From chemistry-request@ccl.net Mon Apr 5 11:06:38 2004 Received: from smtp4.server.rpi.edu (smtp4.server.rpi.edu [128.113.2.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i35F6bjs011576 for ; Mon, 5 Apr 2004 11:06:38 -0400 Received: from rpi.edu (omniocular-46.dynamic.rpi.edu [128.113.135.55]) by smtp4.server.rpi.edu (8.12.8/8.12.8) with ESMTP id i35FA7FQ013070; Mon, 5 Apr 2004 11:10:13 -0400 Message-ID: <407176B9.3D8FD5DB(at)rpi.edu> Date: Mon, 05 Apr 2004 11:09:45 -0400 From: "Curt M. Breneman" X-Mailer: Mozilla 4.8 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry(at)ccl.net, qsar_society(at)accelrys.com Subject: Philadelphia ACS Meeting : CCG Excellence Award (Graduate Travel Fellowship) Applications Due April 9th! Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Scanned-By: CanIt (www . canit . ca) X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net A quick POST- ACS Anaheim REMINDER...................................... Applications for CCG Excellence Awards are due April 9th, 2004 for the Philadelphia National ACS Meeting in the Fall of 2004. The abstract deadlines for OAsys submission to the COMP Division is April 16th, so we plan to announce winners by this date. Application for these awards is a two-step process. First, an application for the Award must be submitted to the Treasurer of the COMP division for consideration by a panel of experts. The application consists of an extended (2-page) abstract of the poster or presentation along with a letter of support from the research advisor, a two page CV, and a personal statement. Electronic submission via E-mail attachment is preferred. Secondly, an abstract of a poster or oral presentation in the COMP program must be submitted through the ACS OASYS system for online submissions prior to the deadline for the meeting at which the awards will be presented (Philadelphia, in this case). Awardees are chosen on the basis of the quality and significance of the research to be presented, as well as the strength of the supporting letter and other materials. All graduate students are encouraged to submit applications for the Awards. Students from the same research group are encouraged to apply. Students from research groups that have won awards at previous ACS meetings are also encouraged to submit applications. Awards will be given only to those individuals making presentations, and not to co-authors. For questions, contact: Prof. Curt M. Breneman; Treasurer, ACS COMP Division; RPI Department of Chemistry; 110 8th St.; Troy, NY 12180 To see photos and details of previous winners, see: http://membership.acs.org/C/COMP/CCG/ccg.html#winners From chemistry-request@ccl.net Sun Apr 4 16:02:26 2004 Received: from mail.yourhostingaccount.com (mail.yourhostingaccount.com [38.113.1.55]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i34K2Pjs000890 for ; Sun, 4 Apr 2004 16:02:25 -0400 Message-Id: <200404042002.i34K2Pjs000890[at]server.ccl.net> Received: server.yourhostingaccount.com ([10.1.1.1] helo=server.yourhostingaccount.com) by mail.yourhostingaccount.com with esmtp (Exim 4.30) id 1BADsU-0003GI-R3 for CHEMISTRY[at]ccl.net; Sun, 04 Apr 2004 16:05:58 -0400 Received: from adsl-64-166-142-98.dsl.snfc21.pacbell.net ([64.166.142.98] helo=Hummer) by smtp.yourhostingaccount.com with asmtp (Exim 4.30) id 1BADsU-0001sf-Kh for CHEMISTRY[at]ccl.net; Sun, 04 Apr 2004 16:05:58 -0400 From: "Warren DeLano" To: Subject: PyMOL 0.95 Released Date: Sun, 4 Apr 2004 13:05:51 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Mailer: Microsoft Office Outlook, Build 11.0.5510 Thread-Index: AcQagDq133sXGvJWQFmMskPmYzrOEQ== X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 Sender: "Warren DeLano" X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Computational Chemists: PyMOL 0.95 has been released. If you haven't tried PyMOL in the last 6-12 months, then it is definitely time for another look. If you're already using PyMOL, then please enjoy the new release! http://pymol.sf.net http://pymol.sf.net/obtaining.html What's new in PyMOL 0.95? - Presets (in the Action menu) provide common views very quickly. - Context-specific pop-up menus now direct actions to where you point. - Mouse wheel can now control clipping slab width and position. - Improved look-and-feel, including bigger controls and longer names. - Appearance wizard facilitates color and representation control. - Labels can now be ray traced & with new fonts (label_font_id=0,1,2,3,4). - Two new surface types: dots (surface_type=1) & tri-mesh (surface_type=2) added. - Better handling of