From chemistry-request@server.ccl.net Tue Mar 11 23:38:01 2003 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2C4c1r29743 for ; Tue, 11 Mar 2003 23:38:01 -0500 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id h2C4c2t16664; Tue, 11 Mar 2003 23:38:02 -0500 (EST) Date: Tue, 11 Mar 2003 23:38:00 -0500 (EST) From: Jan Labanowski To: chemistry@ccl.net cc: Jan Labanowski Subject: CCL needs your help... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Friends, CCL is a good thing, and we should try to keep it alive and improve it. Can you help me financially ? No help is too little help!!! I will go straight to the chase and tell you how you can help before I tell you why I need your help... (People who have money, often do not have time to read lengthy motivational speeches {:-)}). You can help me with donations (you will get a letter from OSU acknowledging the donation for tax purposes). You can also purchase our services (you will be billed as with other purchases -- yes, we do accept purchase orders). We sell CCL archives on CDs for 250 USD. Please also advertise job openings on our server (it is only $100 -- see http://www.ccl.net/jobs for details). I am being told that job service is really effective. We can accept payment with a check, or MC/Visa, or wire transfer. Make your checks payable to "CCL Development Fund" and send them to me. If you want to charge it to credit card, call me, or send a FAX to: "CCL Development Fund", name on the card, address, MC or Visa, expiration, amount of donation, and sign/date it. FAX number is: 614-688-3998. This is a secure FAX in the OSC business office, and your Card Number is safe. Ask me for details, and I will be happiest to tell you how to help me, or you can click on [How can you support CCL] on our home page: www.ccl.net and read all about it. Do not be shy, you can buy several copies of CCL archives (they contain complete content of our Web site) or subscribe to periodical updates. If you give us a large donation, we will put a logo of your company on a Web page of your choice with a link to your Web site as our way of saying: Thank you. Now... Why I need your help... OSC is VERY GENEROUS to allow CCL to run under its roof and give us resources at no cost: bandwidth, space, and some of my time. When you click on our pages, they load fast... The bandwidth which we get from OSC for CCL is worth at least a $1000 a month. We also have office space... and access to expertise and help. But OSC and all other HiEd institutions in Ohio (and elsewhere) are going through the period of fiscal conservatism (for the lack of better term). Last week the Governor of the State of Ohio announced additional retroactive budget cuts to Ohio Education. Ohio has a balanced budget constitution, and if the income from taxes is lower than projected, we get budget cuts. They tried to tax booze and smoke, but legislators said: "No new taxes". So we are being cut. It is quite depressing... This is the second retroactive budget cut this fiscal year. The Ohio Supercomputer Center is not spared its share of current economic prosperity. These are cuts to our operational budget, and you know what I am talking about... You can imagine that I am quite busy lately with many things and looking for some additional funding for my institution. The CCL needs your help. I need students assistants to process the mail, to keep the list spam free, to maintain hardware, software, and content, etc. We also constantly struggle with security updates, crackers' attacks, exploits, backups, etc. Keeping this thing running is time consuming and requires a lot of attention to details. Someone has to do this, and although I am trying to keep my sleep at minimum, I am simply running out of physical time, and I need student assistants, and, at occasions, help of our system staff at Ohio Supercomputer Center. My body just refuses to function with less than 4 hours of sleep a day. I am getting old {:-(}. When you click on [sponsors] link on CCL home page: http://www.ccl.net you will see that I did not bug you for money lately {:-)} I really hate to stick my hand out, but if this is the only way to keep CCL running, I am gladly doing this... I will really appreciate your help, and I am really thankful for everyone who helped me ever. Be assured that your money is not wasted, and by helping CCL you help scores of people out there who use our list and learn from it. You are also helping yourself, since if you are reading this message, it means that you are on CCL and that it is useful for you. Moreover, look at it this way... There are only few research communities who were able to keep such forum running for many years. Even when you do not need to contact the list, the fact that you can contact thousands of computational chemists by sending a message to chemistry@ccl.net makes you feel empowered. At least it should !!! Thanks!!! Jan Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | E-mail: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/~jkl Columbus, OH 43212-1163 | http://www.ccl.net/ http://asdn.net/ From chemistry-request@server.ccl.net Wed Mar 12 03:29:14 2003 Received: from chrysler.kbs.twi.tudelft.nl ([130.161.157.133]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2C8TDr02028 for ; Wed, 12 Mar 2003 03:29:14 -0500 Received: from syrenka.kbs.twi.tudelft.nl (syrenka [130.161.157.142]) by chrysler.kbs.twi.tudelft.nl (Postfix) with ESMTP id E67A486EA for ; Wed, 12 Mar 2003 09:29:12 +0100 (MET) Received: from wojdel by syrenka.kbs.twi.tudelft.nl with local (Exim 3.36 #1 (Debian)) id 18t1bs-0006SL-00 for ; Wed, 12 Mar 2003 09:29:12 +0100 Date: Wed, 12 Mar 2003 09:29:12 +0100 To: chemistry@ccl.net Subject: Looking for potentials for [Co(CN6)]3- complex Message-ID: <20030312082912.GA24795@syrenka.kbs.twi.tudelft.nl> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.4i From: Jacek Wojdel I'm looking for potentials (or a potential library) for use with GULP that can deal with: Co3+ - CN- ligand substitution C - N in cyanide group [Co(CN)6]3- - Zn2+ Zn2+ - OH- I checked the http://www.ri.ac.uk/Potentials/ and Amber already, but they do not seem to offer what I'm looking for (correct me if I am wrong). Being a total beginner to the computational chemistry field, I do not even know where to start searching, so any help would be appreciated. Regards, Jacek -- +-------------------------------------+ |from: J.C.Wojdel | | J.C.Wojdel@cs.tudelft.nl | +-------------------------------------+ From jkl@ccl.net Wed Mar 12 09:14:21 2003 -0500 Return-Path: Message-ID: <20030312141405.10862.qmail@linuxmail.org> From: "Bimo Ario Tejo" To: chemistry@ccl.net Cc: jkl@ccl.net Date: Wed, 12 Mar 2003 16:14:05 +0200 Subject: CCL:Autodock error message Dear Autodock users, I'm running Autodock on the SGI-O2 machine. I have modified q.amber file into two separated files: q.amber and q.amber.awk. But when I run q.amber, I got this message: Syntax error at source line 2814 Context is if ( (altloc == "") >>> ! <<< ! (altloc == " ") !! (altloc == "1") !! (altloc == "A") ) } Illegal statement at source line 2814 Syntax error at source line 2817 Bailing out at source line 2817 How to solve this problem? Any help is greatly appreciated. Best wishes, Bimo -- ______________________________________________ http://www.linuxmail.org/ Now with e-mail forwarding for only US$5.95/yr Powered by Outblaze From chemistry-request@server.ccl.net Wed Mar 12 12:39:56 2003 Received: from albert.unito.it ([130.192.119.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2CHdt531080 for ; Wed, 12 Mar 2003 12:39:56 -0500 Received: (from root@localhost) by albert.unito.it (8.12.2/8.12.2) id h2CHdsJX016332 for chemistry@ccl.net; Wed, 12 Mar 2003 18:39:54 +0100 Received: from unito.it (chpc28.ch.unito.it [130.192.118.37]) by albert.unito.it (8.12.2/8.12.2) with ESMTP id h2CHdsDn016291 for ; Wed, 12 Mar 2003 18:39:54 +0100 Message-ID: <3E6F70CB.D3EBBD0A@unito.it> Date: Wed, 12 Mar 2003 18:39:23 +0100 From: MSSC Organization: Dip. Chimica IFM X-Mailer: Mozilla 4.79 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: MSSC2003 - Ab initio Modeling in Solid State Chemistry X-scanner: scanned by Inflex 1.0.9 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit International School of Advanced Study of the University of Torino Ab initio Modeling in Solid State Chemistry MSSC2003 http://www.chimifm.unito.it/teorica/mssc2003 September 7-12, 2003 -Torino, Italy Director: R. Dovesi, University of Torino The Theoretical Chemistry Group of the Torino University organizes a Summer School on the ab initio simulation of crystalline and defective solids. Ab initio modeling has become an ever-increasing area of interest in solid state chemistry and materials science. The software currently available for the quantum-mechanical study of electronic properties of crystalline systems satisfies some requirements that encourage its widespread use on the part of a rapidly growing community of non-specialized users (material scientists, crystallographers, geologists, ...). To fully exploit the potentialities of these powerful tools, however, is not an easy task, and an assisted introduction to their use from experts in the field may be beneficial. The MSSC School is addressed to PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis and provides an overview of the possibilities offered by ab initio quantum mechanical techniques when applied to characterize solid state materials. In particular, the present MSSC2003 School is intended as an introduction to the use of the new version of the CRYSTAL code, one of the most popular general-purpose programs for the study of crystalline solids, and the first which has been distributed publicly. Its aim is to give some general information about the fundamental issues behind the code, but especially to provide attendants with the practical skill for the clever use of the program in their field of interest. The new version of CRYSTAL will be used as a reference both in the morning lectures and in the afternoon tutorials. OUTLINE OF THE TOPICS * Introductory lectures: + Space groups and point symmetry + Reciprocal space and Bloch functions + Hamiltonians and Basis sets * The structure of the CRYSTAL code: basis set, hamiltonians, accuracy. * Total energy and related quantities: equations of state, solid state reactions, phase transitions. * Geometry optimization: strategies and techniques. * One electron properties: DOS, band structure, charge and spin density maps, electrostatic potential. * Localized crystalline orbitals - Wannier Functions. * Dielectric properties: dielectric and piezoelectric tensors; spontaneous polarization through the Berry phase and Wannier functions. * Spin polarized solutions: ferromagnetism and antiferromagnetism, Fermi contact and hyperfine