From chemistry-request@server.ccl.net Wed Mar 13 06:44:25 2002 Received: from mr4.cc.ic.ac.uk ([155.198.5.114]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DBiPp29874 for ; Wed, 13 Mar 2002 06:44:25 -0500 Received: from origin.ch.ic.ac.uk ([155.198.224.252] helo=chcmga.ch.ic.ac.uk) by mr4.cc.ic.ac.uk with esmtp (Exim 3.31 #1) id 16l7BB-0001sF-04 for chemistry@ccl.net; Wed, 13 Mar 2002 11:44:25 +0000 Received: from hbtower.ch.ic.ac.uk ([155.198.226.132] helo=ic.ac.uk) by chcmga.ch.ic.ac.uk with esmtp (Exim 2.02 #1) id 16l7Bf-009P1p-00; Wed, 13 Mar 2002 11:44:55 +0000 Sender: krzys@ic.ac.uk Message-ID: <3C8F3B4B.BD651FDC@ic.ac.uk> Date: Wed, 13 Mar 2002 11:43:08 +0000 From: Krzysztof Radacki Organization: Imperial College, London X-Mailer: Mozilla 4.78 [en] (X11; U; Linux 2.4.7-10smp i686) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: small linux/c++ question. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL'ers I have a little bit out of topic question. Currently I'm translating my program from Borland C++ to gcc and I can't find a function itoa in gcc (it converts integer to string). I would be quite happy if someone could explaine me how to do it in gcc. MfG Krzysztof p.s. because it's realy out-of-topic maybe better if answer would be addressed directly to my e-mail not to ccl. -- Dr. K.Radacki Department of Chemistry Catalysis and Advanced Materials Section Imperial College, London From chemistry-request@server.ccl.net Wed Mar 13 07:37:25 2002 Received: from smtp1.dti.ne.jp ([202.216.228.36]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DCbOp30879 for ; Wed, 13 Mar 2002 07:37:25 -0500 Received: from b159504364 (PPP387.fukuoka-ip.dti.ne.jp [211.132.93.137]) by smtp1.dti.ne.jp (8.12.1/3.7W) with SMTP id g2DCbN12005630 for ; Wed, 13 Mar 2002 21:37:23 +0900 (JST) Message-ID: <001801c1ca8a$9fab8440$895d84d3@b159504364> From: "Telkuni" To: Subject: Role of the Fourier Transform in TDDFT Date: Wed, 13 Mar 2002 21:28:46 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-2022-jp" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Hello! CCLers, I'm learning TDDFT. I have one question which is the role of its Fourier transform. All responses, I will appreciate. And I will summarize the replies, send it to CCL. I have read some papers: 1 )M. Petersilka $B!!(BExcitation Energies from Time-Dpendent Density-Functional Theory $B!!(BPhys. Rev. Lett. 76, p1212 (1996) 2) M E Casida Time-Dependent Density Functional Response Theory for Molecules $B!!(B-RECENT ADVANCES IN DENSITYFUNCTIONAL METHODS (Part I) and so on... Although the Fourier transform was used on these papers, I can't find the reason(s) why we must do Fourier transform in TDDFT. On "Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases"(by A.Zangwill and P.Soven, Phys. Rev. A, vol.21, pp1561 (1980)), there is a description: "The induced density and external potential are related through a position- and frequency-dependent complex susceptibility". Maybe, I think it is necessary to know the perturbation frequency by converting the time-domain with Fourier transform ( time -> omega, to calculate the energy with the frequency). But I'm wondering, can we get perturbation frequency "only with" the Fourier transform? Because the transform has been originally used to divide or analyze complex wave(s). If someone knows the necessity and reason(s) of the Fourier transform in TDDFT, or knows the articles which describe the role of transform, please teach me. Best regards, Telkuni ------------------------------------------------- Telkuni Tsuru telkuni@venus.dti.ne.jp From chemistry-request@server.ccl.net Wed Mar 13 01:20:17 2002 Received: from web13705.mail.yahoo.com ([216.136.175.138]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g2D6KHp22045 for ; Wed, 13 Mar 2002 01:20:17 -0500 Message-ID: <20020313061846.28706.qmail@web13705.mail.yahoo.com> Received: from [213.176.106.3] by web13705.mail.yahoo.com via HTTP; Tue, 12 Mar 2002 22:18:46 PST Date: Tue, 12 Mar 2002 22:18:46 -0800 (PST) From: reza tayebee Subject: a request To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Sir I am a chemist in Iran. I would be appreciate if you send me papers on the application of Fuzzy Logic in organic and inorganic chemistry by E-mail. Yours Sincerely Reza Tayebee __________________________________________________ Do You Yahoo!? Try FREE Yahoo! Mail - the world's greatest free email! http://mail.yahoo.com/ From chemistry-request@server.ccl.net Wed Mar 13 09:53:57 2002 Received: from dh094-210.csb.sunysb.edu ([129.49.94.210]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DErvp02474 for ; Wed, 13 Mar 2002 09:53:57 -0500 Received: from localhost (cuigl@localhost) by dh094-210.csb.sunysb.edu (8.11.6/8.11.6) with ESMTP id g2DEsZZ16510; Wed, 13 Mar 2002 09:54:35 -0500 X-Authentication-Warning: dh094-210.csb.sunysb.edu: cuigl owned process doing -bs Date: Wed, 13 Mar 2002 09:54:35 -0500 (EST) From: "CUI, Guanglei" X-X-Sender: cuigl@dh094-210.csb.sunysb.edu To: Krzysztof Radacki cc: CCL Subject: Re: CCL:small linux/c++ question. In-Reply-To: <3C8F3B4B.BD651FDC@ic.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII You can use sprintf. On Wed, 13 Mar 2002, Krzysztof Radacki wrote: > Dear CCL'ers > I have a little bit out of topic question. > Currently I'm translating my program from Borland C++ > to gcc and I can't find a function itoa in gcc (it > converts integer to string). > I would be quite happy if someone could explaine me how > to do it in gcc. > > MfG > Krzysztof > > p.s. > because it's realy out-of-topic maybe better if answer > would be addressed directly to my e-mail not to ccl. > > > -- Guanglei Cui Dept. of Chemistry SUNY at Stony Brook Stony Brook, NY 11790 From chemistry-request@server.ccl.net Wed Mar 13 09:51:40 2002 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DEpep02426 for ; Wed, 13 Mar 2002 09:51:40 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id JAA15920; Wed, 13 Mar 2002 09:51:35 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 13 Mar 2002 09:49:13 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GSX00GDS2CKIB@lvlmail.unitedcatalysts.com>; Wed, 13 Mar 2002 09:45:56 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Wed, 13 Mar 2002 09:49:51 -0500 Content-return: allowed Date: Wed, 13 Mar 2002 09:49:51 -0500 From: "Shobe, Dave" Subject: RE: Pseudopotential+AIM To: =?iso-8859-1?Q?=27Miguel_A=2E_Ram=EDrez=27?= , chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629D01C15AAD@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g2DEpep02427 In principle you can but you have to add back in the "missing" electrons before proceeding with the analysis. --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Miguel A. Ramírez [mailto:mramirez@ull.es] Sent: Tuesday, March 12, 2002 6:04 AM To: chemistry@ccl.net Subject: CCL:Pseudopotential+AIM Please, I'm working with structures containing Co-Co bonds. I'm using LANL2DZ as pseudopotential for the core electrons of the cobalt, In thats conditions, could I use AIM methodology to analyse the molecule?. Thank you. Dr. Miguel A. Ramírez Muñoz Instituto Universitario de Bio-Orgánica "Antonio González" Universidad de La Laguna Astrofísico Frco. Sánchez, nº 2 38206, La Laguna, Tenerife, Spain From chemistry-request@server.ccl.net Wed Mar 13 10:32:55 2002 Received: from rwcrmhc52.attbi.com ([216.148.227.88]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DFWtp03547 for ; Wed, 13 Mar 2002 10:32:55 -0500 Received: from C1353359A ([12.228.114.158]) by rwcrmhc52.attbi.com (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020313153250.EWHT1147.rwcrmhc52.attbi.com@C1353359A>; Wed, 13 Mar 2002 15:32:50 +0000 Reply-To: From: "Mark Thompson" To: "Krzysztof Radacki" , "CCL" Subject: RE: small linux/c++ question. Date: Wed, 13 Mar 2002 07:32:05 -0800 Message-ID: <000701c1caa4$3ae3a7d0$0300a8c0@attbi.com> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) In-Reply-To: <3C8F3B4B.BD651FDC@ic.ac.uk> X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 Importance: Normal Dear Krzysztof, I've appended an implementation that I've used in the past. It creates the string in inverted order and reverses it at the end. All the usual caveats about making sure the argument s[] is big enough apply... Mark ================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA. http://www.arguslab.com ================================= void Itoa (int n, char s[]) { int i, j, c, sign; if ((sign = n) < 0) {n = -n;} i = 0; do { s[i++] = (n % 10) + '0'; } while ((n /= 10) > 0); if (sign < 0) {s[i++] = '-';} s[i] = '\0'; for (i = 0, j = strlen(s) - 1; i < j; i++, j--) { c = s[i]; s[i] = s[j]; s[j] = c; } } > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On > Behalf Of Krzysztof Radacki > Sent: Wednesday, March 13, 2002 3:43 AM > To: CCL > Subject: CCL:small linux/c++ question. > > > Dear CCL'ers > I have a little bit out of topic question. > Currently I'm translating my program from Borland C++ > to gcc and I can't find a function itoa in gcc (it > converts integer to string). > I would be quite happy if someone could explaine me how > to do it in gcc. > > MfG > Krzysztof > > p.s. > because it's realy out-of-topic maybe better if answer > would be addressed directly to my e-mail not to ccl. > > > -- > Dr. K.Radacki > Department of Chemistry > Catalysis and Advanced Materials Section > Imperial College, London > > -= 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 Wed Mar 13 10:43:38 2002 Received: from lark.cc.ku.edu (root@[129.237.34.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DFhcp03959 for ; Wed, 13 Mar 2002 10:43:38 -0500 Received: from MGM01 by lark.cc.ku.edu (8.8.8/1.1.8.2/12Jan95-0207PM) id JAA0000026334; Wed, 13 Mar 2002 09:43:34 -0600 (CST) From: "Gerry Lushington" To: Subject: 3D to 2D coordinate compression Date: Wed, 13 Mar 2002 09:45:53 -0600 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 Hi all, At the risk of sounding retrograde, does anyone know of a good (preferably simple, UNIX based) program to project 3D coordinates down to reasonable looking 2D structures? Obviously a trivial suggestion could be to arbitrarily wipe out one axis, but as you can imagine that can produce some pretty awful looking tangles. - Gerry Gerald Lushington, Director Molecular Graphics and Modeling Laboratory & Cty Asst Professor of Medicinal Chemistry University of Kansas 1251 Wescoe Hall Rd. Lawrence KS 66045-7582 ------------------------------------------ 3021 Malott Hall Ph. 785-864-1140 glushington@ku.edu Fax 785-864-5326 http://www.msg.ukans.edu/~msg/mgm.html From chemistry-request@server.ccl.net Wed Mar 13 12:27:32 2002 Received: from kafka.net.nih.gov ([165.112.130.