Prequel to "Call for Papers" for Pacifichem 2005 = Conference Symposium

From chemistry-request@ccl.net Sun Oct 31 14:08:12 2004 Received: from hotmail.com (bay4-dav26.bay4.hotmail.com [65.54.171.56]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9VJ87vw009549 for ; Sun, 31 Oct 2004 14:08:07 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sun, 31 Oct 2004 11:21:00 -0800 Received: from 206.81.149.244 by BAY4-DAV26.phx.gbl with DAV; Sun, 31 Oct 2004 19:20:44 +0000 X-Originating-IP: [206.81.149.244] X-Originating-Email: [rwoodphd/at/msn.com] X-Sender: rwoodphd/at/msn.com From: "Richard Wood" To: Subject: Journal abbreviations Date: Sun, 31 Oct 2004 12:20:44 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_07A3_01C4BF44.0B421CE0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2180 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 Message-ID: X-OriginalArrivalTime: 31 Oct 2004 19:21:00.0564 (UTC) FILETIME=[C1748540:01C4BF7E] X-Spam-Status: No, hits=3.6 required=7.5 tests=HTML_40_50,HTML_MESSAGE, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS 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 multi-part message in MIME format. ------=_NextPart_000_07A3_01C4BF44.0B421CE0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi all I'm currently in the middle of finishing up a paper to be published and = I am working on the references for it. Is there anywhere that I can = find a list of acceptable (by the ACS) abbreviations for journals? TIA, Richard =20 Richard L. Wood, Ph. D. Computational Chemist Hyrum, UT 84319 ------=_NextPart_000_07A3_01C4BF44.0B421CE0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi all

I'm currently in the middle of = finishing up a paper=20 to be published and I am working on the references for it. Is = there=20 anywhere that I can find a list of acceptable (by the ACS) abbreviations = for=20 journals?

TIA,

Richard

Richard L. Wood, Ph. = D.
Computational=20 Chemist
Hyrum, UT 84319

------=_NextPart_000_07A3_01C4BF44.0B421CE0-- From chemistry-request@ccl.net Sun Oct 31 19:35:09 2004 To: "Computational Chemistry List" Cc: "Pacifichem" Message-Id: <200410310545.i8T5j7GO020201~at~server.ccl.net> Subject: Prequel to "Call for Papers" for Pacifichem 2005 Conference Symposium MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000E_01C4BF82.665C1160" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2627 X-Unsent: 1 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 This is a multi-part message in MIME format. ------=_NextPart_000_000E_01C4BF82.665C1160 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit A "Call for Papers" will be going out the end of this year for the Pacifichem 2005 conference symposium on "Drug Discovery in a Systems Biology World: Integration of Biology and Chemistry Information," but I wanted to give you a heads-up to allow time to prepare abstracts. A second message will be sent out when the conference web site is prepared to accept abstracts. Pacifichem is an international conference of the Pacific Basin Societies held every five years in Honolulu, Hawaii - with the next conference held December 15-20, 2005. The symposium is part of the Biological Chemistry section of the conference. Pacifichem has a tradition of bringing outstanding presentations on the latest advancements in research and development. During the previous Pacifichem conference in 2000, over 6,000 reports were presented in 180 symposia in oral, general and poster sessions - and Pacifichem 2005 expects to be even bigger and better. Focus of the Symposium: Advances in the "omics" sciences (genomics, proteomics, metabolomics, toxicogenomics) have recently enabled the development of better-focused and more rational approaches towards target identification, validation and prioritization. Such advances have also produced very large and complex datasets, which are growing at an exponential rate, reflecting the complexity of life and biological pathways. The integration of biology and chemistry has led to a new set of informatics challenges and knowledge management. The purpose of the symposium is to offer an occasion to present and discuss the latest developments in the area of systems biology and new ideas for linking biological and chemical information, combinatorial chemistry, interpreting biological networks, and clustering algorithms for data analysis and visualization. Content of the Symposium: The symposium consists of three half-day sessions (1 1/2 days in all) plus a poster session. Both invited and contributed papers will be part of the program. The major topics included are the following: Genomics, Proteomics, Small Molecule Lead Identification and Optimization, Metabolomics, and Toxicogenomics. An overriding theme of all sections is the integration of biological and chemical information as the drug discovery process moves from target identification to small molecule synthesis to safety and efficacy assessment to clinical studies. About the Pacifichem Conference: The International Chemical Congress of Pacific Basin Societies, Pacifichem 2005, is established to disseminate recent research results in the chemical sciences among chemists of the Pacific Rim countries, thereby fostering industrial development, improving local and global environments and the material well-being of their peoples. The Congress is co-sponsored by the American Chemical Society (ACS), the Chemical Society of Japan (CSJ), the Canadian Society for Chemistry (CSC), the Korean Chemical Society (KCS), the New Zealand Institute of Chemistry (NZIC), and the Royal Australian Chemical Institute (RACI). Other Pacific Basin Societies have agreed to serve as Official Participating Organizations. ---------------------------------------------------------------------- Please mark December 15-20, 2005 on your calendars for attendance at Pacifichem 2005 and for those interested in presenting, either an oral or poster presentation, look for the official "Call for Papers" later this year. Bob Snyder Pacifichem~at~comcast.net ------=_NextPart_000_000E_01C4BF82.665C1160 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Prequel to "Call for Papers" for Pacifichem 2005 = Conference Symposium

