From chemistry-request@ccl.net Mon Apr 26 04:45:43 2004 Received: from hotmail.com (sea2-dav34.sea2.hotmail.com [207.68.164.91]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3Q9jdKC003001 for >ccl.net>; Mon, 26 Apr 2004 04:45:39 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 26 Apr 2004 02:46:54 -0700 Received: from 210.83.210.9 by sea2-dav34.sea2.hotmail.com with DAV; Mon, 26 Apr 2004 09:46:53 +0000 X-Originating-IP: [210.83.210.9] X-Originating-Email: [liuxin_dut<>hotmail.com] X-Sender: liuxin_dut<>hotmail.com From: "li" >hotmail.com> To: >ccl.net> Subject: CCL: Where can I find this basis set Date: Mon, 26 Apr 2004 17:45:43 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1409 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 Message-ID: >hotmail.com> X-OriginalArrivalTime: 26 Apr 2004 09:46:54.0061 (UTC) FILETIME=[681449D0:01C42B73] X-Spam-Status: No, hits=0.5 required=7.5 tests=MIME_BASE64_TEXT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id i3Q9jhKC003007 Hi! Thank you for your comments on my previous questions! I am searching for this basis set. As mentioned in International Journal of Quantum Chemistry, Vol. 72, 221(1999), "The C and O basis sets are derived from the van Diujneveldt 9s5p primitive sets [26],which are contracted to 4s3 p based on a 5211 contraction of the s space and a 311 contraction of the p space. These basis sets are at least of double- z quality and are frequently employed in the theoretical literature [22, 27]. " I searched the reference of that article, but there is no detailed information about this basis set. I hope that you would not mind telling me how and where I can find this basis set. Thank you for your help! Sincerely yours Xin, Liu From chemistry-request@ccl.net Sun Apr 25 14:49:20 2004 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3PJnJKC029544 for ; Sun, 25 Apr 2004 14:49:19 -0500 Received: from ccshst01.cs.uoguelph.ca (ccshst01.cs.uoguelph.ca [131.104.96.81]) by ccshst09.cs.uoguelph.ca (8.12.11/8.12.11) with ESMTP id i3PJoRpe028868 for ; Sun, 25 Apr 2004 15:50:31 -0400 Received: from localhost (rtanner@localhost) by ccshst01.cs.uoguelph.ca (8.8.6 (PHNE_17190)/8.8.6) with ESMTP id PAA00416 for ; Sun, 25 Apr 2004 15:50:27 -0400 (EDT) X-Authentication-Warning: ccshst01.cs.uoguelph.ca: rtanner owned process doing -bs Date: Sun, 25 Apr 2004 15:50:27 -0400 (EDT) From: Ruth Tanner X-Sender: rtanner(at)ccshst01.cs.uoguelph.ca To: CCL Subject: Problems with CCSD(T) jobs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Scanned-By: MIMEDefang 2.39 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Despite having 143 GB of disk space and 1 GB of memory, I am unable to run the following job on my Windows machine for CF3CNO: %mem=1000MB %chk=cf3cno Default route: MaxDisk=48GB --------------------------------------------- #CCSD(T,conver=5,full)/6-311+G(2d) scfcyc=500 --------------------------------------------- and I get the following error: **** Warning!!: The largest alpha MO coefficient is 0.93604856D+02 Estimate disk for full transformation 889596368 words. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 130390762 LASXX= 128120103 LTotXX= 171968404 LenRXX= 214233243 LTotAB= 42264839 MaxLAS= 266972895 LenRXY= 0 NonZer= 298505045 LenScr= 449821184 LnRSAI= 2810241 LnScr1= 5240320 LExtra= 0 Total= 672104988 MaxDsk= 0 SrtSym= T ITran= 5 File extend in NtrExt1 failed; probably out of disk space. Can anyone suggest a way I can get around this problem? I should have enough disk space and memory, but I can't seem to get around this disk problem. Ruth ============================================================ Ruth Tanner, B.Sc. M.Sc. rtanner(at)uoguelph.ca ------------------------------------------------------------ ruth_tanner(at)yahoo.com rtanner(at)uwo.ca ============================================================ From chemistry-request@ccl.net Mon Apr 26 02:58:52 2004 Received: from ccc018.chemie.uni-erlangen.de (ccc018.chemie.uni-erlangen.de [131.188.128.18]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3Q7woKC030881 for ; Mon, 26 Apr 2004 02:58:51 -0500 Received: from localhost (localhost [127.0.0.1]) by ccc018.chemie.uni-erlangen.de (Postfix) with ESMTP id 2F10A1A265; Mon, 26 Apr 2004 10:00:05 +0200 (CEST) Received: from ccc018.chemie.uni-erlangen.de ([127.0.0.1]) by localhost (ccc018 [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 08398-03; Mon, 26 Apr 2004 10:00:01 +0200 (CEST) Received: from chemie.uni-erlangen.de (equinox.chemie.uni-erlangen.de [131.188.128.90]) by ccc018.chemie.uni-erlangen.de (Postfix) with ESMTP id 25FC51A20F for ; Mon, 26 Apr 2004 10:00:01 +0200 (CEST) Sender: Harald.Lanig*at*chemie.uni-erlangen.de Message-ID: <408CC181.D83BFFA3*at*chemie.uni-erlangen.de> Date: Mon, 26 Apr 2004 10:00:01 +0200 From: Harald Lanig Organization: Computer-Chemie-Centrum X-Mailer: Mozilla 4.79 [en] (X11; U; Linux 2.4.18-4GB i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry*at*ccl.net Subject: 18th Molecular Modelling Workshop - May 18-19, 2004 in Erlangen, Germany: 2nd Circular Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Virus-Scanned: by amavisd-new at chemie.uni-erlangen.de X-Spam-Status: No, hits=2.9 required=7.5 tests=IMPRONONCABLE_1,MY_BAD_DOT, NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear list members, let me please point your attention to 18th Darmstaedter Molecular Modelling Workshop taking place in Erlangen, Germany from May 18 to 19, 2004. The registration deadline is extended until April, 30 2004! Although the official conference language is German, this information may be useful to a lot of readers of this list. For further information about the Workshop please see the URL http://www.chemie.uni-erlangen.de/ccc/conference/darmstadt.html The 2nd Circular is available via the URL http://www.chemie.uni-erlangen.de/ccc/conference/mmws04/circular2de.html Kind regards, Harald Lanig ------------------------------------------------------------------------ Dr. Harald Lanig Universitaet Erlangen/Nuernberg Computer-Chemie-Centrum Naegelsbachstr. 25, D-91052 Erlangen Phone +49(0)9131-85 26525 Mailto:lanig*at*chemie.uni-erlangen.de Fax +49(0)9131-85 26565 http://www.ccc.uni-erlangen.de/lanig ------------------------------------------------------------------------ From chemistry-request@ccl.net Mon Apr 26 13:19:56 2004 Received: from mb2i1.ns.pitt.edu (mb2i1.ns.pitt.edu [136.142.185.162]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3QIJsKC021608 for ; Mon, 26 Apr 2004 13:19:55 -0500 Received: from CONVERSION-DAEMON by pitt.edu (PMDF V5.2-32 #41462) id <01L9E0IPR76800ELR6^at^mb2i1.ns.pitt.edu> for chemistry^at^server.ccl.net; Mon, 26 Apr 2004 14:20:39 EDT Received: from visual1.chem.pitt.edu ([136.142.109.16]) by pitt.edu (PMDF V5.2-32 #41462) with ESMTP id <01L9E0IOPHZ4009WM7^at^mb2i1.ns.pitt.edu>; Mon, 26 Apr 2004 14:20:37 -0400 (EDT) Date: Mon, 26 Apr 2004 14:20:22 -0400 From: Kadir Diri Subject: Re: CCL:Problems with CCSD(T) jobs In-reply-to: To: Ruth Tanner Cc: CCL Message-id: <408D52E6.1000108^at^visual1.chem.pitt.edu> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7bit User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en References: X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi! I assume you are using 32-bit windows. On 32-bit operating system you cannot use all of your available scratch because the 32-bit gaussian is coded such that it cannot use more than 16 gb of disk. That is, you can split your .rwf file into 8 pieces, each having max size 2gb, because one cannot create files larger than 2 gb in 32-bit windows. CCSD(T) jobs are extremely I/O intensive and use a lot of disk. You can actually roughly estimate the space required. If you exceed the 16 gb limit, you will have to use smaller basis set or run the calculation on a 64-bit operating system, with gaussian compiled in 64-bit. By the way, if you want only the CCSD, I think Molpro can do a direct calculation, avoiding the need for large disk. But I don`t know if the triples are also direct. 