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DHRWp06617 for ; Wed, 13 Mar 2002 12:27:32 -0500 Received: from I.T.S.ME ([129.43.27.170]) by kafka.net.nih.gov (/8.10.1) with ESMTP id g2DHRVQ15476; Wed, 13 Mar 2002 12:27:31 -0500 (EST) Date: Wed, 13 Mar 2002 12:24:00 -0500 (Eastern Standard Time) From: "M. Nicklaus" To: Gerry Lushington cc: chemistry@ccl.net, mn1@helix.nih.gov Subject: Re: CCL:3D to 2D coordinate compression In-Reply-To: Message-ID: X-X-Sender: mn1@helix.nih.gov MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 13 Mar 2002, Gerry Lushington wrote: > At the risk of sounding retrograde, does anyone know of a good (preferably > simple, UNIX based) program to project 3D coordinates down to reasonable > looking 2D structures? Obviously a trivial suggestion could be to > arbitrarily wipe out one axis, but as you can imagine that can produce some > pretty awful looking tangles. CACTVS (see http://www2.chemie.uni-erlangen.de/software/cactvs/) does a very good job at this. You can either use the graphical Structure Browser (csbr), or write a simple script. Marc ------------------------------------------------------------------------ Marc C. Nicklaus, Ph.D. NIH/NCI at Frederick E-mail: mn1@helix.nih.gov Bldg 376, Rm 207 Phone: (301) 846-5903 376 Boyles Street Fax: (301) 846-6033 FREDERICK, MD 21702 USA Head, Computer-Aided Drug Design MiniCore Facility Laboratory of Medicinal Chemistry, Center for Cancer Research, National Cancer Institute at Frederick, National Institutes of Health http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Wed Mar 13 12:45:51 2002 Received: from addu.axelero.hu ([195.228.240.77]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DHjop07074 for ; Wed, 13 Mar 2002 12:45:51 -0500 Received: from chemaxon.com (user164.obuda.axelero.hu [195.228.88.164]) by mail02.axelero.hu (iPlanet Messaging Server 5.1 (built Jan 30 2002)) with ESMTP id <0GSX00JGGAOD61@mail02.axelero.hu> for chemistry@ccl.net; Wed, 13 Mar 2002 18:45:49 +0100 (MET) Date: Wed, 13 Mar 2002 18:45:41 +0100 From: Ferenc Csizmadia Subject: Re: CCL:3D to 2D coordinate compression To: Gerry Lushington Cc: chemistry@ccl.net Message-id: <3C8F9045.3030009@chemaxon.com> Organization: ChemAxon MIME-version: 1.0 Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7BIT X-Accept-Language: en-us, hu User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:0.9.4) Gecko/20011128 Netscape6/6.2.1 References: Hi Gerry, Gerry Lushington wrote: >At the risk of sounding retrograde, does anyone know of a good (preferably >simple, UNIX based) program to project 3D coordinates down to reasonable >looking 2D structures? Obviously a trivial suggestion could be to >arbitrarily wipe out one axis, but as you can imagine that can produce some >pretty awful looking tangles. > Check out the MolConverter module in Marvin Beans. (http://www.chemaxon.com/products.html) This is the documenation: http://www.chemaxon.com/marvin/doc/molconvert.html For example, you will need to call it like this to generate a 2D (MDL) Molfile: molconvert -2:O1 mol your_input_file > your_output_file It is in Java, so you can run it in Unix (or Windows or Mac) Best regards, Ferenc -- Dr. Ferenc Csizmadia ChemAxon Ltd. http://www.chemaxon.com From chemistry-request@server.ccl.net Wed Mar 13 12:22:50 2002 Received: from fecit-gate.fecit.co.uk ([193.119.134.250]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g2DHMop06528 for ; Wed, 13 Mar 2002 12:22:50 -0500 Received: by fecit-gate.fecit.co.uk; id RAA06280; Wed, 13 Mar 2002 17:36:43 GMT Received: from suisei(192.168.101.50) by fecit-gate.fecit.co.uk via smap (V5.0) id xma006278; Wed, 13 Mar 02 17:36:39 GMT Received: from calvin.fecit.co.uk (calvin.fecit.co.uk [192.168.101.124]) by suisei.fecit.co.uk (8.6.9/8.6.9) with ESMTP id QAA03281 for ; Wed, 13 Mar 2002 16:50:50 GMT Date: Wed, 13 Mar 2002 17:22:18 +0000 (GMT) From: Andrew Horsfield X-X-Sender: hfield@calvin.fecit.co.uk To: Computational Chemistry List Subject: Electrostatic solvation model Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Can anyone point me to a proof of