From chemistry-request@www.ccl.net Thu Jan 14 04:08:08 1999 Received: from nmr-v.ioc.ac.ru (root@nmr-v.ioc.ac.ru [193.233.3.213]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA23818 Thu, 14 Jan 1999 04:08:07 -0500 (EST) Received: from cacr.ioc.ac.ru (val@localhost [127.0.0.1]) by nmr-v.ioc.ac.ru (8.8.7/8.8.7) with ESMTP id MAA00750 for ; Thu, 14 Jan 1999 12:17:13 +0300 Sender: val@nmr-v.ioc.ac.ru Message-ID: <369DB618.ADB28CD1@cacr.ioc.ac.ru> Date: Thu, 14 Jan 1999 12:17:12 +0300 From: val Reply-To: val@cacr.ioc.ac.ru Organization: IOC X-Mailer: Mozilla 4.5 [en] (X11; I; Linux 2.0.30 i686) X-Accept-Language: en MIME-Version: 1.0 To: CCL_post Subject: Add: Re: CCL:complex geom calc protocol References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > To: Goutam Das > Subject: Global Minima > > Dear Dr. Das, > > I do not have the reference on hand, but I do know that in the late 80's > Dr. Scheraga published a paper on an algorithm for finding the global > minimum for a geometry by manipulating the dimensionality of the > problem. I believe instead of working in n-space and doing a geometry > minimization (which is almost guaranteed to NOT find the global > minimum), Scheraga's approach (I believe, check the paper) works on > starting with a low dimensionality then adding complexity, the idea > being that if you approach the problem from the downside, the first > point you should hit would be the global minimum... > > Good luck finding the reference. If I manage to run across it I will > send it to you. > > Best of luck in your research! > -- > ********* > Mark A. Zottola Alabama Research and Education Network It seems the references are: Purishma E.O., Scheraga H.A., "An approach to the multiple-minima problem by relaxing the dimensionality", Proc.Nat.Acad.Sci. U.S.A., 1986,83,2782-2786. Purishma E.O., Scheraga H.A.,"An approach to the multiple-minima problem in protein folding by relaxing the dimensionality", J.Mol.Biol., 1987, 196, 697-709. Also, the following paper may be of interest: R.C.van Schaik, H.J.Berendsen, A.E.Torda, W.F.van Gunsteren, "A structure refinement method based on molecular dynamics in four spatial dimensions", J.Mol.Biol., 1993, 234, 751-762. The last method is implemented in the GROMOS package: http://igc.ethz.ch/gromos/ best regards, Valentin. ==================================================================== , , , , Valentin P. Ananikov |\\\\ ////| /////| NMR Group | \\\|/// | ///// | ND Zelinsky Institute of Organic Chemistry | |~~~| | |~~~| | Leninsky Prospect 47 | |===| | |===| | Moscow 117913 | | | | | | | Russia | | A | | | Z | | \ | | / | | / e-mail: val@cacr.ioc.ac.ru \|===|/ |===|/ http://nmr.ioc.ac.ru/Staff/AnanikovVP/ '---' '---' Fax +7 (095)1355328 Phone +7 (095)9383536 ==================================================================== From chemistry-request@www.ccl.net Thu Jan 14 05:24:52 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA24230 Thu, 14 Jan 1999 05:24:51 -0500 (EST) Received: from romeo.ic.ac.uk (romeo.ic.ac.uk [155.198.5.9]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id FAA24553 for ; Thu, 14 Jan 1999 05:24:50 -0500 (EST) Received: from oban.cc.ic.ac.uk [155.198.5.28] by romeo.ic.ac.uk with smtp (Exim 1.62 #1) id 100jx7-0002dn-00; Thu, 14 Jan 1999 10:24:37 +0000 Received: from sg1.cc.ic.ac.uk ([155.198.63.8] helo=cscmgb.cc.ic.ac.uk) by oban.cc.ic.ac.uk with esmtp (Exim 1.90 #1) id 100jx4-0007SJ-00; Thu, 14 Jan 1999 10:24:34 +0000 Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (980427.SGI.8.8.8/4.0) id KAA21912; Thu, 14 Jan 1999 10:24:32 GMT Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Sender: rzepa@155.198.63.8 Message-Id: Date: Thu, 14 Jan 1999 10:23:03 +0000 To: CHEMISTRY@ccl.net, watoc@ic.ac.uk From: "Rzepa, Henry" Subject: WATOC99: Last call for abstracts This is a final reminder that anyone wishing to submit either a contributed talk or a poster abstract for the WATOC99 Congress should do so. The URL to use is http://www.chemsoc.org/watoc99/home.htm The deadline is 15 January, although we are prepared to consider late submissions up to an absolutely final deadline of 30 Jan. The Scientific committee will shortly thereafter to consider the abstracts. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; mailto:rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ If my digital email signature is invalid, download a new root at http://www.belsign.be/en/services/receive/install-ca.html From chemistry-request@www.ccl.net Thu Jan 14 06:50:26 1999 Received: from mnvax.irfmn.mnegri.it (mnvax.irfmn.mnegri.it [195.61.203.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id GAA24655 Thu, 14 Jan 1999 06:50:23 -0500 (EST) Message-Id: <199901141150.GAA24655@www.ccl.net> Received: from pcamb4.irfmn.mnegri.it by mnvax.irfmn.mnegri.it with SMTP; Thu, 14 Jan 1999 12:50:16 +0100 From: "pelagatti" To: Subject: variable selection Date: Thu, 14 Jan 1999 12:50:19 +0100 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi all, I'm working on QSAR in order to predict various target toxicities using molecular descriptors (quantum chemicals, topologicals and others). The main problem I found was the selection of a good subset of variables for regression methods (in particular for the maximization of the prediction capability of the model). I know the application of GA, matched with regression algorithms (such as PLS or PCR). Is there any commercial (or free it would be better) software able to perform a GA optimization of the R2 crossvalidated of a regression model ? Thank you in advance Good bye From chemistry-request@www.ccl.net Thu Jan 14 08:40:17 1999 Received: from smtpsrv1.isis.unc.edu (smtpsrv1.isis.unc.edu [152.2.1.138]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA25307 Thu, 14 Jan 1999 08:40:16 -0500 (EST) Received: from login4.isis.unc.edu (root@login4.isis.unc.edu [152.2.25.134]) by smtpsrv1.isis.unc.edu (8.9.1/8.9.1) with ESMTP id IAA13752; Thu, 14 Jan 1999 08:39:39 -0500 (EST) Received: by email.unc.edu id <14490-72918>; Thu, 14 Jan 1999 08:39:39 -0500 Date: Thu, 14 Jan 1999 08:39:38 -0500 (EST) Sender: Ganesh Ethiraj From: Ganesh Ethiraj X-Sender: viggan@login4.isis.unc.edu To: pelagatti cc: chemistry@www.ccl.net Subject: Re: CCL:variable selection In-Reply-To: <199901141150.GAA24655@www.ccl.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Pelagatti, Here at UNC- Chapel Hill we have programs which combine GA with PLS. But these are not user friendly programs. SO if you can send us the data in form of molucule name and the its set of descriptors for all molecule with the activity values or toxicity values then we would be in a position to do the calculation for you and send back the data. With Regards Ganesh (for Prof. Alexander Tropsha) On Thu, 14 Jan 1999, pelagatti wrote: > Hi all, > I'm working on QSAR in order to predict various target toxicities using > molecular descriptors (quantum chemicals, topologicals and others). The > main problem I found was the selection of a good subset of variables for > regression methods (in particular for the maximization of the prediction > capability of the model). > I know the application of GA, matched with regression algorithms (such as > PLS or PCR). > Is there any commercial (or free it would be better) software able to > perform a GA optimization of the R2 crossvalidated of a regression model ? > > Thank you in advance > Good bye > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: pelagatti@irfmn.mnegri.it > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Thu Jan 14 11:29:16 1999 Received: from mail2.uts.ohio-state.edu (mail2.uts.ohio-state.edu [128.146.214.31]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA26749 Thu, 14 Jan 1999 11:29:15 -0500 (EST) Received: from fad (rswenson.biosci.ohio-state.edu [140.254.52.20]) by mail2.uts.ohio-state.edu (8.9.1a/8.9.1) with SMTP id LAA25188 for ; Thu, 14 Jan 1999 11:29:14 -0500 (EST) Message-Id: <199901141629.LAA25188@mail2.uts.ohio-state.edu> X-Sender: rswenson@postbox.acs.ohio-state.