32-bit molpro also has the 16 gb disk limit. Regards, kadir Ruth Tanner wrote: >Despite having 143 GB of disk space and 1 GB of memory, I am unable to run >the following job on my Windows machine for CF3CNO: > > %mem=1000MB > %chk=cf3cno > Default route: MaxDisk=48GB > --------------------------------------------- > #CCSD(T,conver=5,full)/6-311+G(2d) scfcyc=500 > --------------------------------------------- > >and I get the following error: > > **** Warning!!: The largest alpha MO coefficient is 0.93604856D+02 > > Estimate disk for full transformation 889596368 words. > Semi-Direct transformation. > ModeAB= 4 MOrb= 1 LenV= 130390762 > LASXX= 128120103 LTotXX= 171968404 LenRXX= 214233243 > LTotAB= 42264839 MaxLAS= 266972895 LenRXY= 0 > NonZer= 298505045 LenScr= 449821184 LnRSAI= 2810241 > LnScr1= 5240320 LExtra= 0 Total= 672104988 > MaxDsk= 0 SrtSym= T ITran= 5 > File extend in NtrExt1 failed; probably out of disk space. > >Can anyone suggest a way I can get around this problem? I should have >enough disk space and memory, but I can't seem to get around this disk >problem. > >Ruth > >============================================================ >Ruth Tanner, B.Sc. M.Sc. rtanner^at^uoguelph.ca >------------------------------------------------------------ >ruth_tanner^at^yahoo.com rtanner^at^uwo.ca >============================================================ > > > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY^at^ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST^at^ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your mail is bouncing from CCL.NET domain send it to the maintainer: >Jan Labanowski, jlabanow^at^nd.edu (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > From chemistry-request@ccl.net Mon Apr 26 13:15:45 2004 Received: from e6.ny.us.ibm.com (e6.ny.us.ibm.com [32.97.182.106]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3QIFiKC021447 for ; Mon, 26 Apr 2004 13:15:45 -0500 Received: from northrelay02.pok.ibm.com (northrelay02.pok.ibm.com [9.56.224.150]) by e6.ny.us.ibm.com (8.12.10/8.12.2) with ESMTP id i3QIGufQ338250 for ; Mon, 26 Apr 2004 14:16:56 -0400 Received: from d01ml605.pok.ibm.com (d01av02.pok.ibm.com [9.56.224.216]) by northrelay02.pok.ibm.com (8.12.10/NCO/VER6.6) with ESMTP id i3QIH3BE088542 for ; Mon, 26 Apr 2004 14:17:08 -0400 Subject: 2004 Computational Chemistry Gordon Research Conference To: chemistry=at=ccl.net X-Mailer: Lotus Notes Release 6.0 September 26, 2002 Message-ID: From: William Swope Date: Mon, 26 Apr 2004 11:17:06 -0700 X-MIMETrack: Serialize by Router on D01ML605/01/M/IBM(Release 6.51HF141 | April 6, 2004) at 04/26/2004 14:16:55 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This note is to announce the 2004 Computational Chemistry Gordon Research Conference, to be held July 4-9, 2004, in New Hampshire. The conference will offer a mix of quantum chemistry and statistical mechanics methodological and applications talks. Topic covered this year include molecular nanotechnology, applications of computational chemistry to environmental issues, studies of enzymatic reactions, and many others. Here is a link to read more about the meeting: http://www.grc.uri.edu/programs/2004/compchem.htm If you are interested, please apply soon to be accepted to the meeting - attendance is extremely limited. William Swope, Chair 2004 Computational Chemistry Gordon Research Conference From chemistry-request@ccl.net Mon Apr 26 12:14:01 2004 Received: from smtp4.es.uci.edu (smtp4.es.uci.edu [128.200.80.7]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3QHDxKC019411 for ; Mon, 26 Apr 2004 12:14:00 -0500 Received: from qiang (dhcp-173215.mobile.uci.edu [128.195.173.215]) by smtp4.es.uci.edu (8.12.8/8.12.8) with ESMTP id i3QHEsVv012384; Mon, 26 Apr 2004 10:14:54 -0700 Date: Mon, 26 Apr 2004 10:14:49 -0700 From: Qiang Lu X-Mailer: The Bat! (v1.62r) Reply-To: Qiang Lu Organization: UCI MBB X-Priority: 3 (Normal) Message-ID: <710547232.20040426101449*at*uci.edu> To: Ruth Tanner CC: chemistry*at*ccl.net Subject: Re: CCL:Problems with CCSD(T) jobs In-Reply-To: References: MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-NACS_ES-MailScanner: No viruses found X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi Ruth, Put a line bellow the %mem=1000MB %rwf=gxx1.rwf,2000MB,gxx2.rwf,2000MB,gxx3.rwf,2000MB,gxx4.rwf,2000MB It should work. Good luck. -- Best regards, Qiang mailto:qiangl*at*uci.edu =================Original message text=============== Despite having 143 GB of disk space and 1 GB of memory, I am unable to run the following job on my Windows machine for CF3CNO: %mem=1000MB %chk=cf3cno Default route: MaxDisk=48GB --------------------------------------------- #CCSD(T,conver=5,full)/6-311+G(2d) scfcyc=500 --------------------------------------------- and I get the following error: **** Warning!!: The largest alpha MO coefficient is 0.93604856D+02 Estimate disk for full transformation 889596368 words. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 130390762 LASXX= 128120103 LTotXX= 171968404 LenRXX= 214233243 LTotAB= 42264839 MaxLAS= 266972895 LenRXY= 0 NonZer= 298505045 LenScr= 449821184 LnRSAI= 2810241 LnScr1= 5240320 LExtra= 0 Total= 672104988 MaxDsk= 0 SrtSym= T ITran= 5 File extend in NtrExt1 failed; probably out of disk space. Can anyone suggest a way I can get around this problem? I should have enough disk space and memory, but I can't seem to get around this disk problem. Ruth ============================================================ Ruth Tanner, B.Sc. M.Sc. rtanner*at*uoguelph.ca ------------------------------------------------------------ ruth_tanner*at*yahoo.com rtanner*at*uwo.ca ============================================================ -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY*at*ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST*at*ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow*at*nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ ==============End of original message text=========== From chemistry-request@ccl.net Mon Apr 26 10:18:40 2004 Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3QFIcKC014607 for ; Mon, 26 Apr 2004 10:18:39 -0500 Received: by lgdx04.lg.ehu.es id RAA0000023524; Mon, 26 Apr 2004 17:19:51 +0200 (MET DST) Message-ID: <024401c42ba1$ebc37200$222fe39e*at*lc.ehu.es> From: "Pablo Vitoria" To: "Ruth Tanner" , "CCL" References: Subject: Re: CCL:Problems with CCSD(T) jobs Date: Mon, 26 Apr 2004 17:19:51 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1409 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi Ruth, You are probably hitting the 2 GB file size limit in Windows, because the "Estimate disk for full transformation" is ~7 GB. One solution is to split your . rwf file in several ones, each of them smaller than 2GB. For example: %rwf=rwf1,1900MB,rwf2,1900MB,rwf3,1900MB,rwf4,1900MB,rwf5,1900MB will use 5 .rwf files of 1900 MB maximum each, for a total of about 9 GB. Instead of rwf1,...rwf5,... you can use the name you prefer. Just be aware that there is a limit for the input lines to Gaussian, I think it is 500 characters. Best regards Pablo -------------------------------------------------------- Pablo Vitoria Garcia Dpto. Qummica Inorganica, Facultad de Ciencias Universidad del Pams Vasco (UPV/EHU) Aptdo. 644 48080 Bilbao (Bizkaia) Tfno. 94 6015992 Fax. 94 6013500 ----- Original Message ----- From: "Ruth Tanner" To: "CCL" Sent: Sunday, April 25, 2004 9:50 PM Subject: CCL:Problems with CCSD(T) jobs | | Despite having 143 GB of disk space and 1 GB of memory, I am unable to run | the following job on my Windows machine for CF3CNO: | | %mem=1000MB | %chk=cf3cno | Default route: MaxDisk=48GB | --------------------------------------------- | #CCSD(T,conver=5,full)/6-311+G(2d) scfcyc=500 | --------------------------------------------- | | and I get the following error: | | **** Warning!!: The largest alpha MO coefficient is 0.93604856D+02 | | Estimate disk for full transformation 889596368 words. | Semi-Direct transformation. | ModeAB= 4 MOrb= 1 LenV= 130390762 | LASXX= 128120103 LTotXX= 171968404 LenRXX= 214233243 | LTotAB= 42264839 MaxLAS= 266972895 LenRXY= 0 | NonZer= 298505045 LenScr= 449821184 LnRSAI= 2810241 | LnScr1= 5240320 LExtra= 0 Total= 672104988 | MaxDsk= 0 SrtSym= T ITran= 5 | File extend in NtrExt1 failed; probably out of disk space. | | Can anyone suggest a way I can get around this problem? I should have | enough disk space and memory, but I can't seem to get around this disk | problem. | | Ruth | | ============================================================ | Ruth Tanner, B.Sc. M.Sc. rtanner*at*uoguelph.ca | ------------------------------------------------------------ | ruth_tanner*at*yahoo.com rtanner*at*uwo.ca | ============================================================ | | | | | -= This is automatically added to each message by the mailing script =- | To send e-mail to subscribers of CCL put the string CCL: on your Subject: line | and send your message to: CHEMISTRY*at*ccl.net | | Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST*at*ccl.net | HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs | | If your mail is bouncing from CCL.NET domain send it to the maintainer: | Jan Labanowski, jlabanow*at*nd.edu (read about it on CCL Home Page) | -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ | | | | | | From chemistry-request@ccl.net Mon Apr 26 10:50:40 2004 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3QFoaKC016310 for ; Mon, 26 Apr 2004 10:50:36 -0500 To: chminf-l.