From chemistry-request@server.ccl.net Mon Nov 27 01:17:40 2000 Received: from m2.deja.com (m2.deja.com [64.57.169.64]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA30968 for ; Mon, 27 Nov 2000 01:17:39 -0500 Received: from x59.deja.com (ix59.deja.com [10.12.1.229]) by m2.deja.com (8.8.5/8.8.5) with ESMTP id AAA29742 for ; Mon, 27 Nov 2000 00:15:18 -0600 Received: (from www@deja.com) by x59.deja.com (8.8.7/8.6.12) id AAA00404; Mon, 27 Nov 2000 00:15:18 -0600 Message-Id: <200011270615.AAA00404@x59.deja.com> From: "DrHuang.com" To: chemistry@ccl.net Subject: Re: fwd: ECEC mechanism Date: Mon, 27 Nov 2000 06:15:17 GMT Newsgroups: sci.chem.electrochem,sci.chem.analytical NNTP-Posting-Host: 203.30.131.246 Organization: DrHuang.com X-Article-Creation-Date: Mon Nov 27 06:15:17 2000 GMT X-Http-Proxy: 1.1 x59.deja.com:80 (Squid/1.1.22) for client 203.30.131.246 X-Http-User-Agent: Mozilla/4.0 (compatible; MSIE 5.0; Windows NT) X-MyDeja-Info: XMYDJUIDdrhuang57 With the first mechanism, the current of the first electron transfer is decreased and the total current is equal to a one electron instead of a two electron transfer. Because some of specie A go to chemical reaction, so concentration A decreases in the first electron transfer. If you click the Run menu, then click the Manual Separate submenu, you should see each current of two charge reactions. Its surface concentrations also prove this. You can click the Option menu, then select Surface Concentration, then click the OK button. Please post your question into Electrochemistry Group in my web site http://DrHuang.com to discuss. ----- Original Message ----- From: "Elisabet Ahlberg" ela@i... To: DrHuang@D... Sent: Saturday, November 18, 2000 2:04 AM Subject: Question remark Dear Dr. Huang, The ECEC mechanism I have been simulated is of the type A+e-->B, A+B- ->C (fast), C+e-->D. What happens is that the current of the first electron transfer is decreased and the total current is equal to a one electron instead of a two electron transfer. I have also tested other ECE reactions, and for these the program gives the expected response, for example for A+e-->B, B-->C (fast), C+e-->D and A+e-->B, B+B-->C (fast), C+e-->D. I still dont understand the problem with the first mechanism. This is an interesting radical-substrate mechanism! I hope you can help me we this! Best regards Elisabet **************************************** Prof. Elisabet Ahlberg Department of Chemistry Göteborg University S-412 96 Göteborg Sweden Tel:+46 31 7722879 Fax:+46 31 7722853 Email:ela@i... --- In electrochem@egroups.com, "Dr Weiguang Huang" showing@b... wrote: > There is not an error in the program. What is your detail mechanism? > > Please post your question into Electrochemistry Group in my web site > to > discuss. > > ----- Original Message ----- > From: "Elisabet Ahlberg" ela@i... > To: DrHuang@D... > Sent: Friday, November 17, 2000 8:48 PM > Subject: Question > > > Dear Dr. Huang, > > I have simulated an ECEC mechanism, with the formal potential for the > two > electron transfer steps the same. I expected that when the first > chemical > reaction is fast the peak current will be twice as high as for the 1 e > reversible electron transfer, but no increase in current was > observed. Is > there an error in the program? I currently run the version Polar 4.1, > since > I have a licence for that version! > > I look forward to a fast response on this topic. > > With best regards > Elisabet Ahlberg > > > > > **************************************** > Prof. Elisabet Ahlberg > Department of Chemistry > Göteborg University > S-412 96 Göteborg > Sweden > > Tel:+46 31 7722879 > Fax:+46 31 7722853 > Email:ela@i... -- http://www.DrHuang.com From chemistry-request@server.ccl.net Mon Nov 27 04:27:31 2000 Received: from ibms.ibms.sinica.edu.tw (ibms.ibms.sinica.edu.tw [140.109.40.