A "Call for Papers" will be going out the = end of this year for the Pacifichem 2005 conference symposium on = "Drug Discovery in a Systems Biology World: Integration of Biology = and Chemistry Information," but I wanted to give you a heads-up to = allow time to prepare abstracts. A second message will be sent out = when the conference web site is prepared to accept abstracts.

Pacifichem is an international conference of the = Pacific Basin Societies held every five years in Honolulu, Hawaii - with = the next conference held December 15-20, 2005. The symposium is = part of the Biological Chemistry section of the conference. = Pacifichem has a tradition of bringing outstanding presentations on the = latest advancements in research and development. During the = previous Pacifichem conference in 2000, over 6,000 reports were = presented in 180 symposia in oral, general and poster sessions - and = Pacifichem 2005 expects to be even bigger and better.

Focus of the Symposium:
Advances in the "omics" sciences (genomics, = proteomics, metabolomics, toxicogenomics) have recently enabled the = development of better-focused and more rational approaches towards = target identification, validation and prioritization. Such advances have = also produced very large and complex datasets, which are growing at an = exponential rate, reflecting the complexity of life and biological = pathways. The integration of biology and chemistry has led to a new set = of informatics challenges and knowledge management. The purpose of the = symposium is to offer an occasion to present and discuss the latest = developments in the area of systems biology and new ideas for linking = biological and chemical information, combinatorial chemistry, = interpreting biological networks, and clustering algorithms for data = analysis and visualization.

Content of the Symposium:
The symposium consists of three half-day sessions (1 = 1/2 days in all) plus a poster session. Both invited and = contributed papers will be part of the program. The major topics = included are the following: Genomics, Proteomics, Small Molecule Lead = Identification and Optimization, Metabolomics, and Toxicogenomics. An = overriding theme of all sections is the integration of biological and = chemical information as the drug discovery process moves from target = identification to small molecule synthesis to safety and efficacy = assessment to clinical studies.

About the Pacifichem Conference:
The International Chemical Congress of Pacific Basin = Societies, Pacifichem 2005, is established to disseminate recent = research results in the chemical sciences among chemists of the Pacific = Rim countries, thereby fostering industrial development, improving local = and global environments and the material well-being of their peoples. =

The Congress is co-sponsored by the American Chemical = Society (ACS), the Chemical Society of Japan (CSJ), the Canadian Society = for Chemistry (CSC), the Korean Chemical Society (KCS), the New Zealand = Institute of Chemistry (NZIC), and the Royal Australian Chemical = Institute (RACI). Other Pacific Basin Societies have agreed to serve as = Official Participating Organizations.

----------------------------------------------------------------= ------

Please mark December 15-20, 2005 on your calendars for = attendance at Pacifichem 2005 and for those interested in presenting, = either an oral or poster presentation, look for the official = "Call for Papers" later this year.