-at-.listserv.indiana.edu, chemistry.-at-.server.ccl.net, qsar_society.-at-.accelrys.com Subject: Second Call for Papers - ACS CINF program at Philadelphia MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Osman F Guner Date: Mon, 26 Apr 2004 08:51:50 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.0.2CF1|June 9, 2003) at 04/26/2004 08:51:52, Serialize complete at 04/26/2004 08:51:52 Content-Type: multipart/alternative; boundary="=_alternative 0056C3BC88256E82_=" X-Spam-Status: No, hits=0.4 required=7.5 tests=HTML_FONT_BIG,HTML_MESSAGE, MK_BAD_HTML_04 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multipart message in MIME format. --=_alternative 0056C3BC88256E82_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable We still have some room for papers in the sessions listed below.=20 Deadline for paper submission is April 28th. Use the OASYS ( http://oasys.acs.org/oasys.htm) to submit your abstracts. Click on the=20 chemical information division link (CINF) and follow the instructions.=20 Philadelphia, Aug. 22-26, 2004=20 Division of Chemical Information=20 Program Chair: O. F. G=FCner, Accelrys Inc, 9685 Scranton Road, San Diego, = CA 92121-3752, 858-799-5341, fax 858-799-5100, e-mail: osman.-at-.accelrys.com=20 Advances in virtual high-throughput screening (Cosponsored with COMP and=20 MEDI). O. F. G=FCner Emerging technologies in chemical information S. B. Singh, Concurrent=20 Pharmaceuticals, 502 West Office Center Drive, Fort Washington, PA 19034,=20 215-461-2048, fax 215-461-2006, e-mail: ssingh.-at-.concurrentpharma.com Emerging technologies: Image data management L. A. Harmon, Striatus, 8703=20 Webster Hills Rd., Dexter, MI 48130, 734-426-6272, fax 734-661-0409,=20 e-mail: lharmon.-at-.striatus.com General papers O. F. G=FCner Graduate Education in Chemical Informatics: Needs and Opportunities=20 (Cosponsored with CHED, YCC and PRES). G. D. Wiggins, School of=20 Informatics, Indiana University, 901 East Tenth Street, Bloomington, IN=20 47408-3912, (812) 856-1086, fax (812) 856-4764, e-mail:=20 wiggins.-at-.indiana.edu Informatics challenges in outsourcing your research (Cosponsored with=20 MEDI). T. Wright, MDL Information Systems, Inc, 14600 Catalina Street, San = Leandro, CA 94577, 510-357-2222, fax 510-614-3652, e-mail: terryw.-at-.mdli.com Integration of analytical and experimental data into enterprise-wide=20 system (Cosponsored with ANLY, COMP and MEDI). L. A. Harmon Poster session O. F. G=FCner Posters on chemical Information instruction (Cosponsored with PRES). E.=20 Kajosalo, Libraries, Massachusetts Institute of Technology, 77=20 Masschusetts Avenue, Room 14S-134, Cambridge, MA 02155, 617-253-9795, fax=20 617-253-6365, e-mail: kajosalo.-at-.mit.edu Scholarly publishing: Challenges for peer review in the Digital World=20 (Cosponsored with COMSCI). D. P. Martinsen, ACS Publications, American=20 Chemical Society, 1155 16th Street NW, Washington, DC 20036, 240 683-0217, = e-mail: d=5Fmartinsen.-at-.acs.org Scholarly publishing: Initiatives and electronic publishing (Cosponsored=20 with COMSCI). L. R. Solla, Physical Sciences Library, Cornell University,=20 293 Clark Library, Cornell University, Ithaca, NY 14853-2501,=20 607-255-4016, fax 607-255-5288, e-mail: lrm1.-at-.cornell.edu; E. Kajosalo Scholarly publishing: Pespectives on Open Access (Cosponsored with=20 COMSCI). A. Twiss-Brooks, University of Chicago, John Crerar Library, 5730 = S. Ellis Ave, Chicago, IL 60637-1403, 773-702-8777, e-mail:=20 atbrooks.-at-.uchicago.edu; B. Town, Kilmorie Consulting, 24A Elsinore Road,=20 London, SE23 2SL, England, +44 20 8699 9764, e-mail:=20 bill.-at-.town9674.fsnet.co.uk=20 =20 Osman F. G=FCner, Ph.D. Executive Director Cheminformatics and Rational Drug Design Accelrys Inc., 858-799-5341 osman.-at-.accelrys.com, http://www.accelrys.com --=_alternative 0056C3BC88256E82_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
We still have some room for papers in the sessions listed below.  

