From chemistry-request@server.ccl.net Thu Jan 17 03:00:19 2002 Received: from lancelot.imb-jena.de ([192.124.248.76]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0H80II06633 for ; Thu, 17 Jan 2002 03:00:18 -0500 Received: (from pineda@localhost) by lancelot.imb-jena.de (SGI-8.9.3/8.8.8) id JAA29794; Thu, 17 Jan 2002 09:00:00 +0100 (CET) From: pineda@imb-jena.de (Felipe Pineda) Message-Id: <10201170900.ZM29807@lancelot.imb-jena.de> Date: Thu, 17 Jan 2002 09:00:00 +0000 In-Reply-To: femtohertz@netscape.net (abcdefg hijklm) "CCL:Propylene glycol" (Jan 14, 7:26am) References: <07AC40FF.0198307D.0EDDF854@netscape.net> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: femtohertz@netscape.net (abcdefg hijklm), CHEMISTRY@ccl.net Subject: Re: CCL:Propylene glycol Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi The TCG! tried a search in http://chemfinder.cambridgesoft.com/? i found a lot of links there (using "Propylene glycol" as query) you may like to check out. hope it helps felipe On Jan 14, 7:26am, abcdefg hijklm wrote: > Subject: CCL:Propylene glycol > > Dear all, > > I would like to get the value of the free energy of aq. solvation for the following compound : > > *********************************** > Propylene glycol (1,2-propane diol) > *********************************** > > I tried searching some experimental journals, but couldn't locate the numerical value (in kJ/mol) anywhere. > > Thanks in advance, > The TCG. > > > -- > > > > > __________________________________________________________________ > Your favorite stores, helpful shopping tools and great gift ideas. Experience the convenience of buying online with Shop@Netscape! http://shopnow.netscape.com/ > > Get your own FREE, personal Netscape Mail account today at http://webmail.netscape.com/ > > > > -= 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 > > > > >-- End of excerpt from abcdefg hijklm -- Dr. Luis Felipe Pineda De Castro EnTec GmbH Structural Bioinformatics and Drug Design Adolf-Reichwein-Str. 20 Phone: +49-3641-65-8430 D-07745 Jena, Fax: +49-3641-65-8436 GERMANY e-Mail: pineda@imb-jena.de web : http://www.entec-jena.de From chemistry-request@server.ccl.net Thu Jan 17 03:12:11 2002 Received: from lancelot.imb-jena.de ([192.124.248.76]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0H8CAI06845 for ; Thu, 17 Jan 2002 03:12:10 -0500 Received: (from pineda@localhost) by lancelot.imb-jena.de (SGI-8.9.3/8.8.8) id JAA29882; Thu, 17 Jan 2002 09:11:57 +0100 (CET) From: pineda@imb-jena.de (Felipe Pineda) Message-Id: <10201170911.ZM29851@lancelot.imb-jena.de> Date: Thu, 17 Jan 2002 09:11:57 +0000 In-Reply-To: Francois Sampieri "CCL:Not really a summary "Free softw. for pot. energy calc."" (Jan 15, 4:02pm) References: X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: Francois Sampieri , CHEMISTRY@ccl.net Subject: Re: CCL:Not really a summary "Free softw. for pot. energy calc." Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Francois: if you have already an insightII license, including discover, you should be able to do that. some scripting could be necessary but feasible. hope it helps & best regards. felipe -- Dr. Luis Felipe Pineda De Castro EnTec GmbH Structural Bioinformatics and Drug Design Adolf-Reichwein-Str. 20 Phone: +49-3641-65-8430 D-07745 Jena, Fax: +49-3641-65-8436 GERMANY e-Mail: pineda@imb-jena.de web : http://www.entec-jena.de From chemistry-request@server.ccl.net Thu Jan 17 03:21:01 2002 Received: from lancelot.imb-jena.de ([192.124.248.76]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0H8L0I07065 for ; Thu, 17 Jan 2002 03:21:01 -0500 Received: (from pineda@localhost) by lancelot.imb-jena.de (SGI-8.9.3/8.8.8) id JAA29894; Thu, 17 Jan 2002 09:20:45 +0100 (CET) From: pineda@imb-jena.de (Felipe Pineda) Message-Id: <10201170920.ZM29027@lancelot.imb-jena.de> Date: Thu, 17 Jan 2002 09:20:45 +0000 In-Reply-To: "Danilo Gonzalez" "CCL:SASA program" (Jan 15, 2:07pm) References: <000001c19de7$2d547340$ba33aa9e@usach.cl> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: "Danilo Gonzalez" , Subject: Re: CCL:SASA program Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi Danilo! try Michel F. SANNER's MSMS: Sanner, M.F., Spehner, J.-C., and Olson, A.J. (1996) Reduced surface: an efficient way to compute molecular surfaces. Biopolymers, Vol. 38., (3), 305-320. you can get @ http://www.scripps.edu/sanner. hope it helps & best regards felipe -- Dr. Luis Felipe Pineda De Castro EnTec GmbH Structural Bioinformatics and Drug Design Adolf-Reichwein-Str. 20 Phone: +49-3641-65-8430 D-07745 Jena, Fax: +49-3641-65-8436 GERMANY e-Mail: pineda@imb-jena.de web : http://www.entec-jena.de From chemistry-request@server.ccl.net Thu Jan 17 00:35:12 2002 Received: from mtiwmhc26.worldnet.att.net ([204.127.131.51]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0H5ZCI04900 for ; Thu, 17 Jan 2002 00:35:12 -0500 Received: from daveg.cachesoftware.com ([12.81.215.204]) by mtiwmhc26.worldnet.att.net (InterMail vM.4.01.03.27 201-229-121-127-20010626) with ESMTP id <20020117053455.JSRN13869.mtiwmhc26.worldnet.att.net@daveg.cachesoftware.com>; Thu, 17 Jan 2002 05:34:55 +0000 Message-Id: <5.1.0.14.0.20020116213213.02967010@pop3.norton.antivirus> X-Sender: (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Wed, 16 Jan 2002 21:38:13 -0800 To: "WANG, YIXUAN " From: David Gallagher Subject: Re: CCL:software for IR plots Cc: "'chemistry@ccl.net'" In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed "CAChe" automatically plots IR spectra from semiempirical (MOPAC) and Density Functional (DGAUSS) calculations. The peak widths (i.e. resolution) are user definable. You can get a free evaluation copy from www.cachesoftware.com. David Gallagher At 03:58 PM 1/16/2002 -0500, WANG, YIXUAN wrote: >Dear All, > > Based on the QC frequency analysis results, I am thinking to make plots >of IR intensity against >frequency, like experimental curves rather than scatted lines of Guassview. >Dose anybody know such >kind of programs? Thanks. > >------------------ >Yixuan Wang >Department of Chemical Engineering >University of South Carolina, SC 29208 > > > >-= 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 Thu Jan 17 04:17:12 2002 Received: from web14905.mail.yahoo.com ([216.136.225.57]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0H9HCI08154 for ; Thu, 17 Jan 2002 04:17:12 -0500 Message-ID: <20020117091700.88673.qmail@web14905.mail.yahoo.com> Received: from [195.87.183.32] by web14905.mail.yahoo.com via HTTP; Thu, 17 Jan 2002 01:17:00 PST Date: Thu, 17 Jan 2002 01:17:00 -0800 (PST) From: Alimet Ozen Subject: geometry comparison from MM and MOPAC output for 600 compounds To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL members, This is a question asked to me by a non-computational fellow but unfortunately my answer was not adequate to solve her problem: "Do you know any kind of software/method to compare 3D-compounds geometry calculated by Molecular mechanics and MOPAC?" She says these 3-D compounds are 661 antibacterials actually but no experimental data are available. Thanks in advance.. Sincerely yours Alimet S. Ozen ===== "The major difference between a thing that might go wrong and a thing that cannot possibly go wrong is that when a thing that cannot possibly go wrong goes wrong it usually turns out to be impossible to get at or repair." -- One of the laws of computers and programming revealed ozensem@boun.edu.tr http://www.geocities.com/alchemistrial http://www.geocities.com/alimet __________________________________________________ Do You Yahoo!? Send FREE video emails in Yahoo! Mail! http://promo.yahoo.com/videomail/ From chemistry-request@server.ccl.net Thu Jan 17 04:43:44 2002 Received: from r220-1.rz.RWTH-Aachen.DE ([134.130.3.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0H9hhI08720 for ; Thu, 17 Jan 2002 04:43:44 -0500 Received: from r220-1.rz.RWTH-Aachen.DE (relay2.RWTH-Aachen.DE [134.130.3.1]) by r220-1.rz.RWTH-Aachen.DE (8.10.1/8.11.3-2) with ESMTP id g0H9hUq18878 for ; Thu, 17 Jan 2002 10:43:30 +0100 (MET) Received: from ac.rwth-aachen.de (IDENT:krzys@pae102.ac.RWTH-Aachen.DE [134.130.100.102]) by r220-1.rz.RWTH-Aachen.DE (8.10.1/8.11.3/6) with ESMTP id g0H9hTv18867 for ; Thu, 17 Jan 2002 10:43:29 +0100 (MET) Sender: krzys@r220-1.rz.RWTH-Aachen.DE Message-ID: <3C46AD37.6D24119A@ac.rwth-aachen.de> Date: Thu, 17 Jan 2002 11:53:43 +0100 From: Krzysztof Radacki X-Mailer: Mozilla 4.75 [en] (X11; U; Linux 2.2.14-5.0 i586) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: hardware problem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL'ers I hope that someone would give my advise. We've bought two computers (each with Tyan S2462 mainboard, 2 Athalons MP and 2GB Memmory) to use them with QM-software. The aim is gaussian/linda and dalton/mpi - both at 4 processors. After instalation of RedHat7.2 and configuring both computers in private sub-net I wanted first to test them just with "normal" parallel verison of gaussian (SMP on one board). For this purpose I've choosen freq-job at DFT, small boron cluster (B4H8). The gaussian binaries I've used was the old one compiled for PII (-tp p6). After maybe 1 min computer has produced some beeps (sounds similary to POST code 1-long 6-short). Untill this moment everything was fine. After short time it has produces 2nd beep-string and ... hanged. In the POST-codes description I found on the web-page of Phoenix (BIOS manufacturer) is mentioned nothing about 1-6 code. > From other side - single processor job was a little more stable. The 1st beep came later, 2nd at all (maybe to short calculation) and job was finished with "normal termination" The memtest86 has found no errors in memmory. The processors were not overheated (ca. 46-52 C). IF someone has some expirece with this MB I would be glad to hear about it (setting of BIOS, linux ect.) Any advise would be wellcomed. MfG K.Radacki From chemistry-request@server.ccl.net Thu Jan 17 07:51:45 2002 Received: from ns2.tudelft.nl ([130.161.180.