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA31888 for ; Mon, 27 Nov 2000 04:27:30 -0500 From: syn@ibms.sinica.edu.tw Received: from ibms (ibms [140.109.40.101]) by ibms.ibms.sinica.edu.tw (8.9.3+Sun/8.9.3) with ESMTP id RAA10781 for ; Mon, 27 Nov 2000 17:21:33 +0800 (CST) Date: Mon, 27 Nov 2000 17:21:33 +0800 (CST) X-Sender: syn@ibms To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, Firstly, I would like to say thank a lot for everybody who reply on my question about QM/MM in CHARMM. Unfortunately, my problems only started:). QM/MM in CHARMM is poorly documented in manual. My question is about addition of link atom to standart psf file. Who it is possible to do using ADDL command, because everytime I recieved an error message like : No link atoms in the RTF It means that i need to use somethink like READ PARM APPE, or. DEL. facilities of CHARMM??? and second questions, as I see there are only semi-empirical methods and possibility to re-compile it with GAMESS. I obtain a new version of GAMESS-US but was failed during to the recompilation because there are a lot of bad links for subroutines which does not exists in last release of GAMESS. Does somebody has any experience in compiling of CHARMM 27b1 code with GAMESS OCtober`2000 release on SGI platforms? With best regards, Sergey Sergey Noskov Institute of BioMedical Sciences Academia Sinica Taipei 11529,Taiwan R.O.C. tel:886-2-27899043 (work) 886-2-26510783 (home) fax:886-2-27887641 e-mail:syn@ibms.sinica.edu.tw From chemistry-request@server.ccl.net Mon Nov 27 12:04:14 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA02014 for ; Mon, 27 Nov 2000 12:04:14 -0500 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id MAA27586; Mon, 27 Nov 2000 12:03:59 -0500 (EST) Received: (from jkl@localhost) by krakow.ccl.net (8.8.6/8.8.6) id MAA03083; Mon, 27 Nov 2000 12:03:58 -0500 (EST) Received: from fes.esf.org (fes.esf.org [212.234.224.245]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id LAA25935 for ; Mon, 27 Nov 2000 11:32:24 -0500 (EST) Received: from [212.234.224.148] by fes.esf.org (NTMail 4.30.0013/NT8782.00.7d2c3ff0) with ESMTP id ncmfbaaa for ; Mon, 27 Nov 2000 17:32:22 +0100 Received: by CORINNE with Microsoft Mail id <01C05897.FEA758E0@CORINNE>; Mon, 27 Nov 2000 17:32:20 +0100 Message-ID: <01C05897.FEA758E0@CORINNE> From: Corinne Le Moal - Euresco To: chemistry@ccl.net, MicroElectronics@AtomicScaleDesign.Net Subject: 2001.09.07 EuroConference: Comp Simul of Complx Interfaces, Toulon, FR Date: Mon, 27 Nov 2000 17:32:18 +0100 Electronic Structure of Solids and Surfaces EuroConference on Computer Simulation of Complex Interfaces: Out of the Vacuum Into the Real World Giens, near Toulon, France, 7-12 September 2001 Chairpersons: Philip Lindan (CLRC Daresbury Lab., UK) & Claudine Noguera = (Univ. Paris II, F) Deadline for applications: April 2001 Preliminary programme & application form at: http://www.esf.org/euresco/01/pc01138a.htm For your information, I also enclose the poster related to the meeting. Please do not hesitate to contact me if you would require further = information. Thank you very much for your co-operation. Kind regards, Corinne Le Moal Euresco Publicity Office =========================================================== European Science Foundation Euresco Office 1 quai Lezay-Marn=E9sia 67080 Strasbourg Tel +33 388 76 71 35 Fax + 33 388 36 69 87 http://www.esf.org/euresco/ Electronic Structure of Solids and Surfaces EuroConference on Computer Simulation of Complex Interfaces: Out of the Vacuum into the Real World Supported by the European Commission, Research DG, Human Potential Programme, High-Level Scientific Conferences (Contract No: HPCF-CT-2000-00231) Giens (near Toulon), France, 7-12 September 2001 chairman: Philip Lindan (CLRC Daresbury Laboratory, UK) Vice-Chairperson: Claudine Noguera (Université Paris II, France) Speakers will provisionally