Deadline for paper submission is April 28th.  Use the OASYS (http://oasys.acs.org/oasys.htm) to submit your abstracts.  Click on the chemical information division link (CINF) and follow the instructions.


Philadelphia,
Aug. 22-26, 2004

Division of Chemical Information


Program Chair: O. F. G=FCner, Accelrys Inc, 9685 Scranton Road, San Diego, CA 92121-3752, 858-799-5341, fax 858-799-5100, e-mail: osman.-at-.accelrys.com


Advances in virtual high-throughput screening (Cosponsored with COMP and MEDI). O. F. G=FCner

Emerging technologies in chemical information S. B. Singh, Concurrent Pharmaceuticals, 502 West Office Center Drive, Fort Washington, PA 19034, 215-461-2048, fax 215-461-2006, e-mail: ssingh@concur= rentpharma.com

Emerging technologies: Image data management L. A. Harmon, Striatus, 8703 Webster Hills Rd., Dexter, MI 48130, 734-426-6272, fax 734-661-0409, e-mail: lharmon.-at-.striatus.com

General papers O. F. G=FCner

Graduate Education in Chemical Informatics: Needs and Opportunities (Cosponsored with CHED, YCC and PRES). G. D. Wiggins, School of Informatics, Indiana University, 901 East Tenth Street, Bloomingt= on, IN 47408-3912, (812) 856-1086, fax (812) 856-4764, e-mail: wiggins@indiana.= edu

Informatics challenges in outsourcing your research (Cosponsored with MEDI). T. Wright, MDL Information Systems, Inc, 14600 Catalina Street, San Leandro, CA 94577, 510-357-2222, fax 510-614-3652, e-mail: terryw.-at-.mdli.com

Integration of analytical and experimental data into enterprise-wide system (Cosponsored with ANLY, COMP and MEDI). L. A. Harmon

Poster session O. F. G=FCner

Posters on chemical Information instruction (Cospo= nsored with PRES). E. Kajosalo, Libraries, Massachusetts Institute of Technology, 77 Masschusetts Avenue, Room 14S-134, Cambridge, MA 02155, 617-253-9795, fax 617-253-6365, e-mail: kajosalo.-at-.mit.edu

Scholarly publishing: Challenges for peer review in the Digital World (Cosponsored with COMSCI). D. P. Martinsen, ACS Publi= cations, American Chemical Society, 1155 16th Street NW, Washington, DC 20036, 240 683-0217, e-mail: d=5Fmartinsen.-at-.acs.org

Scholarly publishing: Initiatives and electronic publi= shing (Cosponsored with COMSCI). L. R. Solla, Physical Sciences Library, Cornell University, 293 Clark Library, Cornell University, Ithaca, NY 14853-2501, 607-255-4016, fax 607-255-5288, e-mail: lrm1.-at-.cornell.edu; E. Kajosalo

Scholarly publishing: Pespectives on Open Access (Cosponsored with COMSCI). A. Twiss-Brooks, University of Chicago, John Crerar Library, 5730 S. Ellis Ave, Chicago, IL 60637-1403, 773-702-8777, e-mail: atbrooks.-at-.uchicago.edu; B. Town, Kilmorie Consulting, 24A Elsinore Road, London, SE23 2SL, England, +44 20 8699 9764, e-mail: bill.-at-.town9674.fs= net.co.uk

 

Osman F. G=FCner, Ph.D.
Executive Director
Cheminformatics and Rational Drug Design
Accelrys Inc.,  858-799-5341
osman.-at-.accelrys.com, http://www.accelrys.com --=_alternative 0056C3BC88256E82_=--