alpha-channel for semi-transparent figures. - Cartoons and spheres can now be "picked" using the mouse. - Roving origin behavior has been improved. - New cross-platform build for OS X uses Tcl/Tk under X11 without Fink. - Molecular picking and editing is now more general. - Numerous features and tweaks have been added. - Various major and minor bugs have been fixed. An official 0.95 release of the MacPyMOL Incentive Product for OS X is also available for download. http://delsci.com/macpymol Cheers, Warren -- mailto:warren[at]delanoscientific.com Warren L. DeLano, Ph.D. Principal Scientist DeLano Scientific LLC Voice (650)-346-1154 Fax (650)-593-4020 From chemistry-request@ccl.net Mon Apr 5 07:49:46 2004 Received: from mail1.RZ.Uni-Augsburg.DE (mail1.RZ.Uni-Augsburg.DE [137.250.121.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i35Bnjjs002597 for ; Mon, 5 Apr 2004 07:49:45 -0400 Received: from leopold.physik.uni-augsburg.de ([137.250.80.4]) by mail1.RZ.Uni-Augsburg.DE with esmtp (Exim 4.30) id 1BASfI-000FYS-Sm for chemistry{at}ccl.net; Mon, 05 Apr 2004 13:53:20 +0200 Received: from proteus (pc16ep3.Physik.Uni-Augsburg.DE [137.250.83.142]) by leopold.Physik.Uni-Augsburg.DE (AIX4.3/8.9.3/8.9.1) with ESMTP id NAA56722 for ; Mon, 5 Apr 2004 13:53:20 +0200 Content-Type: text/plain; charset="iso-8859-15" From: Rudolf Herrmann To: CCL Subject: Summary: GIAO on radicals? Date: Mon, 5 Apr 2004 13:56:52 +0200 X-Mailer: KMail [version 1.4] MIME-Version: 1.0 Message-Id: <200404051356.52875.rudolf.herrmann{at}physik.uni-augsburg.de> X-Virus-Scanned: cb3c5089dcff41c88b50df3e85a74329 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i35Bnkjs002601 Hello, here is my summary for the following question: > Hello, > I'm using Gaussian03 for calculating NMR chemical shifts. This works fine for > singlet states. Whenever I try to calculate a radical (dublet or triplet) the > calculation crashes at the same point, independent of the basis set or method > (HF or DFT). Is this a known problem? Or what could I do to get a result? > I include an example of the final part of the output file. > Thank you for your help. > Yours, > Rudolf. > Thanks to Pablo Victora Garcia, Chaitanya S. Wannere, Kadir Diri, and Serguei Patchkovskii. The main suggestion was that I might be short of disk space which was not the case. The problem was that I first did a geometry optimization and then I connected the NMR calculation with a Link1 command. No problem with singlets, but this doesn't work for radicals. Here Gaussian seems to look for something in the checkpoint file or somewhere else which is not there and comes up with the error message > Operation on file out of range. When the first calculation is directly the GIAO then radicals run without problems. Serguei Patchkovskii noted that NMR calculations require a different approach for closed shell and open shell molecules. The outcome of the GIAO calculation for radicals may therefore not be reliable. Thank you all again Rudolf. -- Dr. Rudolf Herrmann Institute of Physics, University of Augsburg Universitdtsstr. 1 D-86135 Augsburg (Germany) e-mail: rudolf.herrmann{at}physik.uni-augsburg.de From chemistry-request@ccl.net Mon Apr 5 11:16:46 2004 Received: from smtp4.server.rpi.edu (smtp4.server.rpi.edu [128.113.2.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i35FGjjs012025 for ; Mon, 5 Apr 2004 11:16:45 -0400 Received: from rpi.edu (omniocular-46.dynamic.rpi.edu [128.113.135.55]) by smtp4.server.rpi.edu (8.12.8/8.12.8) with ESMTP id i35FKLFQ018460; Mon, 5 Apr 2004 11:20:21 -0400 Message-ID: <4071791F.A85C656E_at_rpi.edu> Date: Mon, 05 Apr 2004 11:19:59 -0400 From: "Curt M. Breneman" X-Mailer: Mozilla 4.8 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry_at_ccl.net, qsar_society_at_accelrys.com Subject: Philadelphia ACS Meeting - COMP Division "Emerging Technology" Symposium Competition applications - April 16th Deadline. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Scanned-By: CanIt (www . canit . ca) X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net =============SECOND ANNOUNCEMENT============== Dear Computational Chemists and friends, This message is to remind everyone that the FIFTH annual Emerging Technologies in Computational Chemistry Symposium will take place at the Philadelphia ACS National Meeting this Fall. This COMP Division symposium is sponsored by Schrodinger, Inc who generously provides a $1,000 prizefor the best presentation of the afternoon as determined by a panel of experts. Here's a copy of the announcement that's on the COMP Division website (http://membership.acs.org/C/COMP): ================= The Computers in Chemistry Division (COMP) of the ACS expects to hold the fourth annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Philadelphia, USA, August 22-26, 2004. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks will be evaluated by a Panel of Experts based on the impact the research will have on the future of computational chemistry and allied sciences. The symposium will be ideal for presenting your latest and best research on new techniques and software development. Schrodinger, Inc., will again sponsor a $1000 prize for the best talk at the symposium. All are invited to participate. To participate, it is necessary to submit a regular short ACS abstract via http://oasys.acs.org/ by April 16th, 2004. It is also necessary to email a long (~1000-word) abstract to the organizer (Curt M. Breneman, RPI Chemistry) by the same date (April 16, 2004). The talks must be original and not be repeats of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified by the end of April. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting. Inquiries and application materials should sent electronically to: Prof. Curt M. Breneman Department of Chemistry Rensselaer Polytechnic Institute Troy, NY 12180 E-mail: brenec_at_rpi.edu ====================================== See you in Philadelphia! Curt Breneman RPI Chemistry From chemistry-request@ccl.net Mon Apr 5 11:28:31 2004 Received: from anubis.medic.chalmers.se (anubis.medic.chalmers.se [129.16.30.218]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i35FSTjs012506 for ; Mon, 5 Apr 2004 11:28:30 -0400 Received: from fy.chalmers.se (f2-pc31.fy.chalmers.se [129.16.110.231]) by anubis.medic.chalmers.se (Postfix) with ESMTP id A6199B99; Mon, 5 Apr 2004 17:32:05 +0200 (MEST) Message-ID: <40717C53.50206:at:fy.chalmers.se> Date: Mon, 05 Apr 2004 17:33:39 +0200 From: Patrik Johansson User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry Subject: Lattice energies of ionic substances Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, Is there any code that is capable of predicting (using a training set or not) the lattice energies for ionic substances? The 1:1 compounds I have in mind are based on organic 15-20 atom cations and anions that are smaller, but also compounds with smaller cations are of interest. I know that the relative lattice energies may be estimated by simple 1:1 calculations of ion pairs in gas phase, but is there another way to do this? sincerely /Patrik -- Dr. Patrik Johansson Condensed Matter Physics Group Chalmers University of Technology Sweden From chemistry-request@ccl.net Sun Apr 4 06:14:24 2004 Received: from lgsx13.lg.ehu.es (lgsx13.lg.ehu.es [158.227.2.28]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i34AEMjs007341 for ; Sun, 4 Apr 2004 06:14:23 -0400 Received: from lgdx04.lg.ehu.es (localhost [127.0.0.1]) by lgsx13.lg.ehu.es (8.12.10/8.12.10) with ESMTP id i34AHpWQ029442 for ; Sun, 4 Apr 2004 12:17:52 +0200 (CEST) Date: Sun, 4 Apr 2004 12:17:53 +0200 (MET DST) From: VITORIA GARCIA Pablo To: chemistry/at/ccl.net Subject: Re: CCL:GIAO on radicals? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi again, I never calculated NMR shifts with Gaussian, but in the tests that come with the source I can see restricted and unrestricted calculations (at HF, DFT, MP2, ONIOM,...) of singlet and radical species, which I run when I compiled it and finished succesfully.. So I know G03 can calculate NMR properties of open-shell species, and I must assume that they are meaningful. I suggested a disk space problem because from those tests I can see that the space needed for an unrestricted calculation ( .rwf file) is much bigger than for a restricted one. Rudolf, if you send me a sample of your input file, I would be glad to run it and see what is the prblem. Pablo On Sat, 3 Apr 2004, Serguei Patchkovskii wrote: > On Sat, 3 Apr 2004, Rudolf Herrmann wrote: > > I'm using Gaussian03 for calculating NMR chemical shifts. This works fine > > for singlet states. Whenever I try to calculate a radical (dublet or triplet) > > the calculation crashes at the same point, independent of the basis set or > > method (HF or DFT). Is this a known problem? Or what could I do to get a > > result? > > Rudolf, > > Theory of the NMR chemical shifts is quite different for radicals, and > for the closed-shell species. To the best of my knowledge (and, being > barred by Gaussian Inc. from using their code, I wouldn't really know > - or care), Gaussian03 only implements the latter. So, even if