include --------------------------+-------------------------+----------------------- L. Akhmatskaya | C. Molteni | T. Rayment (Fujitsu, UK) | (Cambridge U., UK) | (Cambridge U., UK) --------------------------+-------------------------+----------------------- G. Attard (U. of Wales | M. Muller (Mainz | P. Sautet (CNRS, F) Cardiff, UK) | U., D) | --------------------------+-------------------------+----------------------- U. Diebold | M. Parrinello (MPI | M. Scheffler (FHI-MPG (Tulane U., USA) | Stuttgart, D) | Berlin, D) --------------------------+-------------------------+----------------------- K. Fichthorn (Penn | J. Penfold (Appleton | Michiel Sprik(Cambridge State U., USA) | Lab., UK) | U., UK) --------------------------+-------------------------+----------------------- G. Galli (Livermore | R. Perez (U. Autonoma | H. Toulhoat (IFP, F) Lab, USA) | Madrid, E) | --------------------------+-------------------------+----------------------- M. Gillan (U. College | L. Pettersson | M. Wilson (U. College London, UK) | (Stockholm U., S) | London, UK) --------------------------+-------------------------+----------------------- J. Krim (North Carolina | M. Philpott (National | State U., USA) | U., SGP) | --------------------------+-------------------------+----------------------- Scope of the conference This meeting is focused on the application of computer simulation, especially first-principles approaches, to the study of real-world surfaces and interfaces, those found outside a vacuum chamber. This topic arises in numerous fields and disciplines, making interdisciplinary participation an integral feature. Bringing together authoritative simulation practitioners, experimentalists and industrial researchers, we will address the scientific and technical challenges that must be overcome in order to advance our understanding of complex interfaces. Key scientific themes are: * Interfaces of liquids and solutions with solids: oxides, minerals, metals and aqueous solutions * Chemical and mechanical changes at interfaces: oxidation and self-catalysis, lubrication, wear, friction and tribology, corrosion, dissolution, complexation The conference is open to researchers world-wide, whether from industry or academia. Participation will be limited to 100. The emphasis will be on discussion about new developments. The Conference fee covers registration, full board and lodging. Grants will be available, in particular for nationals from EU or Associated States under 35. Deadline for applications: April 2001 For information & application forms, contact the Head of the EURESCO Unit: Dr. J. Hendekovic, European science Foundation, 1 quai Lezay-Marnesia, 67080 Strasbourg Cedex, France Tel.+33 388 76 71 35 Fax.+33 388 36 69 87 E-mail: euresco@esf.org On-line information and application on WWW at: http://www.esf.org/euresco From chemistry-request@server.ccl.net Mon Nov 27 08:14:44 2000 Received: from mail.laposte.net (nposte03.axime.com [160.92.113.38]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA01093 for ; Mon, 27 Nov 2000 08:14:43 -0500 Received: from nouveaupc (193.251.52.94) by mail.laposte.net (5.1.052) id 39F71B0E00084E27 for chemistry@ccl.net; Mon, 27 Nov 2000 14:12:17 +0100 From: "Alexandre Hocquet" To: Subject: 100 years of E=hv : a late contribution Date: Mon, 27 Nov 2000 14:11:30 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Dear CCLers, To complete the thread on quanta celebration, you can check out the conference "Le Siècle des Quanta" organized by the Société Française de Physique at the Bibliothèque Nationale de France, at the following website. http://webcast.in2p3.fr/pif6/programme.html The sessions have been filmed and are available on the web. The contribution by Peter Atkins is in English. His viewpoint on what he defines as chemical physics is certainly debatable but still interesting for our computational