the following equation for the electrostatic contribution to the solvation energy: U = 1/2 \sum_{ij} Q_i q_j / r_{ij} where Q_i is a charge on the solute, and q_j is an induced charge on the solute/solvent interface. Cheers, Andrew +----------------------------------------------------+ Andrew Horsfield e-mail: horsfield@fecit.co.uk FECIT, Hayes Park Central, Hayes End Road, Hayes, Middlesex UB4 8FE, United Kingdom. phone: +44-(0)20-8606-4653 FAX: +44-(0)20-8606-4422 +----------------------------------------------------+ From chemistry-request@server.ccl.net Wed Mar 13 12:03:30 2002 Received: from simulux.us.es (IDENT:root@[150.214.145.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DH3Tp06025 for ; Wed, 13 Mar 2002 12:03:29 -0500 Received: from localhost (espa2002@localhost) by simulux.us.es (8.9.3/8.8.7) with ESMTP id SAA07649 for ; Wed, 13 Mar 2002 18:03:13 +0100 Date: Wed, 13 Mar 2002 18:03:13 +0100 (CET) From: ESPA2002 To: Subject: ESPA2002. First Circular Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8BIT ************************************************************************ FIRST CIRCULAR OF THE INTERNATIONAL CONFERENCE "ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS" (ESPA-2002) ************************************************************************ You are cordially invited to participate in the International Conference "Electronic Structure: Principles and Applications" that will be held at the University of Sevilla from 11th to 13th September, 2002. This conference intends to bring together scientists from within the field of Theoretical and Computational Chemistry and related fields in Chemical Physics, Inorganic and Organic Chemistry, and Biochemistry. This conference aims to follow in the footsteps of the two previous meetings ("Workshop on Computational Chemistry" at Madrid (1998) and " Electronic Structure: Prediction and Applications" at San Sebastian (2000)). They were a stimulating forum for the interaction among groups of the Spanish theoretical community, and for the scientific exchange of this community with well-known foreing scientists in the field. This success compels us to organize ESPA-2002 in the hope of consolidating these fruitful scientific activities. It is also expected that this meeting opens the door to scientists from other countries. The official language will be english. Detailed information about the Conference can be found at the web site: http://www.quimfis.us.es/~espa2002. For any additional information, the following e-mail address is supplied: espa2002@simulux.us.es CONFERENCE SITE The Conference will be held at the Faculty of Chemistry of the University of Sevilla (Avenida de Reina Mercedes s/n). This is located within Sevilla, so that all kind of services are provided in the environment of the Conference site. General information about the location, weather, transportation and tourism is given at the web site. SCIENTIFIC PROGRAM This congress will cover different topics within the field of Theoretical and Computational Chemistry: - Electronic Structure - Quantum and Classical Simulations - Spectroscopy - Solid State: Cluster and Periodic Calculations - Chemical Dynamics - Chemistry and Physics of Surfaces - Biological Applications - Solvation Phenomena - Gas Phase Chemistry The scientific program will consist of invited lectures and poster sessions. The following speakers have confirmed their participation: - J. Bertran (UAB, Spain) - M. Dupuis (PNL-Richland, USA) - M. J. Gillan (London, UK) - A. Gonzalez-Lafont (UAB, Spain) - N. M. Harrison (London, UK) - R. M. Lambert (Cambridge, UK) - J.P. Malrieu (Toulouse, France) - A. Martin Pendas (Oviedo, Spain) - D. Marx (Bochum, Germany) - K. V. Mikkelsen (Copenhagen, Denmark) - S. Olivella (CSIC-Barcelona, Spain) - P. Ordejon (ICM-Barcelona, Spain) - G. Pacchioni (Milan, Italy) - K. Refson (RAL, UK) - N. Roesch (Munich, Germany) - P. Sautet (Lyon, France) - L. Serrano Andres (Valencia, Spain) - O. Tapia (Uppsala, Sweden) - D. G. Truhlar (Minnessota, USA) - S. Vazquez (Santiago, Spain) Poster sessions will be held on Wednesday and Thursday evening. Instructions are available at the web site. Deadline for abstract submission is June 30, 2002. REGISTRATION AND ACCOMMODATION The inscription fee has been set to 210 euros. A reduced registration (150 euros) is offered to graduate students. Deadline for standard registration fees will be June 15. A limited number of grants will be provided to younger scientists to partially cover the congress assistance. Applications to these grants must be submitted before May 15 to the Organising Committee. Further details can be found at the web site. Registration and accomodation forms can be obtained from the web site, and must be sent or faxed to Viajes Iberia Congresos c/Tetuan 24 41001 Sevilla (Spain) Phone: 34 95 422 4095 Fax: 34 95 421 0215 e-mail: congresos.sevilla@viajesiberia.com Information on different accommodation possibilities are detailed at the web site. MEALS Lunches are included in the registration fee and will be served at the Colegio Mayor Hernando Colon that is placed at 2 minutes walk from the Conference site. SOCIAL PROGRAM Welcome cocktail will take place at the gardens of the Colegio Mayor Hernando Colon on Tuesday 10 at 20:00. On Wednesday 11 a guided visit by night to the Alcazar (a fortified arab palace dated in 913, which later became the residence of various arab and catholic monarchs) is offered to the participants. On Thursday 12 a guided visit to Italica at the sunset (the Roman city founded by Scipio 2200 years ago where Trajan and Hadrain emperors were born) will be organized. On Friday 13, the congress dinner will take place during a night cruise on the Guadalquivir river. The Organising Commitee Enrique Sánchez Marcos Javier Fernández Sanz Antonio Marquez Cruz Rafael Rodriguez Pappalardo Jose Manuel Martinez Fernandez Carmen Jimenez Calzado Departamento de Quimica Fisica. Universidad de Sevilla -- International Conference "Electronic Structure: Principles & Applications 2002" September 11-13, Sevilla (SPAIN) e-mail:espa2002@simulux.us.es From chemistry-request@server.ccl.net Wed Mar 13 15:10:08 2002 Received: from donkeykong.gpcc.itd.umich.edu (smtp@[141.211.2.163]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DKA8p09520 for ; Wed, 13 Mar 2002 15:10:08 -0500 Received: from amidar.gpcc.itd.umich.edu (amidar.gpcc.itd.umich.edu [141.211.2.209]) by donkeykong.gpcc.itd.umich.edu (8.8.8/4.3-mailhub) with ESMTP id PAA26781; Wed, 13 Mar 2002 15:10:02 -0500 (EST) Received: from localhost (manojp@localhost) by amidar.gpcc.itd.umich.edu (8.9.1a/5.1-client) with ESMTP id PAA02456; Wed, 13 Mar 2002 15:10:02 -0500 (EST) Precedence: first-class Date: Wed, 13 Mar 2002 15:10:02 -0500 (EST) From: Manoj Pal X-X-Sender: To: Krzysztof Radacki cc: CCL Subject: Re: CCL:small linux/c++ question. In-Reply-To: <000701c1caa4$3ae3a7d0$0300a8c0@attbi.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Krzysztof, You can do it with a couple of lines of code in C/C++: ---------------------------------------------------------- char string_after_conversion[10000]; //make it big int int_to_convert; //read an int in int_to_convert sprintf(string_after_conversion, "%d", int_to_convert); ---------------------------------------------------------- printf("%s\n",string_after_conversion); //verify... bye, .