you will > get a number from it, it will not mean very much. > > Some background reading: > > H. M. McConnell, D. B. Chesnut, J. Chem. Phys., 1958, 28, 107. > > H. M. McConnell, R. E. Robertson, J. Chem. Phys. 1958, 27, 1361-1365. > > Z. Rinkevicius, J. Vaara, L. Telyatnyk, O. Vahtras, J. Chem. Phys. 2003, > 118, 2550. > > S. Moon and S. Patchkovskii, "First-principles calculations of paramagnetic > NMR shifts", In: M. Kaupp, M. B|hl, V.G. Malkin (eds), "Calculation of > NMR and EPR Parameters: Theory and Applications, Wiley-VCH, 2004. > > Have fun! > > Serguei > > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY/at/ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST/at/ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow/at/nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > -------------------------------------------------------------------------------- Pablo Vitoria Garcia Address: Dpto. Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap/at/lg.ehu.es Phone: +34 94 6012000 Ext. 5529 Fax: +34 94 4648500 -------------------------------------------------------------------------------- From chemistry-request@ccl.net Mon Apr 5 04:20:01 2004 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i358Jxjs025055 for ; Mon, 5 Apr 2004 04:20:00 -0400 Received: from [136.206.1.18] by hawk.dcu.ie with HTTP; Mon, 5 Apr 2004 09:23:22 +0100 Date: Mon, 5 Apr 2004 09:23:22 +0100 Message-ID: <406A6C3900007DE6$at$hawk.dcu.ie> In-Reply-To: <67DFB9481700D111900E00805F59F86106CCE938@UKHX14> From: "Noel O'Boyle" Subject: RE: CCL:Visualisation of Transition Densities To: "Tackley Daniel R" Cc: chemistry$at$ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i358K3js025066 Hello Daniel I had the same idea with Gaussian 03...and I've written a program to do it. GaussSum from http://gausssum.sourceforge.net. I use it to create what I call "Electron density difference maps", i.e. to subtract the G.S. electron density from the E.S. electron density according to the results of a TD-DFT calculation. Instructions are included in the documentation, but if you find them confusing I'll explain it better. Noel O'Boyle Dublin City University >-- Original Message -- >From: Tackley Daniel R >To: "Comp Chem Mailing List (E-mail)" >Cc: "'help$at$gaussian.com'" >Subject: CCL:Visualisation of Transition Densities >Date: Fri, 2 Apr 2004 10:21:16 +0100 > > >Hi, > >In Gaussian 98 I had a method of visualising transition densities (ground >to >excited state) obtained from a TDDFT calculation - this involved a series >of >jobs which read the excited state electron densities from the checkpoint >file and generated cubes file using the CUBE keyword. I also generated a >cube of the ground state electron density and then did some cube >subtractions. I know that this may not have been the best way to do it but >it was sufficient for my needs. > >In Gaussian 03, the CUBE keyword has been depreciated in favour of the >cubegen utility so I was wondering what the best way of visualising the >transition densities is. I have tried using Density(Transition=1) in the >route section of the job but can't find any way of generating a cube file >of >this density. > >Any hints on a suitable job files for achieving the following would be most >appreciated: > >Generate a cube file for each excited state of interest from a TDDFT >calculation which contains the transition density between the ground state >and that excited state. > >Thanks for your help, > >Daniel Tackley >-- >Dr Daniel Tackley >Computational Chemistry Group >Avecia Ltd >Manchester, UK >Tel: +44 (0)161 721 2541 >Email: daniel.tackley$at$avecia.com Return-Path: Reply-To: From: "Mark Thompson" To: chemistry*at*ccl.net Cc: Subject: RE: Visualisation of Transition Densities Date: Mon, 5 Apr 2004 12:43:42 -0700 Message-ID: <002b01c41b46$4caca4e0$0200a8c0@planaria> Daniel, You can easily generate many types of surfaces in ArgusLab 4.0 using cube-based data from both ArgusLab's QM methods and Gaussian 98 or Gausian 03 via the ArgusLab interface to Gaussian. ArgusLab allows you to combine existing cube-based properties files in many different ways: differences, mapped, mapped differences, etc. Excited minus ground state density differences are very easy to make. ArgusLab is free for academics, commercial for industry and government. http://www.arguslab.com Cheers, Mark *************************** Mark Thompson Planaria Software LLC PO Box 55207 Seattle, WA 98155 mark*at*arguslab.com http://www.arguslab.com *************************** -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request*at*ccl.net]On