chemistry community. I would be very happy to hear your comments about his talk. I will summarize if there is sufficient interest. happy anniversary ! Alexandre Hocquet Laboratoire de Physicochimie Biomoléculaire et Cellulaire UPRESA CNRS 7033 Case courrier 138, 4 Place Jussieu, F-75252 Paris Cedex 05, France. Enseignement : hocquet@univ-mlv.fr Recherche : hocquet@lpbc.jussieu.fr Personnel : alexandre.hocquet@laposte.net fax : 33 1 44 27 75 60 From chemistry-request@server.ccl.net Mon Nov 27 12:28:41 2000 Received: from magnum.cooper.edu (magnum.cooper.edu [199.98.16.4]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA02224 for ; Mon, 27 Nov 2000 12:28:36 -0500 Received: from robin.cooper.edu by magnum.cooper.edu with SMTP id AA17529 (5.65c/IDA-1.4.4 for ); Mon, 27 Nov 2000 12:24:49 -0500 Received: from localhost by robin.cooper.edu (SMI-8.6/SMI-SVR4) id MAA21546; Mon, 27 Nov 2000 12:24:24 -0500 Date: Mon, 27 Nov 2000 12:24:23 -0500 (EST) From: "Prof. Robert Q. Topper" To: CHEMISTRY@ccl.net, ECCC7 Scientific Organizing Committee -- Dave Ferguson , Francis Muguet , JML Gershom Martin , Mark Tuckerman , Robert Topper , Yi-Ping Liu Cc: HOPKINS BOB , LENT CHRISTOPHER P , steven.bachrach@trinity.edu Subject: ECCC7 Scientific Organizing Committee Formed Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII November 27, 2000 Dear colleagues, I am pleased to announce the names of the members of the Scientific Organizing Committee for ECCC7, the 7th Electronic Computational Chemistry Conference (April 2001). The members of the SOC are: David Ferguson, University of Minnesota Yi-Ping Liu, Western Michigan University Jan M.L. (Gershom) Martin, Weizmann Institute of Science Francis Muguet, E.N.S. Techniques Avancees Mark Tuckerman, New York University The members of the SOC will advise me in all scientific aspects of ECCC7, including the consideration of abstracts for the meeting. I am most grateful for their willingness to participate, and I am sure that they will help make the conference a complete success. More information about the conference can be obtained at the conference's interim web site: http://www.cooper.edu/engineering/chemechem/ECCC7 Robert Topper Chair, ECCC7 Scientific Organizing Committee ***************************************************************************** Robert Q. Topper, Ph.D. email: topper@cooper.edu Associate Professor of Chemistry phone: (212) 353-4378 School of Engineering fax: (212) 353-4341 The Cooper Union for the Advancement of Science and Art subway: take the 6 to Astor Place 51 Astor Place or the N/R to 8th street New York, NY 10003 and you're there! ***************************************************************************** http://www.cooper.edu/engineering/chemechem/ ***************************************************************************** From chemistry-request@server.ccl.net Mon Nov 27 13:58:14 2000 Received: from red.cachesoftware.com (root@[12.17.172.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA02760 for ; Mon, 27 Nov 2000 13:58:14 -0500 Received: from daveg.cachesoftware.com (DAVEG-LIFEBOOK.cachesoftware.com [192.168.110.12]) by red.cachesoftware.com (8.9.3/8.9.3/3) with ESMTP id KAA16408; Mon, 27 Nov 2000 10:52:14 -0800 Message-Id: <5.0.2.1.0.20001127105845.0268c4c0@12.17.172.66> X-Sender: daveg@12.17.172.66 X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Mon, 27 Nov 2000 11:01:09 -0800 To: chemistry@ccl.net From: David Gallagher Subject: California Computer-Aided Chemistry Seminars Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_3833418==_.ALT" --=====================_3833418==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed This week - Computer-Aided Chemistry Seminars in California: Prediction of Physical, Chemical, and Biological Properties with Computer Aided Chemistry. (includes QSAR/QSPR and Reaction Modeling) November 29, 