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HCpjI11881 for ; Thu, 17 Jan 2002 07:51:45 -0500 Received: from listserv.tudelft.nl (listserv.tudelft.nl [130.161.180.33]) by mailhost1.tudelft.nl (PMDF V6.0-025 #37171) with ESMTP id <0GQ3000722DWWJ@mailhost1.tudelft.nl> for chemistry@ccl.net; Thu, 17 Jan 2002 13:51:32 +0100 (MET) Received: from stm-ltc2.dct.tudelft.nl (stm-ltc2.dct.tudelft.nl [130.161.196.198]) by listserv.tudelft.nl (8.10.2+Sun/8.10.2) with ESMTP id g0HCpVf15494 for ; Thu, 17 Jan 2002 13:51:31 +0100 (MET) Received: from STM-LTC2/SpoolDir by stm-ltc2.dct.tudelft.nl (Mercury 1.47) ; Thu, 17 Jan 2002 13:51:32 +0000 (MET-1MEST) Received: from SpoolDir by STM-LTC2 (Mercury 1.47); Thu, 17 Jan 2002 13:51:28 +0000 (MET-1MEST) Date: Thu, 17 Jan 2002 13:51:22 +0100 From: Martijn Zwijnenburg Subject: aim2000/charges To: chemistry@ccl.net Message-id: <3C46D6D7.15533.D2F83C@localhost> MIME-version: 1.0 X-Mailer: Pegasus Mail for Win32 (v3.12c) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Priority: normal Hi, We use the AIM2000 package to obtain values for the ioncities of atoms in molcules via the Bader method. The AIM2000 packages however does not give immediately numbers for the ioncity but rather the integrated electron density of an atom (Rho). Are we correct to suppose that the charge of an atom is: Za-RhoA, in which Za is the atomnumber of atom A. cheers Martijn Zwijnenburg ------------------------------------------------------------------------- Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis Delft University of Technology Julianalaan 136 2628 BL Delft The Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail: M.A.Zwijnenburg@tnw.tudelft.nl web page: http://come.to/tock From chemistry-request@server.ccl.net Thu Jan 17 07:54:24 2002 Received: from mail1.rrz.Uni-Koeln.DE ([134.95.100.208]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HCsNI11994 for ; Thu, 17 Jan 2002 07:54:23 -0500 Received: from campfire.rrz.Uni-Koeln.DE (IDENT:39358@campfire.rrz.Uni-Koeln.DE [134.95.19.27]) by mail1.rrz.Uni-Koeln.DE (8.9.3/8.9.3) with ESMTP id NAA11902 for ; Thu, 17 Jan 2002 13:55:51 +0100 (MET) Received: (from a0580@localhost) by campfire.rrz.Uni-Koeln.DE (8.9.1a/8.9.1) id NAA14439 for chemistry@ccl.net; Thu, 17 Jan 2002 13:54:09 +0100 (MET) Resent-Message-Id: <200201171254.NAA14439@campfire.rrz.Uni-Koeln.DE> Date: Thu, 17 Jan 2002 13:53:25 +0100 From: Lars Packschies To: "WANG, YIXUAN " Subject: Re: CCL:software for IR plots Message-ID: <20020117125324.GA29450@campfire.rrz.Uni-Koeln.DE> References: Mime-Version: 1.0 Content-Type: multipart/signed; micalg=pgp-sha1; protocol="application/pgp-signature"; boundary="1yeeQ81UyVL57Vl7" Content-Disposition: inline In-Reply-To: User-Agent: Mutt/1.3.25i Resent-From: L.Packschies@rrz.Uni-Koeln.de Resent-Date: Thu, 17 Jan 2002 13:54:09 +0100 Resent-To: chemistry@ccl.net --1yeeQ81UyVL57Vl7 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Content-Transfer-Encoding: quoted-printable * WANG, YIXUAN [020116 23:28]: >=20 > Dear All, >=20 > Based on the QC frequency analysis results, I am thinking to make plo= ts > of IR intensity against > frequency, like experimental curves rather than scatted lines of Guassvie= w. > Dose anybody know such > kind of programs? Thanks. Dear Yixuan Wang, There's a small C-routine called synspec (synthetic spectrum, by Karl K. Irikura), that simulates realistic spectra spectra from freq/intensity data using either gaussian or lorentz lineshapes. You find it in the ccl software repository. To extract spectral data from gaussian 98 log files, feel free to use a perl-script I wrote. Just a prototype but it works well. After you have finished the extraction of the data and simulation of the realistic spectrum, you can use any plotting software, even Excel ;) I put together a website (still in german, english page will be available soon), there are download instructions as well. http://www.uni-koeln.de/themen/Chemie/software/g98ff/ Please let me know if you can use these things or if there is other (free) software available. Good luck, Lars --=20 ,H + Dr. Lars Packschies ZAIK/RRZK, Robert-Koch-Str.10 + H H O | Chemistry Dpt. Support D-50931 Cologne | `O-H. | ,' `H | Comp.Dpt., Univ. of Cologne Phn (+49)221-478-7022 | `O-H + Packschies@rrz.uni-koeln.de Fax (+49)221-478-5568 + --1yeeQ81UyVL57Vl7 Content-Type: application/pgp-signature Content-Disposition: inline -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.6 (SunOS) Comment: For info see http://www.gnupg.org iD8DBQE8RslDkRMt176/QQkRApYKAKDXnp/Ws9zRhbg5lg3gMRVnhB3r9gCgtxM8 RtSKGuEucwCwDKVfB+UgqYU= =z433 -----END PGP SIGNATURE----- --1yeeQ81UyVL57Vl7-- From chemistry-request@server.ccl.net Thu Jan 17 07:29:19 2002 Received: from mail-nord.nord.univ-mrs.fr ([194.214.97.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HCTHI11545 for ; Thu, 17 Jan 2002 07:29:17 -0500 Received: from [194.214.91.105] ([194.214.91.105]) by mail-nord.nord.univ-mrs.fr (8.9.3/8.9.3) with ESMTP id NAA19423 for ; Thu, 17 Jan 2002 13:52:05 +0100 X-Sender: sampieri@mail-nord.nord.univ-mrs.fr Message-Id: In-Reply-To: <000001c19de7$2d547340$ba33aa9e@usach.cl> Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 17 Jan 2002 13:23:36 +0200 To: CHEMISTRY@ccl.net From: Francois Sampieri Subject: Re: CCL:SASA program Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g0HCTKI11548 Hi Danilo! I recently used SIMS, by Yury N. Vorobjev (Biophysical Journal,73:722-732; 1997); You can get the free source software at: http://femto.med.unc.edu/SIMS/ François Sampieri > > >Hi all! > > Somebody know a free program (with sources, if is possible) to >calculate the Surface Area Solvent Accessibility (SASA)? > >Thanks a lot for any help!, > >Danilo Gonzalez-Nilo >University of Santiago of Chile >Faculty of Chemistry and Biology >Casilla 40, Correo 33, >Santiago - Chile. From chemistry-request@server.ccl.net Thu Jan 17 05:56:11 2002 Received: from orionl0.ccf.auth.gr ([155.207.199.