Behalf Of Noel O'Boyle Sent: Monday, April 05, 2004 1:23 AM To: Tackley Daniel R Cc: chemistry*at*ccl.net Subject: CCL:Visualisation of Transition Densities Hello Daniel I had the same idea with Gaussian 03...and I've written a program to do it. GaussSum from http://gausssum.sourceforge.net. I use it to create what I call "Electron density difference maps", i.e. to subtract the G.S. electron density from the E.S. electron density according to the results of a TD-DFT calculation. Instructions are included in the documentation, but if you find them confusing I'll explain it better. Noel O'Boyle Dublin City University >-- Original Message -- >From: Tackley Daniel R >To: "Comp Chem Mailing List (E-mail)" >Cc: "'help*at*gaussian.com'" >Subject: CCL:Visualisation of Transition Densities >Date: Fri, 2 Apr 2004 10:21:16 +0100 > > >Hi, > >In Gaussian 98 I had a method of visualising transition densities (ground >to >excited state) obtained from a TDDFT calculation - this involved a series >of >jobs which read the excited state electron densities from the checkpoint >file and generated cubes file using the CUBE keyword. I also generated a >cube of the ground state electron density and then did some cube >subtractions. I know that this may not have been the best way to do it but >it was sufficient for my needs. > >In Gaussian 03, the CUBE keyword has been depreciated in favour of the >cubegen utility so I was wondering what the best way of visualising the >transition densities is. I have tried using Density(Transition=1) in the >route section of the job but can't find any way of generating a cube file >of >this density. > >Any hints on a suitable job files for achieving the following would be most >appreciated: > >Generate a cube file for each excited state of interest from a TDDFT >calculation which contains the transition density between the ground state >and that excited state. > >Thanks for your help, > >Daniel Tackley >-- >Dr Daniel Tackley >Computational Chemistry Group >Avecia Ltd >Manchester, UK >Tel: +44 (0)161 721 2541 >Email: daniel.tackley*at*avecia.com From chemistry-request@ccl.net Mon Apr 5 15:06:40 2004 Received: from mxout6.cac.washington.edu (mxout6.cac.washington.edu [140.142.33.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i35K6dbx004834 for ; Mon, 5 Apr 2004 15:06:39 -0500 Received: from smtp.washington.edu (smtp.washington.edu [140.142.33.9]) by mxout6.cac.washington.edu (8.12.11+UW04.02/8.12.11+UW04.03) with ESMTP id i35K6RYk007861 for ; Mon, 5 Apr 2004 13:06:32 -0700 Received: from u.washington.edu (proteus-ppp4.bioeng.washington.edu [128.95.145.33]) (authenticated bits=0) by smtp.washington.edu (8.12.11+UW04.02/8.12.11+UW04.03) with ESMTP id i35K6QPZ022289 (version=TLSv1/SSLv3 cipher=RC4-MD5 bits=128 verify=NOT) for ; Mon, 5 Apr 2004 13:06:27 -0700 Message-ID: <4071BC57.8040200{at}u.washington.edu> Date: Mon, 05 Apr 2004 13:06:47 -0700 From: Jie Zheng User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.6) Gecko/20040113 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry{at}ccl.net Subject: long-range interactions Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.9 required=7.0 tests=FROM_ENDS_IN_NUMS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net hi, folks: To my knowledge, the Ewald sum method can accurately deal with long-range interactions. But, I heard that this is only true for the low dielectric constant situations. For the high dielectric constant system such as water, the Ewald sum is not accurate at all. On the contratry, the cutoff method is more accurate than the Ewald sum. Actually, I don't whether it is true or not. It is common sense that the Ewald sum is one of most accurate methods to evaluate long-range interactions. Therefore, anybody can refer me a literature for discussing Ewald Sum or Cutoff methods. Now, I totally confused that which method is more accurate for long-range interactions, Ewald sum or cutoff? I will appreciate for your suggestions. Jie From chemistry-request@ccl.net Mon Apr 5 17:44:07 2004 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i35Mi4bx012615 for ; Mon, 5 Apr 2004 17:44:05 -0500 To: chminf-l_at_listserv.indiana.edu, chemistry_at_server.ccl.net, qsar_society_at_accelrys.com Subject: Call for Papers - ACS CINF program at Philadelphia MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Osman F Guner Date: Mon, 5 Apr 2004 15:43:55 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.0.2CF1|June 9, 2003) at 04/05/2004 15:44:04, Serialize complete at 04/05/2004 15:44:04 Content-Type: multipart/alternative; boundary="=_alternative 007C814388256E6D_=" X-Spam-Status: No, hits=0.1 required=7.0 tests=HTML_FONT_BIG,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multipart message in MIME format. --=_alternative 007C814388256E6D_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable We are putting together a very diverse and rich program at the=20 Cheminformatics Division in the upcoming ACS National Meeting. The=20 following is the full 'tentative' program. Please contact the session=20 organizers directly for specific questions on the symposia.