2000, 2pm, Palo Alto, CA November 30, 2000, 10am, San Diego, CA Abstract and information at: http://www.cachesoftware.com/news/seminars2000.shtml If you would like to be notified of future CAChe seminars in your area, please contact Heidi at nmazza@cachesoftware.com or (1) 503 746 3608. These seminars are sponsored by Fujitsu. ----------------------------------------------------------- David Gallagher CAChe Group, Fujitsu Systems Business of America, Inc. 15244 NW Greenbrier Parkway, Beaverton, OR 97006-5733, USA Tel: 503 531 3600 Fax: 503 531 9966 www.cachesoftware.com ----------------------------------------------------------- --=====================_3833418==_.ALT Content-Type: text/html; charset="us-ascii" This week - Computer-Aided Chemistry Seminars in California:

Prediction of Physical, Chemical, and Biological
   Properties with Computer Aided Chemistry.
  (includes QSAR/QSPR and Reaction Modeling)

    November 29, 2000, 2pm, Palo Alto, CA
    November 30, 2000, 10am, San Diego, CA

    Abstract and information at:
http://www.cachesoftware.com/news/seminars2000.shtml

  If you would like to be notified of future CAChe
  seminars in your area, please contact Heidi at
  nmazza@cachesoftware.com or (1) 503 746 3608.
  These seminars are sponsored by Fujitsu.

-----------------------------------------------------------
David Gallagher <dgallagher@cachesoftware.com>
CAChe Group, Fujitsu Systems Business of America, Inc.
15244 NW Greenbrier Parkway, Beaverton, OR 97006-5733, USA
Tel: 503 531 3600  Fax: 503 531 9966  www.cachesoftware.com
----------------------------------------------------------- --=====================_3833418==_.ALT-- From chemistry-request@server.ccl.net Mon Nov 27 14:28:27 2000 Received: from avfw98.lundbeck.com (firewall.lundbeck.com [130.227.160.11]) by server.ccl.net (8.8.7/8.8.7) with SMTP id OAA02913 for ; Mon, 27 Nov 2000 14:28:27 -0500 Received: from firewall.lundbeck.com [130.227.160.11] (HELO localhost) by avfw98.lundbeck.com (AltaVista Mail V2.0J/2.0J BL25J listener) id 0000_005d_3a22_c3ac_0df9; Mon, 27 Nov 2000 20:27:24 +0000 Received: from somewhere by smtpxd Sender: torleif@ccl.net Message-ID: <3A22C08E.B1263400@lundbeck.com> Date: Mon, 27 Nov 2000 21:14:06 +0100 From: Torleif alternative account X-Mailer: Mozilla 4.75 [en] (X11; U; Linux 2.2.16-22 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Java molecule display and modelling tools ? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings, I am in the process of building a small web based application in which I would like to display molecules. I would like to be able to display both 2D and 3D structures. I have looked a bit around on the web and I am somewhat puzzled to find that there does not exist much out there both academic and commercial. The application I am seeking should mainly be used to display small molecules and should be able to handle multiple molecules at the same time. Could you please let me know of any server side java applications that exist out there that may be useful for my purpose. I will compile a list and post later. Regards -- Jan-- Dr. Jan T. Pedersen H. Lundbeck A/S Ottiliavej 9 2500 Valby Copenhagen, Denmark phone : +45 36 44 24 25 ext 2887 email: jatp@lundbeck.com From chemistry-request@server.ccl.net Mon Nov 27 12:28:55 2000 Received: from jaguar.it.wsu.edu (root@jaguar.it.wsu.edu [134.121.0.73]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA02237 for ; Mon, 27 Nov 2000 12:28:55 -0500 Received: from ucis (ucis.chem.wsu.edu [134.121.41.180]) by jaguar.it.wsu.edu (8.9.3/8.9.3) with SMTP id JAA06197; Mon, 27 Nov 2000 09:28:31 -0800 (PST) Message-ID: <013f01c05897$7649d4f0$b4297986@chem.wsu.edu> From: "Phillip D. Matz" To: "Yubo Fan" , References: <3A1D2CFC.ABE7B9EC@guomai.sh.cn> Subject: Re: CCL:Geometry Optimization in a Uniform Electric Field Date: Mon, 27 Nov 2000 09:28:30 -0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 Hello Yubo Fan! Attached is my original reply to Zhongfang Chen when he asked a similar question back in September 2000. To optimize in a uniform electric field you would use the OPT keyword and the FIELD keyword, you have only to decide the magnitude of the field by using a switch. An example: #P RHF/STO-3G OPT Field=(Z+1000) pop=reg The keyword you are looking for is Field. I like to use this keyword when optimizing geometries in an electric dipole field when modeling molecular interactions in IMS (ion mobility spectrometry). For me the use of the keyword simply involves placing the keyword Field = Z + 1000 into to route line of an optimization job, or any job for that matter. My example choice of 1000 simply means Gaussian is applying an electric dipole field in the Z direction of 0.1 a.u. This is of course a rather large field but it is just an example. Look at the Gaussian manual for your options with field, here is a clip though: - from Gaussian manual ....the field can either involve electric multipoles (through hexadecapoles) or a Fermi-contact term. Field requires a parameter in one of these two formats: M±N or F(M)N where M designates a multipole, and F(M) designates a Fermi contact perturbation for atom M (following the ordering in the molecule specification section of the input file). N*0.0001 specifies the magnitude of the field in atomic units in the first format, and specifies the magnitude of the Fermi contact perturbation in the second format. - from Gaussian manual Respectfully, Phillip Matz matz@wsunix.wsu.edu ----- Original Message ----- From: "Yubo Fan" To: Sent: Thursday, November 23, 2000 6:43 AM Subject: CCL:Geometry Optimization in a Uniform Electric Field > Hi, > > We are studying behaviors and properties of molecules in uniform > electric fields in these weeks. I know G98 can be used to calculate the > interaction between point charge and molecules by using option massage. > Is it possible that geometries of various molecules in a uniform > electric field can be optimized by G98? > > Thanks in advance > > Y. Fan > > -- > ============================================================= > Yubo Fan Email: yubofan@guomai.sh.cn > Organic Synthesis Lab > The Department of Chemistry > Fudan University Phone: 8621-65648139 > No. 220 Handan Road Fax: 8621-65641740 > Shanghai, 200433 > P. R. China > ============================================================= > > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Mon Nov 27 12:39:19 2000 Received: from jaguar.it.wsu.edu (root@jaguar.it.wsu.edu [134.121.0.73]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA02346 for ; Mon, 27 Nov 2000 12:39:18 -0500 Received: from ucis (ucis.chem.wsu.edu [134.121.41.180]) by jaguar.it.wsu.edu (8.9.3/8.9.3) with SMTP id JAA21687; Mon, 27 Nov 2000 09:38:38 -0800 (PST) Message-ID: <015701c05898$e05d5460$b4297986@chem.wsu.edu> From: "Phillip D. Matz" To: "Michael Brunsteiner" , "'CCL'" References: <157A51F55AAAD3119CD70008C7B1629D6386C1@lvlxch01.unitedcatalysts.com> <3A1954B1.B606CF02@ucl.ac.uk> Subject: Re: CCL:Gaussian says: Did not find three 2-fold axes Date: Mon, 27 Nov 2000 09:38:37 -0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 Hello mic! I gad a similar problem when using G98 A.7 to perform calculations on a molecule with octahedral symmetry. When I asked the Gaussian Inc. technical support I received the following response: > I have confirmed the fact that this first fails because it has problems identifying > three orthogonal axes with g98W Rev A.7. It was not a problem with a > more recent version running on a workstation so I have it running now > with an updated g98W. Generally these symmetry issues are problems > caused by numerical tolerances and we have been working on better > algorithms, especially for high symmetry cases. So it appears