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HAu9I10133 for ; Thu, 17 Jan 2002 05:56:09 -0500 Received: from vanpc3 (vanpc3.chem.auth.gr [155.207.64.163]) by orionl0.ccf.auth.gr (8.11.6/8.11.4/8.11.4) with SMTP id g0HAtt418885 for ; Thu, 17 Jan 2002 12:55:55 +0200 (EET) Organization: Message-ID: <001001c19f45$78c8f440$a340cf9b@chem.auth.gr> From: "Aleka L." To: Subject: ROB3LYP with SCRF Date: Thu, 17 Jan 2002 12:55:25 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000D_01C19F56.3B915A70" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 X-Virus-Scanned: by mail.auth.gr, This is a multi-part message in MIME format. ------=_NextPart_000_000D_01C19F56.3B915A70 Content-Type: text/plain; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable Has anyone ever used the ROB3LYP level of theory with any of the SCRF = models (PCM,SCIPCM,etc.)? I'm using the G98W Rev.A11 code. What in that case the route section = should be? Thanking you in advance Alexandra Lithoxoidou PhD Candidate Aristotle University of Thessaloniki School of Chemistry Lab of Applied Quantum Chemistry P.O. Box 135 54-006 Thessaloniki, Greece e-mail: alithoxo@chem.auth.gr ------=_NextPart_000_000D_01C19F56.3B915A70 Content-Type: text/html; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable
Has anyone ever used the ROB3LYP level = of theory=20 with any of the SCRF models (PCM,SCIPCM,etc.)?
I'm using the G98W Rev.A11 = code. What in=20 that case the route section should be?
Thanking you in = advance
 
Alexandra Lithoxoidou
PhD Candidate
Aristotle University of=20 Thessaloniki
School of = Chemistry
Lab of Applied Quantum=20 Chemistry
P.O. Box 135
54-006 Thessaloniki,=20 Greece
e-mail: alithoxo@chem.auth.gr
------=_NextPart_000_000D_01C19F56.3B915A70-- From chemistry-request@server.ccl.net Thu Jan 17 08:13:06 2002 Received: from hermes.bmc.uu.se ([130.238.39.245]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HDD5I12568 for ; Thu, 17 Jan 2002 08:13:05 -0500 Received: from XRAY.bmc.uu.se ([130.238.37.10]) by hermes.bmc.uu.se (Post.Office MTA v3.5.3 release 223 ID# 0-62649U1500L1000S0V35) with ESMTP id se for ; Thu, 17 Jan 2002 14:12:42 +0100 Received: from werkman.bmc.uu.se (werkman.bmc.uu.se [130.238.37.169]) by XRAY.bmc.uu.se (8.11.6/8.8.7) with ESMTP id g0HDG5b07429 for ; Thu, 17 Jan 2002 14:16:05 +0100 Date: Thu, 17 Jan 2002 14:11:07 +0100 (CET) From: David van der Spoel X-X-Sender: To: Subject: Gaussian/Counterpoise Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, In g98 rel. a11 Gaussian have introduced a feature for computing the counterpoise correction to the energy. It is described in the release notes along with an example, a HF dimer. When I run the example (on Linux machine) I get strange oscillatory behaviour where the conformation fluctuates between the correct \ \ ___ conformation and a linear one: ___ ___ Furthermore, the SCF energy reported is sometimes the monomer energy and sometimes the dimer energy, although the Counterpoise corrected energy is decreasing monotonically. Without the Counterpoise correction the system converges as expected to the tilted conformation. I see similar oscillatory behaviour in calculations of other systems. Is this a Gaussian bug? Groeten, David. ________________________________________________________________________ Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry Husargatan 3, Box 576, 75123 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 spoel@xray.bmc.uu.se spoel@gromacs.org http://zorn.bmc.uu.se/~spoel ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@server.ccl.net Thu Jan 17 08:35:41 2002 Received: from Salicet.ucd.ie ([137.43.1.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HDZeI13303 for ; Thu, 17 Jan 2002 08:35:41 -0500 X-Confirm-reading-to: Laurence.Cuffe@ucd.ie X-PMrqc: 1 Received: from CONVERSION-DAEMON.Salicet.ucd.ie by Salicet.ucd.ie (PMDF V6.1 #40617) id <0GQ300O014EX4N@Salicet.ucd.ie> for chemistry@ccl.net; Thu, 17 Jan 2002 13:35:23 +0000 (GMT) Received: from elvira.ucd.ie ([137.43.24.26]) by Salicet.ucd.ie (PMDF V6.1 #40617) with ESMTP id <0GQ300B4I4EXLX@Salicet.ucd.ie>; Thu, 17 Jan 2002 13:35:21 +0000 (GMT) Date: Thu, 17 Jan 2002 13:35:21 +0000 From: Laurence Cuffe Subject: Re: CCL:software for IR plots In-reply-to: To: "WANG, YIXUAN " , "'chemistry@ccl.net'" Message-id: <3C46D319.27248.5F97E0@localhost> Organization: University College Dublin X-Mailer: Pegasus Mail for Win32 (v3.12c) Content-type: TEXT/PLAIN Priority: normal Date sent: Wed, 16 Jan 2002 15:58:23 -0500 From: "WANG, YIXUAN " Subject: CCL:software for IR plots To: "'chemistry@ccl.net'" > >Dear All, > > Based on the QC frequency analysis results, I am thinking to make plots >of IR intensity against >frequency, like experimental curves rather than scatted lines of Guassview. >Dose anybody know such >kind of programs? Thanks. I've done this use excel on a pc and the standard formula for a lorentzian curve. it looked ok. All the best Laurence Cuffe > >------------------ >Yixuan Wang >Department of Chemical Engineering >University of South Carolina, SC 29208 > > > >-= 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 Thu Jan 17 11:12:10 2002 Received: from so.sd.lionbioscience.com ([209.68.255.43]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HGC9I16549 for ; Thu, 17 Jan 2002 11:12:09 -0500 Received: from tempest.sd.lionbioscience.com (tempest.sd.lionbioscience.com [10.8.0.8]) by so.sd.lionbioscience.com (8.11.3/8.11.3) with ESMTP id g0HGBbu21391 for ; Thu, 17 Jan 2002 08:11:38 -0800 (PST) Received: by tempest.sd.lionbioscience.com with Internet Mail Service (5.5.2653.19) id ; Thu, 17 Jan 2002 08:11:10 -0800 Message-ID: From: Stephen Bowlus To: CHEMISTRY@ccl.net Subject: CCL:Propylene glycol Date: Thu, 17 Jan 2002 08:11:05 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" There is extant somewhere a wonderful compilation of thermodynamic data. I forget the title, and have for years referred to this as "NBS Circular 500" -- from the National Bureau of Standards, circa 1952 (early 50's, at any rate). We used this extensively for reference values in process development. I would try a good chemistry library or chemical engineering library. Or the equivalent data may be available from the NIST web site (see http://webbook.nist.gov) Cheers, Steve *************************************************************** Stephen B. Bowlus, Ph.D. Senior Computational Scientist LION bioscience, Inc. Stephen.Bowlus@lionbioscience.com 9880 Campus Point Dr. Phone: (858) 410-6542 San Diego, CA 92121 Fax: (858) 410-6665 *************************************************************** > On Jan 14, 7:26am, abcdefg hijklm wrote: > > Subject: CCL:Propylene glycol > > > > Dear all, > > > > I would like to get the value of the free energy of aq. > solvation for the > following compound : > > > > *********************************** > > Propylene glycol (1,2-propane diol) > > *********************************** > > > > I tried searching some experimental journals, but couldn't > locate the > numerical value (in kJ/mol) anywhere. > > > > Thanks in advance, > > The TCG. > > > > > > -- > From chemistry-request@server.ccl.net Thu Jan 17 12:20:55 2002 Received: from BRASS.metals.hope.edu ([198.110.98.36]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0HHKtI17947 for ; Thu, 17 Jan 2002 12:20:55 -0500 Received: from hope.edu ([198.110.98.17]) by BRASS.metals.hope.edu (NAVGW 2.5.1.13) with SMTP id M2002011712203931228 ; Thu, 17 Jan 2002 12:20:39 -0500 Received: from [132.249.68.162] (polik@hope.edu) by hope.edu; Thu, 17 Jan 2002 12:20:39 -0500 X-WM-Posted-At: hope.edu; Thu, 17 Jan 02 12:20:39 -0500 Message-Id: <5.1.0.14.2.20020117085340.056becb0@webmail.hope.edu> X-Sender: polik@webmail.hope.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Thu, 17 Jan 2002 09:03:13 -0800 To: chemistry@ccl.net From: "William F. Polik" Subject: Re: CCL:software for IR plots In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed At 12:58 PM 1/16/02, Yixuan Wang wrote: >Based on the QC frequency analysis results, I am thinking to make plots >of IR intensity against frequency, like experimental curves rather than >scatted lines of Guassview. Dose anybody know such kind of programs? Thanks. WebMO produces IR plots from the output of Gaussian, MOPAC, or GAMESS. You can either run a "Vibrational Frequencies" job within WebMO, or you can import pre-existing outfile files that contain vibrational frequency information. To test the WebMO import facility, visit the WebMO Working Demo at http://pople.chem.hope.edu/~webmo/cgi-bin/login.cgi Login with Username = "guest" and Password = "guest" (no quotes). At the Job Manager screen , click "Import Job". Fill in a Job Name, select the job type (Gaussian, MOPAC, GAMESS), and browse to the Local Output File. Clicking the "Import Job" button will then automagically upload your output file to the server, process it, and extract all useful information, including an IR spectrum. Will Polik polik@hope.edu From chemistry-request@server.ccl.net Thu Jan 17 12:20:56 2002 Received: from BRASS.metals.hope.edu ([198.110.98.36]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0HHKtI17949 for ; Thu, 17 Jan 2002 12:20:55 -0500 Received: from hope.edu ([198.110.98.17]) by BRASS.metals.hope.edu (NAVGW 2.5.1.13) with SMTP id M2002011712204027486 ; Thu, 17 Jan 2002 12:20:40 -0500 Received: from [132.249.68.162] (polik@hope.edu) by hope.edu; Thu, 17 Jan 2002 12:20:40 -0500 X-WM-Posted-At: hope.edu; Thu, 17 Jan 02 12:20:40 -0500 Message-Id: <5.1.0.14.2.20020117090349.056c69a0@webmail.hope.edu> X-Sender: polik@webmail.hope.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Thu, 17 Jan 2002 09:15:53 -0800 To: chemistry@ccl.net From: "William F. Polik" Subject: Re: CCL:Z-Matrix In-Reply-To: <3C44B06D@ntserver-e2w2.tcd.ie> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed At 04:49 AM 1/16/02, Iain Wallace wrote: >I was wondering if any one knew of a free program that >can generate Z-matrix interactively. I want to be able to choose the atoms >and how they are connected. WebMO offers an integrated Z-matrix editor that allows you full control over the the order of the atoms, as well as how each atom is specified in terms of previously defined atoms. To test the WebMO Z-matrix editor, visit the WebMO Working Demo at http://pople.chem.hope.edu/~webmo/cgi-bin/login.cgi Login with Username = "guest" and Password = "guest" (no quotes). At the Job Manager screen , click "Create New Job". After the Build Molecule screen loads, click "Open Editor" and draw a molecule. While still in the Editor, choose "Tools: Z-Matrix". In the Z-matrix editor, you can view the default Z-matrix that has automatically been created. You can also "ReOrder" the atoms, and well as "ReConnect" them (specify how each atom is defined). To obtain the Z-matrix in Gaussian, MOPAC, or GAMESS format, close the Editor and continue through the "Choose Engine" and "Job Options" screens. In the Job Option screen, be sure to