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 Date: Thu, 14 Jan 1999 11:26:33 -0800 To: chemistry@www.ccl.net From: Dick Swenson Subject: Gaussian Deconvolution Software Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Greetings, I would appreciate any information about PC software (commercial, freeware, shareware, etc.) that will deconvolute fairly complex uv/visible and circular dichroism spectra into overlapping (poorly resolved) component gaussian peaks. I know this should be fairly simple to do, but I don't want to spend the time "re-inventing the wheel". Thank you, Richard Swenson Biochemistry The Ohio State University From chemistry-request@www.ccl.net Thu Jan 14 11:54:24 1999 Received: from gatekeeper.tripos.com (gatekeeper.tripos.com [38.154.18.254]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA26969 Thu, 14 Jan 1999 11:54:23 -0500 (EST) Received: (from uucp@localhost) by tripos.com (SMI-8.6) id KAA11045 for <@firewall.tripos.com:chemistry@www.ccl.net>; Thu, 14 Jan 1999 10:52:38 -0600 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (4.1) id xma010963; Thu, 14 Jan 99 10:51:33 -0600 Received: from tripos.com (atlas [192.160.145.194]) by tripos.com (980919.SGI.STAND) via ESMTP id KAA83044 for ; Thu, 14 Jan 1999 10:51:33 -0600 (CST) Message-ID: <369E20DD.2C12FB61@tripos.com> Date: Thu, 14 Jan 1999 10:52:46 -0600 From: Stephan Reiling Reply-To: sreiling@tripos.com Organization: Tripos, Inc. X-Mailer: Mozilla 4.5 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Open-source Java3D molecule viewer available Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Everybody interested in java 3D programming is invited to download an open-source molecule viewer written in java using the Java3D extensions to the jdk1.2. A zip or tar.gz file including java classes, source code and a couple of example molecules can be downloaded at ftp://ftp.tripos.com/pub/java3d/ Please read the README file that comes with the distribution. If you have questions or need technical support: Do NOT call Tripos customer support. Please send any questions or feedback by email only to java3d@tripos.com S. -- =============================================== Dr. Stephan Reiling - sreiling@tripos.com =============================================== From chemistry-request@www.ccl.net Thu Jan 14 12:12:37 1999 Received: from ntsvexch.albmolecular.com (mail.albmolecular.com [205.247.153.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA27231 Thu, 14 Jan 1999 12:12:35 -0500 (EST) Received: by Ntsvexch with Internet Mail Service (5.0.1457.3) id ; Thu, 14 Jan 1999 12:14:56 -0500 Message-ID: <80F79FF3ECD6D1119D9000805FCC602A309BCD@Ntsvexch> From: "Andruski, Stephen W." To: "'CCL'" Subject: Re: G:Gaussian Deconvolution Software Date: Thu, 14 Jan 1999 12:14:55 -0500 X-Priority: 3 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1457.3) Content-Type: text/plain Richard Swenson asked: >>I would appreciate any information about PC software (commercial, freeware, >>shareware, etc.) that will deconvolute fairly complex uv/visible and >>circular dichroism spectra into overlapping (poorly resolved) component >>gaussian peaks. I know this should be fairly simple to do, but I don't >>want to spend the time "re-inventing the wheel". There are probably other programs, but a commercial program that I know will do this is a program called "Origin" from Microcal, Inc. It is basically a plotting program, but has very sophisticated curve fitting and data manipulation features. Steve Andruski > *********************************** > Dr. Stephen W. Andruski > Senior Research Chemist II > Albany Molecular Research, Inc. > 21 Corporate Circle > Albany, New York 12203 USA > Tel. (518) 464-0279, Ext. 3303 > Fax (518) 464-0289 > http://www.albmolecular.com > E-mail: stephena@albmolecular.com > ************************************ > > From chemistry-request@www.ccl.net Tue Jan 12 07:04:01 1999 Received: from swan2.uspnet.usp.br (swan2.uspnet.usp.br [143.107.253.69]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA05056 Tue, 12 Jan 1999 07:03:56 -0500 (EST) Received: from ligquim ([143.107.194.89]) by swan2.uspnet.usp.br (8.9.1a/8.9.1) with SMTP id KAA02754 for ; Tue, 12 Jan 1999 10:02:08 -0200 (EDT) Message-ID: <001401be3e23$5d3b56e0$0100005a@ligquim.ffclrp.usp.br> From: "Sergio Emanuel Galembeck" To: "CCL mail list" Subject: NBO convergence problems Date: Tue, 12 Jan 1999 10:01:50 -0200 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 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Content-Transfer-Encoding: 7bit Dear Netters, I am trying to determine the stability of a resonance structure of an aromatic compound by using NBO method in G94. When I delete some (or all) nonbonded orbitals (BD*) Fock matrix elements, the SCF calculation does not converge. Any sugestions to obtain the convergence. Thank you very much, Sergio Galembeck From chemistry-request@www.ccl.net Tue Jan 12 11:18:56 1999 Received: from pp2.shef.ac.uk (pp2.shef.ac.uk [143.167.1.32]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA08276 Tue, 12 Jan 1999 11:18:53 -0500 (EST) Received: from [143.167.103.254] (helo=ramsley.shef.ac.uk) by pp2.shef.ac.uk with esmtp (Exim 2.02 #5) id 1006Wr-0000Zs-00 for CHEMISTRY@www.ccl.net; Tue, 12 Jan 1999 16:18:53 +0000 Received: from RAMSLEY/MAILQUEUE by ramsley.shef.ac.uk (Mercury 1.44); 12 Jan 99 16:18:55 +0000 Received: from MAILQUEUE by RAMSLEY (Mercury 1.43); 12 Jan 99 16:18:48 +0000 From: "Nick Rhodes" To: "CHEMISTRY@www.ccl.net" Date: Tue, 12 Jan 1999 16:18:45 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:ANSI C++ question? X-Confirm-Reading-To: "Nick Rhodes" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) Message-ID: <9633F22FDA@ramsley.shef.ac.uk> ------- Forwarded Message Follows ------- From: Self To: Fenglou Mao Subject: Re: CCL:ANSI C++ question? Date: Tue, 12 Jan 1999 16:17:16 +0000 > I am wondering if there is a ANSI C++ standard, and if have one, > where I can find an introduction about it. And how about STL(standard > template library) defined in ANSI C++, and how to find some introduction > about it? Apparently there is - or at least an advanced draft. From a message on alt.comp.lang.learn.c-c++ 22: Where can I obtain a copy of the standards for C and C++? You cannot obtain copies of the standards for free. This is because the standards organisations earn a large part of their revenue from selling printed copies. The C FAQ tells you how you can obtain copies of the C standard. You could also buy "The Annotated ANSI C Standard", by the afore-mentioned Herbert Schildt (question 13). Make sure that you ignore the annotations completely, however. The C++ standard can be obtained online directly from the ANSI Electronic Standards store . After registering yourself for free, you can download the document in Adobe PDF format on payment of $18.00 (US) by credit card. http://webstore.ansi.org/ansidocstore/default.asp The standards documents can be daunting at first sight; meant as they are to be as formal and precise as possible. They are NOT suitable for learning from, but are intended rather to be used as the ultimate authority to check with on any language issue. Also, check the comp.std.c++ FAQ. http://reality.sgi.com/austern_mti/std-c++/faq.html The whole message is at: http://www.raos.demon.co.uk/acllc-c++/faq.html You might also want to look at: http://www.cis.nctu.edu.tw/c++/C++FAQ-English/ Nick ***************************************************************** Nick Rhodes, Chemical Information Systems Research Group, Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, South Yorkshire, S1 4DP, United Kingdom. From chemistry-request@www.ccl.net Tue Jan 12 12:21:37 1999 Received: from mail.uni-muenster.de (MAIL.UNI-MUENSTER.DE [128.176.188.76]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA08973 Tue, 12 Jan 1999 12:21:34 -0500 (EST) From: cml@uni-muenster.de Received: from fiasko (RAS21-195.UNI-MUENSTER.DE [128.176.234.196]) by mail.uni-muenster.de (8.8.7/8.8.7) with SMTP id SAA18616 for ; Tue, 12 Jan 1999 18:21:31 +0100 Message-Id: <199901121721.SAA18616@mail.uni-muenster.de> To: CHEMISTRY@www.ccl.net Date: Tue, 12 Jan 1999 18:19:10 +0100 Subject: mopac/fortran on different platforms Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01b) Dear list members, I have been working with Mopac93 for quiet a long time and have obeserved the following problem on several occasions: Depending on the platform on which it has been compiled, different results are obtained when an optimization runs into numerical difficulties. I have compared the compiled programs which have been generated on the following systems: RS/6000 (AIX,xlf) - PentiumII (Linux,g77) - AMD K6/2 (Linux,g77) In those cases, where the geometry optimization (EF) runs straight into the energetic minimum, all three versions give nearly the same energy and geometry. In cases where the optimization demands a large number of steps, or when transition states are searched, the three versions tend to behave much more diverse. To give an example, in one case (TS with LET DDMIN=0.00) the two Linux binaries give an optimized geometry while the AIX version stops with a geometry 10 kcal lower in energy and repeating the warning "NUMERICAL PROBLEMS..". In another case (reaction path with three points for one dihedral angle) the AIX version ends without complaint while the Linux versions give the error message: CARTESIAN COORDINATES READ IN, AND CALCULATION TO BE RUN IN INTERNAL COORDINATES, BUT NOT ALL COORDINATES MARKED FOR OPTIMISATION although the input geometry IS a z-matrix in INTERNAL coordinates with some parameters marked to be held constant. This can only be overcome by adding XYZ to the input line, but then the two Linux version behave different: On the AMD K6/2, the calculation stops after 500 cycles without finding a minimum, on the PentiumII it works, but gives energies that differ from the AIX-results. This of course might be the result of the use of cartesian coordinates for optimization. To conclude this story, I would like to ask the following questions: 1) Has somebody of you already observed a similar behaviour of MOPAC- versions (or any other program) that have been ported to different plat- forms, and (if so) 2) is this due to the different CPU architectures or to the use of different compilers ? 3) What might be the problem with the internal coordinates that are not recognized as an internal z-matrix? Is this connected with the format in which the z-matrix is read in ? I am looking forward to helpful comments, sincerely Christian Mueck-Lichtenfeld ------------------------------------------------------------ Dr. Christian Mck-Lichtenfeld Organisch-Chemisches Institut Westf„lische Wilhelms-Universit„t Corrensstraáe 40 cml@uni-muenster.de D-48149 Mnster (Germany) phone +49 251 83-33239 ------------------------------------------------------------ From chemistry-request@www.ccl.net Tue Jan 12 22:17:22 1999 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id WAA13749 Tue, 12 Jan 1999 22:17:19 -0500 (EST) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA15601; Wed, 13 Jan 99 11:15:54 -0800 Date: Wed, 13 Jan 1999 11:15:54 -0800 (PST) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: Summary:The new C++ standard and Standard Template Library(STL) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I have asked a question about the new C++ standard and Standard Template Library(STL) yesterday. I got many replies. Below is something useful: 1. The new ANSI/ISO C++ standard is not released, but a draft version has existed, you can get the online document from: http://www.maths.warwick.ac.uk/cpp/pub/wp/html/cd2/ ftp://research.att.com/dist/c++std/WP/CD2/ The file "body.pdf" is most important, but "content.pdf", "index.pdf", are very useful, "coversheet.pdf" and "forward.pdf" are both one page announcement. I heard that we can get a paper copy by sending a request to Standards Secretariat CBEMA 311 First St NW, Suite 500 Washington, DC 20001 Ask for the latest version of `Working Paper for Draft Proposed American National Standard for Information Systems -- Programming Language C++'. I do not know if they need money, and how much it will cost. 2. In the C++ standard above, there was a Standard library, the "Standard Template Library(STL)" is a part of the "Standard library", but I think the STL is much useful for Computational Chemists. There is a good collection of links in yahoo, Follow the link: Yahoo Computers_and_Internet Programming_Languages C_and_C++ Class_Libraries Standard_Template_Library Perhaps the best website is in SGI: http://www.sgi.com/Technology/STL/ Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725 From chemistry-request@www.ccl.net Wed Jan 13 11:30:51 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA18991 Wed, 13 Jan 1999 11:30:51 -0500 (EST) Received: from cygnus.ci.uc.pt (cygnus.ci.uc.pt [193.136.200.36]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id LAA27901; Wed, 13 Jan 1999 11:30:21 -0500 (EST) Received: from ganymede (quited.uc.pt [192.84.13.61]) by cygnus.ci.uc.pt (8.9.0/8.9.0) with SMTP id QAA17942; Wed, 13 Jan 1999 16:35:24 GMT Message-ID: <369CCB1C.4F7B@gemini.ci.uc.pt> Date: Wed, 13 Jan 1999 16:34:36 +0000 From: Rui Fausto Reply-To: rfausto@gemini.ci.uc.pt Organization: University of Coimbra - Department of Chemistry X-Mailer: Mozilla 3.0Gold (WinNT; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: EUCMOS XXV Conference announcement Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Status: RO Content-Length: 2051 WELCOME TO EUCMOS XXV Dear Colleagues, By decision of the International Committee, the XXV European Congress on Molecular Spectroscopy (EUCMOS XXV) will be held in Coimbra, Portugal. It is my great pleasure to extend an invitation to all individuals involved in Molecular Spectroscopy or its applications to participate in this congress, which will be held at the School for Sciences and Technology (Faculdade de Ciências e Tecnologia - FCTUC) of the University of Coimbra, from August 27th to September the 1st, 2000. EUCMOS XXV is an excellent opportunity for those involved in all branches of Molecular Spectroscopy to present their research work to the international scientific community and discuss it with the most prestigious scientists in this field of Science. All molecular spectroscopic methods or techniques, as well as supporting theoretical or computational methods, will be discussed in the conference. The EUCMOS XXV Scientific Programme will comprise five days of oral presentations (invited and contributing lectures) and posters. Besides, an exhibition of instruments, accessories, software and scientific books will also be held during the conference. Contributions will be published in a special volume of the Journal of Molecular Structure. The registration fee and accommodation costs will be kept as low as possible to encourage younger scientists and PhD Students to attend EUCMOS XXV. Please note that very recently the EUCMOS XXV Official WEB page, containing almost all relevant