coupling constants. * Surface chemistry and heterogeneous catalysis: models, accuracy and limitations. * Local defects in solids: the observables of interest; the possible strategies. * Post-HF ab initio techniques for crystals TEACHERS The local staff of the Theoretical Chemistry Group (R. Dovesi, C. Pisani, C. Roetti, P. Ugliengo, S. Casassa, A.M. Ferrari, B. Civalleri, G. Capecchi, F. Lopez, A. Damin, G. Mallia, F. Pascale from Torino University and R. Orlando from the University of Eastern Piedmont) will be supported by highly qualified international scientists, including: R. Orlando, Università del Piemonte Orientale (Alessandria) - Italy M. Catti, Università di Milano Bicocca (Milano) - Italy F. Corà, The Royal Institution (London) - U.K. Ph. D'Arco, Université P. et M. Curie (Paris) - France R. Resta, Università di Trieste - Italy N.M. Harrison, CLRC Daresbury Laboratory and Imperial College London - U.K. V.R. Saunders, CLRC Daresbury Laboratory - U.K. A. Savin, Université P. et M. Curie (Paris) - France C.M. Zicovich Wilson, Univ. Autonoma del Estado de Morelos (Cuernavaca) - MX Y. Noel, Université P. et M. Curie (Paris) - France K. Doll, University of Braunschweig - Germany M. Llunell, University of Barcelona - Spain I. de P.R. Moreira, University of Barcelona - Spain GENERAL INFORMATION Participation is restricted to 40 participants. The school will be held from September 7th to September 12th at the Chemistry Departments of the Torino University. Registration is scheduled on Sunday, September 7th at 14.00 at the University Guest House. The morning sessions will be devoted to lectures by experts. The afternoons will be dedicated to practical sessions. In the tutorials it will be shown how to obtain information concerning various observables using the CRYSTAL code. Participants will have the opportunity to present posters, that will be on display for the whole period and discussed during a special session. PARTICIPATION FEE The participation fee is 450,00 Euro. It includes: 1. accomodation at the University guest house in shared double room (seven nights, from Saturday 6th to Friday 12th September 2002, included) 2. lecture and tutorial notes 3. coffee break (morning) and lunch (from Monday 8th to Friday 12th September 2003) 4. all social events Notes: + Dinner is NOT included. + A limited number of single rooms will be available on request. An additional fee of 120,00 Euro is required. + For non resident attendants the partecipation fee is 250,00 Euro (items 2-3-4 above, included). For attendants who prefer an independent accomodation, the local organizing committee will not take care of hotel reservation. FINANCIAL AID A limited number of grants are available to partially cover participation costs (A participation contribution of 70,00 Euro is required). If funds are available, a maximum of 500,00 Euro will be given for refunding travel costs to participants from less favourite countries. Please note that preference in selecting participants will be given to eligible candidates who can guarantee travel coverage by their own local sources. Attendants applying for grants should provide a recommendation letter by their supervisor, group leader or a senior scientist. MSSC2003 HOME PAGE More detailed information can be found at the MSSC2003 web site, which has been completely updated: http://www.chimifm.unito.it/teorica/mssc2003 The application form is either enclosed below in text format or can be downloaded from the MSSC2003 web site. The deadline is May 1st, 2003. Deadlines and Contact Information: Submission of application form by fax to +39-011-6707855: May 1st Notification of acceptance from the organizing committee: May 15th Submission of poster abstracts: July 15th E-mail: mssc@unito.it Telephone:+39 011 670 7564 Fax:+39 011 670 7855 Postal address: MSSC2003 Dipartimento di Chimica IFM Via Giuria, 5 I-10125 Torino, Italy *********** MSSC2003 - APPLICATION FORM ************* Please return this application form before May 1st, 2003, by fax to: MSSC2003 Dip.to di Chimica IFM - University of Torino Fax: +39-011-6707855 ----------------------------------------------------------------------------- Name: Surname: Gender: [ ] M [ ] F Date of Birth: Organization: Position: [ ] Graduate student [ ] PhD student [ ] Postdoc [ ] Professor [ ] Research scientist [ ] Other: Address: City: Zip code: State: Country: Phone: Fax: e-mail: Are you a CRYSTAL user? [ ] Yes [ ] No Current scientific activities: Latest scientific pubblications (max 3): [ ] I will present a poster Request for financial assistance (Please provide a recommendation letter by your supervisor, group leader or senior scientist) + Participation fee: [ ] Yes [ ] No (A limited number of grants are available to partially cover participation costs (70,00€ of contribution are required).) + Travel costs: [ ] Total [ ] Partial [ ] None (If funds are available, a maximum of 500,00€ will be given for refunding travel costs to participants from less favourite countries. Please note that preference in selecting participants will be given to eligible candidates who can guarantee travel coverage by their own local sources.) Applicant's Signature : Date : ----------------------------------------------------------------------------- _____________________________________________________________________ For your security, this mail has been scanned and protected by Inflex