=20 Deadline for paper submission is April 28th. Use the OASYS ( http://oasys.acs.org/oasys.htm) to submit your abstracts. Click on the=20 chemical information division link (CINF) and follow the instructions. Philadelphia, Aug. 22-26, 2004 Division of Chemical Information Program Chair: O. F. G=FCner, Accelrys Inc, 9685 Scranton Road, San Diego, = CA 92121-3752, 858-799-5341, fax 858-799-5100, e-mail: osman_at_accelrys.com=20 Advances in virtual high-throughput screening (Cosponsored with COMP and=20 MEDI). O. F. G=FCner Emerging technologies in chemical information S. B. Singh, Concurrent=20 Pharmaceuticals, 502 West Office Center Drive, Fort Washington, PA 19034,=20 215-461-2048, fax 215-461-2006, e-mail: ssingh_at_concurrentpharma.com Emerging technologies: Image data management L. A. Harmon, Striatus, 8703=20 Webster Hills Rd., Dexter, MI 48130, 734-426-6272, fax 734-661-0409,=20 e-mail: lharmon_at_striatus.com Forging the path for future female leaders (Cosponsored with WCC). P. J.=20 Scott, Legal Division, Pfizer, Inc, Eastern Point Road, MS 8260-1611,=20 Groton, CT 06340, 860-441-3780, fax 860-715-7353, e-mail:=20 Pamela=5FJ=5FScott_at_groton.pfizer.com; E. Shanbrom, Product Marketing=20 Management, Chemical Abstracts Service, 2540 Olentangy River Road,=20 Columbus, OH 43202-1505, 614-447-3710, fax 614-461-7149, e-mail:=20 eshanbrom_at_cas.org; H. Yun, Pfizer, Inc, 182 Tabor Road, Morris Plains, NJ=20 07950, (973) 385-4228, fax (973) 385-4756, e-mail: helen.yun_at_pfizer.com --INVITED PAPERS ONLY-- General papers O. F. G=FCner Graduate Education in Chemical Informatics: Needs and Opportunities=20 (Cosponsored with CHED, YCC and PRES). G. D. Wiggins, School of=20 Informatics, Indiana University, 901 East Tenth Street, Bloomington, IN=20 47408-3912, (812) 856-1086, fax (812) 856-4764, e-mail:=20 wiggins_at_indiana.edu Herman Skolnik Award Symposium - Peter Johnson --INVITED PAPERS ONLY-- Informatics challenges in outsourcing your research (Cosponsored with=20 MEDI). T. Wright, MDL Information Systems, Inc, 14600 Catalina Street, San = Leandro, CA 94577, 510-357-2222, fax 510-614-3652, e-mail: terryw_at_mdli.com Integration of analytical and experimental data into enterprise-wide=20 system (Cosponsored with ANLY, COMP and MEDI). L. A. Harmon Poster session O. F. G=FCner Posters on chemical Information instruction (Cosponsored with PRES). E.=20 Kajosalo, Libraries, Massachusetts Institute of Technology, 77=20 Masschusetts Avenue, Room 14S-134, Cambridge, MA 02155, 617-253-9795, fax=20 617-253-6365, e-mail: kajosalo_at_mit.edu Scholarly publishing: Challenges for peer review in the Digital World=20 (Cosponsored with COMSCI). D. P. Martinsen, ACS Publications, American=20 Chemical Society, 1155 16th Street NW, Washington, DC 20036, 240 683-0217, = e-mail: d=5Fmartinsen_at_acs.org Scholarly publishing: Initiatives and electronic publishing (Cosponsored=20 with COMSCI). L. R. Solla, Physical Sciences Library, Cornell University,=20 293 Clark Library, Cornell University, Ithaca, NY 14853-2501,=20 607-255-4016, fax 607-255-5288, e-mail: lrm1_at_cornell.edu; E. Kajosalo Scholarly publishing: Pespectives on Open Access (Cosponsored with=20 COMSCI). A. Twiss-Brooks, University of Chicago, John Crerar Library, 5730 = S. Ellis Ave, Chicago, IL 60637-1403, 773-702-8777, e-mail:=20 atbrooks_at_uchicago.edu; B. Town, Kilmorie Consulting, 24A Elsinore Road,=20 London, SE23 2SL, England, +44 20 8699 9764, e-mail:=20 bill_at_town9674.fsnet.co.uk =20 Osman F. G=FCner, Ph.D. Executive Director Cheminformatics and Rational Drug Design Accelrys Inc., 858-799-5341 osman_at_accelrys.com, http://www.accelrys.com --=_alternative 007C814388256E6D_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
We are putting together a very diver= se and rich program at the Cheminformatics Division in the upcoming ACS Nation= al Meeting. The following is the full 'tentative' program.  Please contact the session organizers directly for specific questions on the symposia.