====================================================================. | | | | Manoj Pal | Even a stopped clock tells | | Graduate Student | the right time twice a day | | Department of Chemistry | | | University of Michigan | | | Ann Arbor, Michigan | http://www.manojpal.cjb.net | | USA | Email: pal_m@mailcity.com | | | | '====================================================================' On Wed, 13 Mar 2002, Mark Thompson wrote: > > Dear Krzysztof, > > I've appended an implementation that I've used in the past. It creates the > string in inverted order and reverses it at the end. All the usual caveats > about making sure the argument s[] is big enough apply... > > Mark > > ================================= > Mark Thompson, Ph.D. > Planaria Software > Seattle, WA. > http://www.arguslab.com > ================================= > > > void Itoa (int n, char s[]) > { > int i, j, c, sign; > > if ((sign = n) < 0) {n = -n;} > > i = 0; > > do > { > s[i++] = (n % 10) + '0'; > } while ((n /= 10) > 0); > > > if (sign < 0) {s[i++] = '-';} > > s[i] = '\0'; > > for (i = 0, j = strlen(s) - 1; i < j; i++, j--) > { > c = s[i]; > s[i] = s[j]; > s[j] = c; > } > } > > > > -----Original Message----- > > From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On > > Behalf Of Krzysztof Radacki > > Sent: Wednesday, March 13, 2002 3:43 AM > > To: CCL > > Subject: CCL:small linux/c++ question. > > > > > > Dear CCL'ers > > I have a little bit out of topic question. > > Currently I'm translating my program from Borland C++ > > to gcc and I can't find a function itoa in gcc (it > > converts integer to string). > > I would be quite happy if someone could explaine me how > > to do it in gcc. > > > > MfG > > Krzysztof > > > > p.s. > > because it's realy out-of-topic maybe better if answer > > would be addressed directly to my e-mail not to ccl. > > > > > > -- > > Dr. K.Radacki > > Department of Chemistry > > Catalysis and Advanced Materials Section > > Imperial College, London > > > > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- > > To Admins > > 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 > > > > > > > > > > > > > > > -= 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 Wed Mar 13 15:34:12 2002 Received: from mail.cs.tu-berlin.de (root@[130.149.17.13]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DKYCp10030 for ; Wed, 13 Mar 2002 15:34:12 -0500 Received: from eidfjord.cs.tu-berlin.de (daemon@eidfjord.cs.tu-berlin.de [130.149.17.26]) by mail.cs.tu-berlin.de (8.9.3/8.9.3) with ESMTP id VAA19342 for ; Wed, 13 Mar 2002 21:33:04 +0100 (MET) Received: (from anbeajbj@localhost) by eidfjord.cs.tu-berlin.de (8.11.6+Sun/8.9.3) id g2DKX4515732; Wed, 13 Mar 2002 21:33:04 +0100 (MET) Date: Wed, 13 Mar 2002 21:33:04 +0100 (MET) From: Andreas Bender X-Sender: anbeajbj@eidfjord To: Computational Chemistry List Subject: Re: CCL:Electrostatic solvation model In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id g2DKYCp10031 Hi Andrew, I want to give you a simple illustration to your equation: a) For a point charge, you have E = Q / (r * r) (in non SI-units). b) Integrate that with respect to r, and you have U(r)= Q / r. c) You have interactions each particle with each other particle. So you have to sum up with respect to i and j. d) But - now you counted each interaction twice! Divide by 2, and you have the equation you mentioned. I hope that was your point, Good luck, Andreas On Wed, 13 Mar 2002, Andrew Horsfield wrote: > Can anyone point me to a proof of the following equation for the > electrostatic contribution to the solvation energy: > > U = 1/2 \sum_{ij} Q_i q_j / r_{ij} Mit freundlichen Grüssen, Andreas Bender Andreas Kieron Patrick Bender http://www.andreasbender.de