information we can provide at this time on this conference, has become available in the INTERNET. The address of this Web site is: http://qui.uc.pt/~rfausto/eucmos_xxv I would appreciate very much if you could forward this information to those scientists that may be interested to take part in this meeting. We look forward to seeing you in Coimbra in August/September 2000. Sincerely, Prof. Rui Fausto Chairman of EUCMOS XXV From chemistry-request@www.ccl.net Wed Jan 13 11:42:38 1999 Received: from dfw-ix8.ix.netcom.com (dfw-ix8.ix.netcom.com [206.214.98.8]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA19191 Wed, 13 Jan 1999 11:42:37 -0500 (EST) Received: (from smap@localhost) by dfw-ix8.ix.netcom.com (8.8.4/8.8.4) id KAA28370 for ; Wed, 13 Jan 1999 10:42:04 -0600 (CST) Received: from bst-ma2-18.ix.netcom.com(205.186.73.82) by dfw-ix8.ix.netcom.com via smap (V1.3) id rma028258; Wed Jan 13 10:41:22 1999 Received: by localhost with Microsoft MAPI; Wed, 13 Jan 1999 11:44:49 -0500 Message-ID: <01BE3EEA.1FF26040.kmtakita@knowledgefoundation.com> From: Kim Takita To: "'Computational Chemistry List (CCL)'" Cc: "'Linda McLaughlin'" Subject: materials informatics Date: Wed, 13 Jan 1999 11:44:41 -0500 X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 Encoding: 23 TEXT, 52 UUENCODE X-MS-Attachment: WINMAIL.DAT 0 00-00-1980 00:00 We are organizing a meeting focusing on informatics specifically for materials and chemicals (non-pharmaceutical). Our hope is that this meeting could help spur initiatives similar to Bioinformatics activities. We are finding quite a bit on bioinformatics, but having difficulty finding companies with a focus on materials. Topics we are interested in include both technological, as well as business issues associated with integration, management and sharing of information/databases. Are any of you aware of individuals or organizations we might speak to? Any help would be greatly appreciated. ------------------------------------------------------------------------ ---------- Kim Takita Vice President The Knowledge Foundation, Inc. 101 Merrimac Street Boston, MA 02114 Phone: 617-367-7979 ext. 202 Fax: 617-367-7912 E-Mail: kmtakita@knowledgefoundation.com http://www.knowledgefoundation.com From chemistry-request@www.ccl.net Wed Jan 13 12:02:21 1999 Received: from majuelo.sdi.uam.es (majuelo.sdi.uam.es [150.244.9.25]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA20056 Wed, 13 Jan 1999 12:02:14 -0500 (EST) Received: from roble.sdi.uam.es (roble.sdi.uam.es [150.244.9.71]) by majuelo.sdi.uam.es (8.8.5/8.8.5) with SMTP id SAA02959 for ; Wed, 13 Jan 1999 18:01:39 +0100 (MET) Received: from brihuega ([150.244.37.59]) by chopo.sdi.uam.es with SMTP for chemistry@www.ccl.net; Wed, 13 Jan 1999 18:01:39 +0100 Message-Id: <1.5.4.16.19990113165705.0847c620@bosque.sdi.uam.es> X-Sender: depaz@bosque.sdi.uam.es X-Mailer: Windows Eudora Light Version 1.5.4 (16) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 13 Jan 1999 17:57:05 +0100 To: chemistry@www.ccl.net From: Dr Jose Luis Garcia de Paz Subject: final: Checkpoint of G94 and G98 Hi all, Sorry for the delay in sending the answer to the problem I asked. Thank you all and, specially, to Bill Laidig. I can circunvent the problem using a simple line editor and removing the lines Bill called "Oniom records". The first line to be removed in the G98 formatted checkpoint file is labeled "Atom types". The last line to be removed is the previous one to the line labelled "Shell type". Regards, Jose _____________ Dr. Jose Luis Garcia de Paz |_ / Departamento de Quimica Fisica | | Facultad de Ciencias, C-XIV-602 | 0 / Universidad Autonoma de Madrid < | Telephon: +34-91-397.4957 or 4263 Ctra de Colmenar Km. 15 |_ ___/ Fax: +34-91-397.4512 E-28049 Madrid (SPAIN) \/ E-mail: alt E-mail: http://www.uam.es/qfa/depaz.html http://www.adi.uam.es/~depaz