Deadline for paper submission is Apr= il 28th.  Use the OASYS (http://oasy= s.acs.org/oasys.htm) to submit your abstracts.  Click on the chemical information division link (CINF) and follow the instructions.


Philadelphia,
Aug. 22-26, 2004

Division of Chemical Information


Program Chair: O. F. G=FCner, Accelrys Inc, 9685 Scranton Road, San Diego, CA 92121-3752, 858-799-5341, fax 858-799-5100, e-mail: osman_at_accelrys.com


Advances in virtual high-throughput screening (Cosponsored with COMP and MEDI). O. F. G=FCner

Emerging technologies in chemical information S. B. Singh, Concurrent Pharmaceuticals, 502 West Office Center Drive, Fort Washington, PA 19034, 215-461-2048, fax 215-461-2006, e-mail: ssingh@concur= rentpharma.com

Emerging technologies: Image data management L. A. Harmon, Striatus, 8703 Webster Hills Rd., Dexter, MI 48130, 734-426-6272, fax 734-661-0409, e-mail: lharmon_at_striatus.com

Forging the path for future female leaders (Cospon= sored with WCC). P. J. Scott, Legal Division, Pfizer, Inc, Eastern Point Road, MS 8260-1611, Groton, CT 06340, 860-441-3780, fax 860-715-7353, e-mail: Pamela=5FJ=5FScott_at_groton.pfizer.com; E. Shanbrom, Product Marketing Manage= ment, Chemical Abstracts Service, 2540 Olentangy River Road, Columbus, OH 43202-1= 505, 614-447-3710, fax 614-461-7149, e-mail: eshanbrom_at_cas.org; H. Yun, Pfizer, Inc, 182 Tabor Road, Morris Plains, NJ 07950, (973) 385-4228, fax (973) 385-4756, e-mail: helen.yun_at_pfizer.com
--INVITED PAPERS ONLY--

General papers O. F. G=FCner

Graduate Education in Chemical Informatics: Needs and Opportunities (Cosponsored with CHED, YCC and PRES). G. D. Wiggins, School of Informatics, Indiana University, 901 East Tenth Street, Bloomingt= on, IN 47408-3912, (812) 856-1086, fax (812) 856-4764, e-mail: wiggins@indiana.= edu

Herman Skolnik Award Symposium - Peter John= son
--INVITED PAPERS ONLY--

Informatics challenges in outsourcing your research (Cosponsored with MEDI). T. Wright, MDL Information Systems, Inc, 14600 Catalina Street, San Leandro, CA 94577, 510-357-2222, fax 510-614-3652, e-mail: terryw_at_mdli.com

Integration of analytical and experimental data into enterprise-wide system (Cosponsored with ANLY, COMP and MEDI). L. A. Harmon

Poster session O. F. G=FCner

Posters on chemical Information instruction (Cospo= nsored with PRES). E. Kajosalo, Libraries, Massachusetts Institute of Technology, 77 Masschusetts Avenue, Room 14S-134, Cambridge, MA 02155, 617-253-9795, fax 617-253-6365, e-mail: kajosalo_at_mit.edu

Scholarly publishing: Challenges for peer review in the Digital World (Cosponsored with COMSCI). D. P. Martinsen, ACS Publi= cations, American Chemical Society, 1155 16th Street NW, Washington, DC 20036, 240 683-0217, e-mail: d=5Fmartinsen_at_acs.org