Bob Snyder
Pacifichem~at~comcast.net

------=_NextPart_000_000E_01C4BF82.665C1160-- From chemistry-request@ccl.net Sun Oct 31 19:35:19 2004 To: "Computational Chemistry List" Cc: "Noordwijkerhout" , "Markus Wagener" Subject: Call for Papers - International Conference on Chemical Structures 2005 Message-Id: <200410310555.i8T5j7GO030201$at$server.ccl.net> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0012_01C4BF82.665D9800" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2627 X-Unsent: 1 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 This is a multi-part message in MIME format. ------=_NextPart_000_0012_01C4BF82.665D9800 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit It is my pleasure to announce the first "Call for Papers" for the 7th International Conference on Chemical Structures to be held June 5-9, 2005 at the beautiful Congress Center in Noordwijkerhout, The Netherlands. The conference is jointly organized by the Division of Chemical Information of the American Chemical Society (CINF), Chemical Structure Association Trust (CSA Trust), Division of Chemical Information and Computer Science of the Chemical Society of Japan (CSJ), Chemistry-Information-Computer Division of the Society of German Chemists (GDCh), Royal Netherlands Chemical Society (KNCV), Chemical Information Group of the Royal Society of Chemistry (RSC), and the Swiss Chemical Society (SCS). The main scientific program will be divided into five plenary sessions: o Cheminformatics o Structure-Activity and Structure-Property Prediction o Structure-Based Design and Virtual Screening o Analysis of Large Data Sets o Bridging the Cheminformatics-Bioinformatics Gap In addition, there will be a new product review session for commercial presentations and an extended poster session will be part of the scientific program. Please refer to the conference web site at www.int-conf-chem-structures.org/ for more information, including online abstract submission and conference registration. Bob Snyder, ICCS Program Chair Markus Wagener, Vice Chair ------=_NextPart_000_0012_01C4BF82.665D9800 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Call for Papers - International Conference on Chemical Structures = 2005

It is my pleasure to announce the first "Call for = Papers" for the 7th International Conference on Chemical Structures = to be held June 5-9, 2005 at the beautiful Congress Center in = Noordwijkerhout, The Netherlands. The conference is jointly = organized by the Division of Chemical Information of the American = Chemical Society (CINF), Chemical Structure Association Trust (CSA = Trust), Division of Chemical Information and Computer Science of the = Chemical Society of Japan (CSJ), Chemistry-Information-Computer Division = of the Society of German Chemists (GDCh), Royal Netherlands Chemical = Society (KNCV), Chemical Information Group of the Royal Society of = Chemistry (RSC), and the Swiss Chemical Society (SCS).

The main scientific program will be divided into five = plenary sessions:

   o Cheminformatics
   o Structure-Activity and = Structure-Property Prediction
   o Structure-Based Design and = Virtual Screening
   o Analysis of Large Data = Sets
   o Bridging the = Cheminformatics-Bioinformatics Gap

In addition, there will be a new product review = session for commercial presentations and an extended poster session will = be part of the scientific program.

Please refer to the conference web site at = www.int-conf-chem-structures.org/ for more information, including online = abstract submission and conference registration.