to be an issue with the software itself, but has been remedied in a more recent revision of Gaussian98. Of course you have to pay Gaussian Inc. (unless you have already paid the maintenance fee to Gaussian Inc.) to obtain the fully functional version of Gaussian98. I hope this helps explain at least what the problem may be! Respectfully, Phillip Matz matz@wsunix.wsu.edu ----- Original Message ----- From: "Michael Brunsteiner" To: "'CCL'" Sent: Monday, November 20, 2000 8:43 AM Subject: CCL:Gaussian says: Did not find three 2-fold axes > dear all, > > i tried to repeat a job i had already (successfully) accomplished > with gaussian before, the ONLY difference being that this time the > input atomic coordinates were translated so that the center of mass > was at the origin. now i get the error-message: > > Symmetry turned off by external request. > Sphere: Did not find three 2-fold axes > Error termination via Lnk1e in /home/uccadp0/g98/l202.exe. > > >... grateful for any help > thanks in advance > > cheers > mic > > =================================================== > Debug is human, de-fix divine. > > --------------------------------------------------- > Michael Brunsteiner > Centre for Theoretical and Computational Chemistry > University College London > mailto:m.brunsteiner@ucl.ac.uk, > http://www.ucl.ac.uk/~uccambr/ > --------------------------------------------------- > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Mon Nov 27 13:42:59 2000 Received: from uucphost.mcs.net (Kitten2.mcs.com [192.160.127.90]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA02652 for ; Mon, 27 Nov 2000 13:42:58 -0500 Received: from becky (P30-Chi-Dial-1.pool.mcs.net [205.253.224.30]) by uucphost.mcs.net (8.11.1/8.11.1) with SMTP id eARIgco24188; Mon, 27 Nov 2000 12:42:39 -0600 (CST) (envelope-from rone@mcs.net) Message-ID: <003101c058a1$a72ce490$1ee0fdcd@becky> From: "Rebecca Rone" To: "Mao Xiang" , References: <3A1B1718.9EA73FB@iris.sipp.ac.cn> Subject: Re: CCL:more summary about adding hydrogen Date: Mon, 27 Nov 2000 12:40:44 -0600 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6700 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 Dear Mao, The segment name correction will probably fix your problem, but a few words of caution are in order if you use Deepak's suggestion. If you use IC BUILD instead of HBUILD, you may have more success as suggested, but you will probably also have an initial energy which is much too high and will force distortion of the x-ray structure when minimized. The command HBUILD is used to search for local minima for placement of the H's added to the x-ray structure. It is critical for maintaing the correct secondary structures, particularly alpha helices and beta-sheets, turns and wings. It is used to form the correct H-bonding pattern for these structures. With all my scripts to construct models from x-ray structures I typically run IC PARAM and IC BUILD to find any and all problems inherent in the x-ray structure itself and then later in the script run HBUILD. Between the two I run commands to find any local hot spots (high energy) which indicate a potential problem with the x-ray structure itself. Things to watch for are heavy atoms which have no coordinates or two sets of coordinates due to thermal fluctuations in the crystal. Also, watch for other areas with high B factors(thermal fluctuation/experimental error). If you have QUANTA you can have it color on the fourth parameter where the B factor is stored. You can then run a script from the CHARMm manual to overwrite the fourth paramater with the local energy to search for hot spots. I usually store and visualize both these structures before I add hydrogens with HBUILD. If you have questions please get in touch. Becky Dr. Rebecca Rone Rone Biotechnology Consulting Chicago, IL. New Phone: 630-638-2585 ----- Original Message ----- From: "Mao Xiang" To: Sent: Tuesday, November 21, 2000 6:45 PM Subject: CCL:more summary about adding hydrogen > Hi: > > Here is another two email replying my questoin that I forgot to put > them in my last eamil. Thanks. > > ---------------- > From: Deepak Singh > > Hi > > > YOu should theoretically not need to use HBUILD. > > Just use > > > IC PARAM > IC BUILD > > > where you used HBUILD. > > > From: emad@ks.uiuc.edu> > > I am not an expert, either. However, I could solve this problem by > addition of the sgment name to the lines of coordinate. For example you > are generating "PROT" segment. In this case, I think CHARMM tries to > find > the corresponding coordinate for the atom, the residue, and the segment > as > specified in psf file. If you look at the first error, there is nothing > for segname: > > ** WARNING ** For atom in coordinate file, could not find residue in > PSF, and is thus ignored: > > SEGID= RESID=1 RESNAME= GLU TYPE= N > *** LEVEL 1 WARNING *** BOMLEV IS 0 > > I edited the pdb file and added the segname at the end of the coordinate > lines. Then it worked. The format is fixed. Use the following line as an > example (If the line is broken to two line, it is because of my editor, > join them first): > > ATOM 1 N ALA A 19 158.405 67.834 38.687 1.00101.61 > PROT > > > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > | Xiang Mao | > | Lab of Molecular Regulation for Microbial Secondary Metabolism | > | Shanghai institute of Plant Physiology, Academia Sinica | > | 300 Fenglin Road, Shanghai, China, 200032 | > | Tel: +86-21-64042090-4791 | > | Fax: +86-21-64042385 | > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Mon Nov 27 14:59:53 2000 Received: from carbon.chem.ucla.edu (carbon.chem.ucla.edu [128.97.35.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA03082 for ; Mon, 27 Nov 2000 14:59:53 -0500 Received: from [128.97.45.51] ([128.97.45.51]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with ESMTP id LAA09376; Mon, 27 Nov 2000 11:58:37 -0800 (PST) Mime-Version: 1.0 Message-Id: In-Reply-To: References: Date: Mon, 27 Nov 2000 11:58:35 -0800 To: "Alexandre Hocquet" From: Eric Scerri Subject: Re: Atkins Lecture Cc: chemistry@ccl.net Content-Type: multipart/mixed; boundary="============_-1236767380==_============" --============_-1236767380==_============ Content-Type: text/plain; charset="us-ascii" ; format="flowed" Thank you Alexandre for the reference to the Atkins lecture. I just listened/watched it. Apart from being mildly entertaining because of Atkins' irritation with the projectionist and apart from giving a historical overview of the field (much of it well known) the lecture offers nothing new. I have an article on Atkins' views on electronic structure and his views on the periodicity of the elements which was published in "Foundations of Chemistry". I would be happy to send this to anyone who might be interested. It is a pdf file. The last time I did this I was informed that many people use Unix and so could not read it. In case you can here it is. Atkins informs me that me might reply to this if he can find the time! I was also amused by the cavalier style in which Atkins declares that as a result of the accurate calculations on He in 1958 "That was it for atoms" and we could then move on to molecules. Also his equally cavalier mention of Clementi's introduction of small 'refinements' such as correlation energy. 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Young Drive East, Los Angeles, CA 90095-1569 USA E-mail : scerri@chem.ucla.edu tel: 310 206 7443 fax: 310 206 2061 Web Page: http://www.chem.ucla.edu/dept/Faculty/scerri/index.html Editor of Foundations of Chemistry http://www.wkap.nl/journalhome.htm/1386-4238 Also see International Society for the Philosophy of Chemistry http://www.georgetown.edu/earleyj/ISPC.html --============_-1236767380==_============--