Scholarly publishing: Initiatives and electronic publi= shing (Cosponsored with COMSCI). L. R. Solla, Physical Sciences Library, Cornell University, 293 Clark Library, Cornell University, Ithaca, NY 14853-2501, 607-255-4016, fax 607-255-5288, e-mail: lrm1_at_cornell.edu; E. Kajosalo

Scholarly publishing: Pespectives on Open Access (Cosponsored with COMSCI). A. Twiss-Brooks, University of Chicago, John Crerar Library, 5730 S. Ellis Ave, Chicago, IL 60637-1403, 773-702-8777, e-mail: atbrooks_at_uchicago.edu; B. Town, Kilmorie Consulting, 24A Elsinore Road, London, SE23 2SL, England, +44 20 8699 9764, e-mail: bill_at_town9674.fs= net.co.uk

 

Osman F. G=FCner, Ph.D.
Executive Director
Cheminformatics and Rational Drug Design
Accelrys Inc.,  858-799-5341
osman_at_accelrys.com, http://www.accelrys.com --=_alternative 007C814388256E6D_=-- From chemistry-request@ccl.net Mon Apr 5 18:13:55 2004 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i35NDs5g002384 for ; Mon, 5 Apr 2004 18:13:54 -0500 To: chminf-l/at/listserv.indiana.edu, chemistry/at/server.ccl.net, qsar_society/at/accelrys.com Subject: Call for Papers - virtual High-Throughput Screening MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Osman F Guner Date: Mon, 5 Apr 2004 16:13:49 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.0.2CF1|June 9, 2003) at 04/05/2004 16:13:53, Serialize complete at 04/05/2004 16:13:53 Content-Type: multipart/alternative; boundary="=_alternative 007F3E2888256E6D_=" X-Spam-Status: No, hits=0.5 required=7.0 tests=HTML_20_30,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multipart message in MIME format. --=_alternative 007F3E2888256E6D_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable We invite you to submit abstracts for a symposium entitled: "Advances in virtual high-throughput screening" at ACS National Meeting Philadelphia, Aug. 22-26, 2004 Sponsored by Division of Chemical Information (CINF) Cosponsored by Divisions of Medicinal Chemistry (MEDI) and Computers in=20 Chemistry (COMP)I We are looking for submissions for new developments and applications in=20 virtual HTS, including 1D, 2D, and 3D screening: descriptor-based screening,=20 application of Lipinski rules,=20 use of predictive ADME/Tox substructure and similarity searching pharmacophore-based 3D database searching use of receptor structure for screening, fast docking (please also see a=20 program at COMP entitled "Docking and scoring") success stories in application of various vHTS technologies in drug=20 discovery and design. The deadline for submitting abstracts is April 28th. Use the OASYS ( http://oasys.acs.org/oasys.htm) to submit your abstracts. Click on the=20 chemical information division link (CINF) and follow the instructions. Osman F. G=FCner, Ph.D. Executive Director Cheminformatics and Rational Drug Design Accelrys Inc., 858-799-5341 osman/at/accelrys.com, http://www.accelrys.com --=_alternative 007F3E2888256E6D_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
We invite you to submit abstracts for a symposium entitled:

"Advances in virtual high-throu= ghput screening"

at ACS National Meeting Philadelphia, Aug. 22-26, 2004
Sponsored by Division of Chemical In= formation (CINF)
Cosponsored by Divisions of Medicinal Chemistry (MEDI) and Computers in Chemistry (COMP)I

We are looking for submissions for n= ew developments and applications in virtual HTS, including 1D, 2D, and 3D screening:

  • descriptor-based screening,
  • application of Lipinski rules,
  • use of predictive ADME/Tox
  • substructure and similarity searchin= g
  • pharmacophore-based 3D database sear= ching
  • use of receptor structure for screen= ing, fast docking (please also see a program at COMP entitled "Docking and scoring")
  • success stories in application of va= rious vHTS technologies in drug discovery and design.

The deadline for submitting abstracts is April 28th.  Use the OASYS (ht= tp://oasys.acs.org/oasys.htm) to submit your abstracts.  Click on the chemical information division link (CINF) and follow the instructions.


Osman F. G=FCner, Ph.D.
Executive Director
Cheminformatics and Rational Drug Design
Accelrys Inc.,  858-799-5341
osman/at/accelrys.com, http://www.accelrys.com --=_alternative 007F3E2888256E6D_=--