check "Preview Input File", > from which you can cut-and-paste the Z-matrix into whatever application you wish (or click "Submit Job" to run it). Two other programs that offer Z-matrix editing at Molden and GaussView. Will Polik polik@hope.edu From chemistry-request@server.ccl.net Thu Jan 17 08:48:41 2002 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HDmfI13746 for ; Thu, 17 Jan 2002 08:48:41 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id IAA05913; Thu, 17 Jan 2002 08:48:29 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Thu, 17 Jan 2002 08:49:05 -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 <0GQ300FHZ4RNF6@lvlmail.unitedcatalysts.com>; Thu, 17 Jan 2002 08:42:59 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Thu, 17 Jan 2002 08:46:59 -0500 Content-return: allowed Date: Thu, 17 Jan 2002 08:46:58 -0500 From: "Shobe, Dave" Subject: RE: Is "Vibrational Spectroscopy" generally equals to "IR spectro scopy"? To: "'Zhenhua Li'" , chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629D01C1586F@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g0HDmfI13747 My own opinion only: In practice "vibrational spectroscopy" is generally synonymous with "IR spectroscopy." However, there is a reason for having the 2 terms, since they are not *precisely* synonymous, and different concepts are involved in the 2 terms even if in practice the spectra being discussed are the same. "Vibrational" spectroscopy refers to the method in which the substance gains energy as a result of absorption: the energy goes largely into nuclear motions which involve changing of bond lengths & angles. "IR" (= "infrared") spectroscopy refers to the frequencies of electromagnetic energy being absorbed. As for "absorption" spectroscopy (I expect "adsorption" is a mistake, since I still get those words mixed up on occasion myself :-), this is an entirely separate issue. Absorption spectroscopy means that material is gaining energy at the expense of the electromagnetic field; emission spectroscopy means that the material is emitting energy as electromagnetic radiation. --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: Zhenhua Li [mailto:lbbg123@etang.com] Sent: Wednesday, January 16, 2002 11:37 PM To: chemistry@ccl.net Subject: CCL:Is "Vibrational Spectroscopy" generally equals to "IR spectroscopy"? Hi, Dear listers, Today several staffs have a discussion about what is the implied or generally accepted meaning of "vibrational spectroscopy". One guy insisted that it is generally accepted that when we talked about vibrational spectroscopy, without specify IR or Raman before it, we must say that it is an "adsorption spectroscopy". But I insisted that any spectroscopy that originated from vibrational adsorption or emission can be called "vibrational spectroscopy". Thus, when we talked about "vibrational spectroscopy", we do not really means it is an IR spectroscopy. This is important since the meaning of this term has appeared in an exam paper. It is important to ensure not to give students wrong concept. Thanks a lot. Li Zhenhua -= 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 Thu Jan 17 17:09:01 2002 Received: from father.chem.ubc.ca ([137.82.7.63]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HM90I23402 for ; Thu, 17 Jan 2002 17:09:00 -0500 Received: from localhost (yawang@localhost) by father.chem.ubc.ca (8.11.6/8.11.3) with ESMTP id g0HM8nK22566 for ; Thu, 17 Jan 2002 14:08:49 -0800 Date: Thu, 17 Jan 2002 14:08:49 -0800 (PST) From: Yan Alexander Wang To: Subject: 85th CSC -- Computational Chemistry Symposium Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues, Happy New Year to you! The 85th Canadian Society for Chemistry (CSC) Conference & Exhibition will take place on UBC campus in Vancouver from June 1 to 5, 2002. During this event, there will be a 2.5-day computational chemistry symposium, mainly on density-functional theory (DFT). Tentatively, the first two days (June 2-3) will be devoted to DFT and the last half day (June 5) will be allocated for other topics. Conference participants can use the remaining days to attend other sessions, including the Brion Symposium on June 4-5. Canadian contributions will be given preference for oral presentations. Invited and contributing speakers will have about 40 and 20 minutes each (including Q&A and discussions), respectively. Other contributions may be presented as posters or in the General Session for Physical and Theoretical Chemistry. ======================================= Speakers of Invited & Contributed Talks ======================================= Axel D. Becke (Queen's University) Russell J. Boyd (Dalhousie University) Mark E. Casida (Universite Joseph Fourier) Matthias Ernzerhof (University of Montreal) Galina Orlova (University of Guelph) John P. Perdew (Tulane University) Dennis R. Salahub (Steacie Institute for Molecular Sciences) H. Georg Schreckenbach (Concordia University) Alain St-Amant (University of Ottawa) Ajit J. Thakkar (University of New Brunswick) David J. Tozer (University of Durham) Weitao Yang (Duke University) Tom Ziegler (University of Calgary) ============================================================= The information about registration is here: http://www.chem.ubc.ca/csc2002/registration.shtml No electronic or web-based registration is allowed. The deadline for special early-bird registration is April 30; the