 23 Jan 100 11:20:40 +0100 (MET) Cc: chemistry@ccl.net In-Reply-To: <001701bf45a2$0c8c4100$5e9f8c96@stelios> from "garoufal" at Dec 13, 99 09:41:27 pm X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit I have written a general two-electron program using the Rys polynomial method. This code is not optimized to the limit (its intended use is a reference implementation, material for students etc.) and I could give it to whoever wants to look at it. The code is restricted to segmented contraction, general contraction involves additional (memory management) complications unrelated to the evaluation of primitive integrals. There is one part however coming from old HONDO stuff, namely the evaluation of the roots of Rys polynomials. The original routines rt123, root4, root5 etc. are very old (from 1975) but if they are "free" I do not know. If you are still interested, mail me directly. ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ From chemistry-request@server.ccl.net Sun Jan 23 21:09:36 2000 Received: from wyrm.its.uow.edu.au (wyrm.its.uow.edu.au [130.130.68.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA05066 for ; Sun, 23 Jan 2000 21:09:26 -0500 Received: from vervoid.uow.edu.au (vervoid.uow.edu.au [130.130.120.8]) by wyrm.its.uow.edu.au (8.9.1a/8.9.3) with ESMTP id MAA01309 for ; Mon, 24 Jan 2000 12:03:48 +1100 (EST) Received: from uow.edu.au (renate.sci.uow.edu.au [130.130.56.153]) by vervoid.uow.edu.au (8.9.1a/8.9.3) with ESMTP id MAA28739 for ; Mon, 24 Jan 2000 12:03:46 +1100 (EST) Message-ID: <388BB528.8DBBFE94@uow.edu.au> Date: Mon, 24 Jan 2000 12:12:55 +1000 From: Renate Griffith Reply-To: renate_griffith@uow.edu.au Organization: University of Wollongong X-Mailer: Mozilla 4.6 (Macintosh; I; PPC) MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: charge re-inforced Hbond in bioamine GPCRs Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all! Can anybody point me to experimental evidence for the charge re-inforced Hbond between the protonated amine function of the ligand and the conserved aspartate of TM3 and its strength? I am aware that if you mutate the aspartate to - say - an alanine, the binding affinity of ligands goes down (even in this case there are some controversies in the alpha adrenergic field as to how much it goes down for antagonists versus agonists)). I don't seem to be able to find the opposite: what happens if you make an uncharged analogue of - say - adrenaline, with a CH2 group instead of the nitrogen, what is its binding affinity? Or what happens, if you make an analogue with a quarternary nitrogen (replace the H with CH3), which still is charged, but does not have a proton attached? Has anybody got any references and/or binding data (any bioamine GPCR is of interest)? I am currently chasing up an oldish potential reference from the Melchiorre group in "Farmaco" about the quarternary nitrogen case. Anybody know about that or has the paper handy? Thanks for your help. Regards Renate -- Dr. Renate Griffith Phone: +61 (0)2 4221 3516 Research Fellow Fax: +61 (0)2 4221 4287 Department of Chemistry Email: renate_griffith@uow.edu.au University of Wollongong Northfields Ave Wollongong, NSW 2522 Australia