Bob Snyder, ICCS Program Chair
Markus Wagener, Vice Chair

------=_NextPart_000_0012_01C4BF82.665D9800-- From chemistry-request@ccl.net Mon Nov 1 07:21:28 2004 Received: from nic.upatras.gr (nic.upatras.gr [150.140.129.30]) by server.ccl.net (8.12.8/8.12.8) with SMTP id iA1CLG9w028656 for ; Mon, 1 Nov 2004 07:21:27 -0500 Received: (qmail 22382 invoked by uid 111); 1 Nov 2004 12:34:11 -0000 Received: from garoufal-.at.-physics.upatras.gr by nic.upatras.gr by uid 103 with qmail-scanner-1.22 (clamdscan: 0.71. Clear:RC:1(150.140.159.71):. Processed in 0.09607 secs); 01 Nov 2004 12:34:11 -0000 Received: from pythagoras.physics.upatras.gr (150.140.159.71) by nic.upatras.gr with SMTP; 1 Nov 2004 12:34:11 -0000 Received: (qmail 8250 invoked from network); 1 Nov 2004 12:30:38 -0000 Received: from qchem-w02.physics.upatras.gr (HELO qchemw02) (150.140.159.222) by pythagoras.physics.upatras.gr with SMTP; 1 Nov 2004 12:30:38 -0000 Message-ID: <009401c4c00f$0f7d9f70$de9f8c96@qchemw02> From: "pythagoras" To: Cc: Subject: two photon absorption cross section Date: Mon, 1 Nov 2004 14:33:32 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0091_01C4C01F.C37DB090" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1437 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 X-Spam-Status: No, hits=1.1 required=7.5 tests=HTML_50_60,HTML_FONT_BIG, HTML_MESSAGE 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 multi-part message in MIME format. ------=_NextPart_000_0091_01C4C01F.C37DB090 Content-Type: text/plain; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable Dear CCLers I came accross some papers which calculate the two photon absorption = cross=20 section of some organic molecules. Since I have not been involved in = such kind=20 of calculations, I have some quastions about the subject. a) are there any semiempirical or ab initio prograps which can carry out = this task? b) I saw that instead of calculating the TPA cross section through the=20 second order hyperpolarizability, there is a simplified expression which = gives an=20 estimate of the position and relative strength of TPA cross section. 2 2 M0k Mkn __________________ =20 2 (Eok -Eon/2) =C3 =20 In the above expression M is transition dipole moment. The subscripts 0 = and n refer to the initial and final states, while the subscript k = refers to the intemediate virtual state. I understand how M0n can be = calculated, but I do not see how Mok or Mkn can be calculated since the state k is not a real state. It is obvious that I am missing something....=20 Thank in advance for your time ------=_NextPart_000_0091_01C4C01F.C37DB090 Content-Type: text/html; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable

Dear CCLers

I came accross some papers which = calculate the two=20 photon absorption cross

section of some organic molecules. = Since I have not=20 been involved in such kind

of calculations, I have some quastions = about the=20 subject.

a) are there any semiempirical or ab = initio=20 prograps which can carry out this task?

b) I saw that instead of calculating = the TPA cross=20 section through the

second order hyperpolarizability, there = is a=20 simplified expression which gives an

estimate of the position and relative = strength of=20 TPA cross section.

&n= bsp; &nb= sp; &nbs= p; =20 2 2

= &= nbsp; M0k Mkn

&nbs= p; = ; __________________ =20

&nbs= p; = ; = 2

&nbs= p; =20 (Eok -Eon/2) =C3 = =20

In the above expression M is = transition=20 dipole moment. The subscripts 0 and n refer to the initial and final = states,=20 while the subscript k refers to the intemediate virtual state. I = understand how=20 M0n can be calculated, but I = do not see=20 how Mok or Mkn can be=20 calculated

since the state k is not a real = state.