deadline for abstract submission is February 4. Further details about the 85th CSC can be found from the conference website (http://www.chem.ubc.ca/csc2002). Useful tourism can be found at (http://www.tourismvancouver.com). Sincerely, Delano P. Chong Y. Alexander Wang Professor Emeritus Assistant Professor chong@chem.ubc.ca yawang@chem.ubc.ca ====================================================================== -- ---------------------------------------------------------------------- Yan Alexander Wang Office Rm#: Chemistry D408 Assistant Professor Office Tel: (604) 822-6773 Department of Chemistry Lab(s) Rm#: Chemistry D444 University of British Columbia Lab(s) Tel: (604) 822-6549 2036 Main Mall Office Fax: (604) 822-2847 Vancouver, BC V6T 1Z1 E-mail: yawang@chem.ubc.ca CANADA www.chem.ubc.ca/faculty/wang ---------------------------------------------------------------------- From chemistry-request@server.ccl.net Thu Jan 17 18:12:27 2002 Received: from socrates.cc.uoi.gr ([195.130.119.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HNCQI25459 for ; Thu, 17 Jan 2002 18:12:26 -0500 Received: from eie.gr (groundzero.materials.uoi.gr [195.130.113.209]) by socrates.cc.uoi.gr (8.9.3/8.9.3) with ESMTP id BAA74259 for ; Fri, 18 Jan 2002 01:13:17 +0200 (EET) Message-ID: <3C475A4F.8060809@eie.gr> Date: Fri, 18 Jan 2002 01:12:15 +0200 From: Ioannis Koutselas User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:0.9.4) Gecko/20011128 Netscape6/6.2.1 X-Accept-Language: el, en-us MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Help on running Vmd with Namd Content-Type: text/plain; charset=ISO-8859-7; format=flowed Content-Transfer-Encoding: 7bit Dear collegues, Has anyone put VMD and NAMD together in NT in order to run simulations ? If so, please, help me to make these 2 run together. The config file? THANK YOU IN ADVANCE Dr. Yiannis Koytselas From chemistry-request@server.ccl.net Thu Jan 17 18:48:45 2002 Received: from rwcrmhc51.attbi.com ([204.127.198.38]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HNmjI26702 for ; Thu, 17 Jan 2002 18:48:45 -0500 Received: from C1353359A ([12.228.114.158]) by rwcrmhc51.attbi.com (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020117234828.NCRB5944.rwcrmhc51.attbi.com@C1353359A>; Thu, 17 Jan 2002 23:48:28 +0000 Reply-To: From: "Mark Thompson" To: Subject: ArgusLab 3 final release available Date: Thu, 17 Jan 2002 15:50:05 -0800 Message-ID: <001501c19fb1$b00e4ec0$0300a8c0@attbi.com> 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) X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 Importance: Normal ************************************************************* ArgusLab Molecular Modeling Program version 3.0 final release is now available ************************************************************* Last minute features added: MDL Mol file support. Gaussian formatted checkpoint file support. Improved PDB file support. ArgusLab features: Extensive support for rendering surfaces. Powerful 3D interactive molecule builder. Build and optimize structures for the entire periodic table. Support for spectroscopy, geometry optimizations, energies, and properties Visit http://www.planaria-software.com to download a trial version. From chemistry-request@server.ccl.net Thu Jan 17 12:33:42 2002 Received: from mailer.psc.edu ([128.182.58.100]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0HHXgI18249 for ; Thu, 17 Jan 2002 12:33:42 -0500 Received: from pscuxc.psc.edu (unix.psc.edu [128.182.66.177]) by mailer.psc.edu (8.11.2/8.11.2/psc) with ESMTP id g0HHXUL00108 for ; Thu, 17 Jan 2002 12:33:30 -0500 (EST) Received: from localhost (wymore@localhost) by pscuxc.psc.edu (8.9.3/8.9.3/psc) with ESMTP id MAA29027; Thu, 17 Jan 2002 12:33:30 -0500 (EST) Date: Thu, 17 Jan 2002 12:33:30 -0500 (EST) From: Troy Wymore To: cc: Subject: Computational Support of CASP5 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ------------------------------------------------------------------- Pittsburgh Supercomputing Center and Compaq Team Up to Support CASP5 -------------------------------------------------------------------- The Pittsburgh Supercomputing Center (PSC) and Compaq Computer Corporation are collaborating to provide large-scale computational resources in support of CASP5, an important process by which the international community of molecular and structural biologists assesses its ability to accurately predict the three-dimensional structure of proteins. On Dec. 7, the National Science Foundation Partnerships for Advanced Computational Infrastructure program allocated computing time on PSC's Terascale Computing System (TCS) to support this PSC-Compaq collaboration. See: http://www.psc.edu/publicinfo/news/2001/casp-12-11-01.html http://predictioncenter.llnl.gov/ To apply for a block of time for porting and testing of algorithms for CASP5, use the PSC development grant application at: https://grants.psc.edu/casp_application Note that researchers from the private sector may apply for this time, as long as they can assure that there are no restrictions on publications arising from this work. Please contact Troy Wymore, PSC Biomedical Initiative Group, if you have any questions. His e-mail is: wymore@psc.edu. From chemistry-request@server.ccl.net Thu Jan 17 20:49:32 2002 Received: from mxout1.cac.washington.edu ([140.142.32.5]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0I1nWI31180 