It is obvious that I am missing = something....=20

Thank in advance for your = time

------=_NextPart_000_0091_01C4C01F.C37DB090-- From chemistry-request@ccl.net Mon Nov 1 09:48:08 2004 Received: from SGOFSMTP01.nac.ppg.com (smtpout.ppg.com [141.189.251.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA1Em79w013948 for ; Mon, 1 Nov 2004 09:48:07 -0500 Received: from SGOFUSR20.nac.ppg.com ([10.49.120.131]) by SGOFSMTP01.nac.ppg.com with Microsoft SMTPSVC(5.0.2195.6713); Mon, 1 Nov 2004 09:41:07 -0500 X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 content-class: urn:content-classes:message Subject: Thermal chemistry involves amino acid in H2O Date: Mon, 1 Nov 2004 09:41:05 -0500 Message-ID: <3251EC702A37B9458A01D917C3D3B3890350DD{at}sgofusr20.nac.ppg.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Thermal chemistry involves amino acid in H2O Thread-Index: AcTAINEiP8EdvK8fS62pNKoJ32E5Hg== From: "Deng, Jun" To: X-OriginalArrivalTime: 01 Nov 2004 14:41:07.0268 (UTC) FILETIME=[D248A840:01C4C020] X-Spam-Status: No, hits=3.0 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id iA1Em89w013961 Dear all: I am interested in calculating heat of reaction in water involving amino acid. May I ask your suggestion on how to get accurate result? Thank you very much in advance! Jun Deng From chemistry-request@ccl.net Mon Nov 1 10:03:58 2004 Received: from jilau1.Colorado.EDU (jilau1.colorado.edu [128.138.140.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA1F3v9w016560 for ; Mon, 1 Nov 2004 10:03:57 -0500 Received: from [128.138.107.182] (ixion.colorado.edu [128.138.107.182]) by jilau1.Colorado.EDU (8.12.11/8.12.10) with ESMTP id iA1FGoLd025402 (version=TLSv1/SSLv3 cipher=DHE-RSA-AES256-SHA bits=256 verify=NOT); Mon, 1 Nov 2004 08:16:52 -0700 Subject: Re: CCL:Journal abbreviations From: Matt Thompson To: Richard Wood Cc: CCL List In-Reply-To: References: Content-Type: text/plain Organization: JILA Message-Id: <1099322209.16039.4.camel[at]ixion.colorado.edu> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.6 (1.4.6-2) Date: Mon, 01 Nov 2004 08:16:50 -0700 Content-Transfer-Encoding: 7bit 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 On Sun, 2004-10-31 at 12:20, Richard Wood wrote: > Hi all > > I'm currently in the middle of finishing up a paper to be published > and I am working on the references for it. Is there anywhere that I > can find a list of acceptable (by the ACS) abbreviations for journals? Well, I think the ACS wants you to use the CAS abbreviations. I think this page has a good number of them: http://www.cas.org/sent.html I'm sure CASSI has more and the "ACS Style Guide" might have more. HTH, Matt -- Learning just means you were wrong and they were right. - Aram Matt Thompson -- http://ucsub.colorado.edu/~thompsma/ 440 UCB, Boulder, CO 80309-0440 JILA A510, 303-492-4662 From chemistry-request@ccl.net Mon Nov 1 08:31:05 2004 Received: from mxv2.wvu.edu (mxv2.wvu.edu [157.182.140.123]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA1DV49w001999 for ; Mon, 1 Nov 2004 08:31:04 -0500 Received: from GWIA.HSC.WVU.EDU (gateway.hsc.wvu.edu [157.182.102.90]) by mxv2.wvu.edu (8.12.10/8.12.10) with ESMTP id iA1Di0ka009405 for ; Mon, 1 Nov 2004 08:44:00 -0500 (EST) (envelope-from pgannett[at]hsc.wvu.edu) Received: from HSC-DOM5-MTA by GWIA.HSC.WVU.EDU with Novell_GroupWise; Mon, 01 Nov 2004 08:45:06 -0500 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.5.2 Beta Date: Mon, 01 Nov 2004 08:44:56 -0500 From: "Peter Gannett" To: , Subject: Re: CCL:Journal abbreviations Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Disposition: inline X-Spam-Status: No, hits=1.0 required=7.5 tests=ALUSSINAN_5 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Richard: ACS journal abbreviations info directs you to: http://www.public.iastate.edu/~CYBERSTACKS/JAS.htm which gives a list of sites. Personally, I use http://www.library.ubc.ca/scieng/coden.html I don't know if this is an official