for ; Thu, 17 Jan 2002 20:49:32 -0500 Received: from mailhost2.u.washington.edu (mailhost2.u.washington.edu [140.142.33.2]) by mxout1.cac.washington.edu (8.12.1+UW01.12/8.12.1+UW02.01) with ESMTP id g0I1nKUC006505 for ; Thu, 17 Jan 2002 17:49:20 -0800 Received: from donald ([128.95.128.116]) by mailhost2.u.washington.edu (8.12.1+UW01.12/8.12.1+UW01.12) with SMTP id g0I1nKYE019689 for ; Thu, 17 Jan 2002 17:49:20 -0800 From: "Carsten Detering" To: Subject: autodock, mkdpf3 Date: Fri, 18 Jan 2002 02:38:33 +0100 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 (9.0.2910.0) X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Importance: Normal hi fellow autodock users, does any of you know why my mkdpf3 and mkgpf3 work only in my home (~) directory?? it is really anoying to always copy the files needed to create the .dpf and .gpf files there. even if i specify the whole path to my .pdbq and .pdbqs files, it doesent work (that appeared to be the problem with the mol2topdbq scripts, among others). i am working on sgi irix 6.5. further, has anyone of you calibrated the free energy coefficients for different systems than proteins?? thank you for any useful answers carsten ------------------------ Carsten Detering, Ph. D. Varani Research Group University of Washington email: detering@u.washington.edu From chemistry-request@server.ccl.net Thu Jan 17 23:46:11 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0I4kBI04456 for ; Thu, 17 Jan 2002 23:46:11 -0500 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id XAA12559; Thu, 17 Jan 2002 23:46:10 -0500 (EST) Date: Thu, 17 Jan 2002 23:46:09 -0500 (EST) From: Jan Labanowski To: chemistry@ccl.net, microelectronics@AtomicScaleDesign.Net cc: Jan Labanowski Subject: 02.09.15 SOFTWARE DEVELOPMENT FOR PROCESS AND MATERIALS DESIGN Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII EUROPEAN MATERIALS RESEARCH SOCIETY 2002 E-MRS Fall Meeting Cracow University of Technology September 15-19, 2002 Cracow, Poland SYMPOSIUM: SOFTWARE DEVELOPMENT FOR PROCESS AND MATERIALS DESIGN ===================================================== http://www.asdn.net/emrs http://www.AtomicScaleDesign.Net/e-mrs Computational materials science has matured to the point that technological problems related to materials design, processing, and chemical synthesis are being investigated on computers often before conducting expensive and time-consuming experiments. The simple truth is that the cooperation of computational material scientists and experimentalists results in much faster development cycles and a better understanding of the problem at hand. Explosive growth in software development for computational materials research resulted in a vast number of approaches, methods, and software packages. Computer-aided modeling and simulation is now an established procedure in: microelectronics, optoelectronics, nanotechnology, fine chemicals, polymers, drug design, biotechnology, and many other fields. We invite contribution which describe method and software development important in the materials and process design, namely: * Quantum Monte Carlo, * Traditional ab initio and semiempirical quantum methods, * Density-functional approaches, * Tight binding techniques, * Force field based molecular mechanics, dynamics and Monte Carlo simulations, * Mesoscale and multiscale modeling, * Molecular modeling and graphics approaches, * Combinatorial chemistry and high throughput screening techniques, * QSPR and QSAR techniques, * Informatics, efficient user interfaces, and statistical and data mining techniques, * other computational methods important for materials and process design. We will also consider solicit good examples which represent practical applications of these approaches to important materials and process design problems. This symposium is also an occasion to foster and strengthen the scientific and commercial partnership between Western and Eastern Europe and promote the collaboration with the world leading materials science software design centers and materials scientists in commercial, academic, and governmental sectors. Please consult the web site at http://www.asdn.net/emrs for details about the abstract submission process and the publication of proceedings. You can also contact us by mail at: chairs@asdn.net chairs@AtomicScaleDesign.Net Symposium Organizers: Jan K. Labanowski Ohio Supercomputer Center 1224 Kinnear Rd Columbus, OH 43212-1163 USA Tel. +1 614-292-9279 FAX +1 614-292-7168 E-mail: jkl@ccl.net WWW: http://www.ccl.net Jim Greer National Microelectronics Research Centre, University College Lee Maltings Prospect Row Cork Ireland Tel. +353 21 904345 FAX: +353 21 270271 E-mail: jgreer@nmrc.ucc.ie WWW: http://www.nmrc.ie/research/computational-modelling-group Anatoli A. Korkin Advanced Modeling & Simulation Semiconductor Products Sector Motorola Inc., MD M36 2200 W. Broadway Road Mesa, AZ 85202 USA Tel. +1 480 655-3171 FAX +1 480 655-5013 E-mail: anatoli.korkin@motorola.com WWW: http://www.digitaldna.com Ewa Broclawik Institute of Catalysis and Surface Chemistry Polish Academy of Sciences Institute of Chemistry Departement of Theoretical Chemistry ul. Ingardena 3 30-060 Krakow Poland Tel. +48 12 633-63-77 ext. 2023 FAX +48 12 425-19-23 E-mail: broclawi@chemia.uj.edu.pl WWW: http://www.ik-pan.krakow.pl/qua1.html Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/