list, but I've never had any problems when I've used it. Pete Gannett >>> "Richard Wood" 10/31/2004 2:20:44 PM >>> Hi all I'm currently in the middle of finishing up a paper to be published and I am working on the references for it. Is there anywhere that I can find a list of acceptable (by the ACS) abbreviations for journals? TIA, Richard Richard L. Wood, Ph. D. Computational Chemist Hyrum, UT 84319 From chemistry-request@ccl.net Mon Nov 1 10:52:51 2004 Received: from prserv.net (out4.prserv.net [32.97.166.34]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA1Fqo9w025809 for ; Mon, 1 Nov 2004 10:52:51 -0500 Message-Id: <200411011552.iA1Fqo9w025809*at*server.ccl.net> Received: from be2.prserv.net (be2.backbone.sch.us[10.254.181.62]) by attglobal.net (out4) with SMTP id <2004110116054220406big25e>; Mon, 1 Nov 2004 16:05:42 +0000 From: jmmckel*at*attglobal.net To: chemistry*at*ccl.net Subject: Free F95 compiler for Windows Date: Mon, 01 Nov 2004 16:05:42 +0000 X-Priority: 3 MIME-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=2.5 required=7.5 tests=NO_REAL_NAME,PRIORITY_NO_NAME, SUB_FREE_OFFER autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net CCLers: Does anyone know of a very-inexpensive/free F95 compiler for Windows? Thanks! John McKelvey From chemistry-request@ccl.net Mon Nov 1 19:42:39 2004 Received: from LaTech.edu (selene.LaTech.edu [138.47.18.25]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA20gcjA017973 for ; Mon, 1 Nov 2004 19:42:38 -0500 Received: from localhost (localhost [127.0.0.1]) by LaTech.edu (Postfix) with ESMTP id 395F7308D87 for ; Mon, 1 Nov 2004 18:55:36 -0600 (CST) Received: from LaTech.edu ([127.0.0.1]) by localhost (selene.latech.edu [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 74518-02-11 for ; Mon, 1 Nov 2004 18:55:34 -0600 (CST) Received: from helius.latech.edu (helius.LaTech.edu [138.47.18.18]) by LaTech.edu (Postfix) with ESMTP id 77765308D30 for ; Mon, 1 Nov 2004 18:55:34 -0600 (CST) Received: from LAPACHA (unknown [138.47.56.165]) by helius.latech.edu (Postfix) with ESMTP id 723CA99209 for ; Mon, 1 Nov 2004 18:55:34 -0600 (CST) Message-ID: <00fd01c4c076$a65070a0$a5382f8a@LAPACHA> Reply-To: "pderosa-Latech" From: "pderosa-Latech" To: Subject: CCL: PBS Date: Mon, 1 Nov 2004 18:55:30 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_00FA_01C4C044.5BB145B0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2180 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Virus-Scanned: by amavisd-new at latech.edu X-Spam-Status: No, hits=5.0 required=7.5 tests=HTML_30_40,HTML_MESSAGE, NO_RDNS,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 This is a multi-part message in MIME format. ------=_NextPart_000_00FA_01C4C044.5BB145B0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all: I am running PBS in a dual Xeon cluster running Red Hat 9.0 and = for some reason I cannot figure out, most jobs wait in queue (even when = processors are available) until I manually run them (qrun). =20 When I just setup the queue I set it up with round robin =3D = true but I noticed that the system will run one job from one queue and = will not run others until jobs from other queues are submitted. Lets = say I submit 5 jobs to a queue and there are no jobs in any other queue, = PBS will submit the first of my jobs and queued the others until = somebody submit a job to other queues and PBS can complete the round=20 I changed to round robin =3D false and the situation improves = but still most jobs remained queued and this time I cannot find a = pattern, for some users all their job wait in queue for some others a = few jobs run directly others just wait. I don't know what to do or where get help so I try CCL may be = some of you can help me, I can send any configuration file that would = help ping point this problem Thank you very much for your help. Pedro ------=_NextPart_000_00FA_01C4C044.5BB145B0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear all:

I am=20 running PBS in a dual Xeon cluster running Red Hat 9.0 and for some = reason I=20 cannot figure out, most jobs wait in queue (even when processors are = available)=20 until I manually run them (qrun).

When I just = setup the=20 queue I set it up with round robin =3D true but I noticed that the = system will run=20 one job from one queue and will not run others until jobs from other = queues are=20 submitted. Lets say I submit 5 jobs to a queue and there are no = jobs in=20 any other queue, PBS will submit the first of my jobs and = queued the=20 others until somebody submit a job to other queues = and PBS can=20 complete the round

I=20 changed to round robin =3D false and the situation improves but still = most jobs=20 remained queued and this time I cannot find a pattern, for some = users all=20 their job wait in queue for some others a few jobs run directly = others just=20 wait.

I = don't know=20 what to do or where get help so I try CCL may be some of you can help = me, I can=20 send any configuration file that would help ping point this = problem

= Thank you=20 very much for your help.

Pedro

------=_NextPart_000_00FA_01C4C044.5BB145B0-- From chemistry-request@ccl.net Mon Nov 1 16:28:08 2004 Received: from hotmail.com (bay4-dav4.bay4.hotmail.com [65.54.170.108]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA1LS4jA030423 for ; Mon, 1 Nov 2004 16:28:05 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 1 Nov 2004 13:41:01 -0800 Received: from 206.81.149.244 by BAY4-DAV4.phx.gbl with DAV; Mon, 01 Nov 2004 21:40:01 +0000 X-Originating-IP: [206.81.149.244] X-Originating-Email: [rwoodphd~at~msn.com] X-Sender: rwoodphd~at~msn.com From: "Richard Wood" To: Subject: journal abbreviations Date: Mon, 1 Nov 2004 14:40:01 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0BC3_01C4C020.AAFB0300" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2180 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 Message-ID: X-OriginalArrivalTime: 01 Nov 2004 21:41:01.0456 (UTC) FILETIME=[7B30A900:01C4C05B] X-Spam-Status: No, hits=3.6 required=7.5 tests=HTML_40_50,HTML_MESSAGE, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS 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 multi-part message in MIME format. ------=_NextPart_000_0BC3_01C4C020.AAFB0300 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi all Thanks to everyone that responded to my request, I managed to find = abbreviations for all but the following: 1. Nucl. Atmos. Aerosols, Proc. Int. Conf., 13th 2. Shanghai Jiaotong Daxue Xuebao=20 Thanks go out to: Drs. Bimo Tejo, Yu-Ran Lao, Peter Gannett, Matt = Thompson, Wayne Steinmetz, Errol Lewars, Phil Hultin, Ivan = Turbet-Brohman, David Shobe, and Kimberley Cousins. =20 Thank you again. Richard Richard L. Wood, Ph. D. Computational Chemist Hyrum, UT 84319 ------=_NextPart_000_0BC3_01C4C020.AAFB0300 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi all

Thanks to everyone that responded to my = request, I=20 managed to find abbreviations for all but the following:

1. Nucl. = Atmos. Aerosols,=20 Proc. Int. Conf., 13th

2. Shanghai = Jiaotong Daxue=20 Xuebao

Thanks go out to: Drs. Bimo Tejo, = Yu-Ran Lao, Peter=20 Gannett, Matt Thompson, Wayne Steinmetz, Errol Lewars, Phil Hultin, Ivan = Turbet-Brohman, David Shobe, and Kimberley Cousins.

Thank you again.

Richard

Richard L. Wood, Ph. = D.
Computational=20 Chemist
Hyrum, UT 84319

------=_NextPart_000_0BC3_01C4C020.AAFB0300-- From chemistry-request@ccl.net Mon Nov 1 21:45:40 2004 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA22jdjA015766 for ; Mon, 1 Nov 2004 21:45:40 -0500 Received: by mail.chem.tamu.edu (CommuniGate Pro PIPE 4.2.5) with PIPE id 838593; Mon, 01 Nov 2004 20:58:39 -0600 Received: from [165.91.176.164] ([165.91.176.164] verified) by mail.chem.tamu.edu (CommuniGate Pro SMTP 4.2.5) with ESMTP id 838598 for CHEMISTRY-.at.-ccl.net; Mon, 01 Nov 2004 20:58:24 -0600 Mime-Version: 1.0 (Apple Message framework v619) Content-Transfer-Encoding: 7bit Message-Id: <0FF6EFD8-2C7B-11D9-8948-003065AFEB6E-.at.-mail.chem.tamu.edu> Content-Type: text/plain; charset=US-ASCII; format=flowed To: CHEMISTRY-.at.-ccl.net From: Daniel Singleton Subject: CCL: More digits in Gaussian thermochemistry Date: Mon, 1 Nov 2004 20:58:24 -0600 X-Mailer: Apple Mail (2.619) X-Chemistry_Department-MailScanner-Information: Chemistry_Helpdesk X-Chemistry_Department-MailScanner: Found to be clean X-MailScanner-From: singleton-.at.-mail.chem.tamu.edu X-Spam-Status: No, hits=2.0 required=7.5 tests=COMBINED_FROM autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hey - Does anyone know an easy way to get more digits out of Gaussian in its thermochemistry output after a frequency calculation? Six digits after the decimal point may seem like plenty but when you are looking at 13C isotope effects, it isn't enough. I can't seem to find the iop I would have expected. I have independent ways to predict the isotope effects well - that isn't the issue - but I wanted to do it via the thermochemistry predictions in Gaussian because that would let me look at contributing factors to the isotope effects in a different way. I also know that I can refigure the thermochemistry for myself from the frequencies, etc, but I am trying to avoid that work. Thanks in advance. Dan Singleton