From chemistry-request@ccl.net Fri Aug 20 17:47:10 2004 Received: from europa.pnl.gov (europa.pnl.gov [130.20.248.195]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7KMl8SG013754 for ; Fri, 20 Aug 2004 17:47:09 -0500 Received: from emailfilter1.pnl.gov (emailfilter1.pnl.gov [130.20.248.23]) by pnl.gov (PMDF V6.2-X17 #30796) with ESMTP id <0I2R00L2RP0OFH!at!pnl.gov> for chemistry!at!ccl.net; Fri, 20 Aug 2004 15:55:36 -0700 (PDT) Received: from pnlmse21.pnl.gov (Not Verified[130.20.128.55]) by emailfilter1.pnl.gov with NetIQ MailMarshal (v5.5.6.6) id ; Fri, 20 Aug 2004 15:55:36 -0700 Received: from pnlmse27.pnl.gov ([130.20.128.36]) by pnlmse21.pnl.gov with Microsoft SMTPSVC(5.0.2195.6713); Fri, 20 Aug 2004 15:55:36 -0700 Date: Fri, 20 Aug 2004 15:55:36 -0700 From: ^PNNL EMSL MSCF Subject: Invitation to Submit White Papers on Scientific Computing at the EMSL To: chemistry!at!ccl.net Message-id: <0DF798CBF125BF4AA1227F26431C29BD0E2B37!at!pnlmse27.pnl.gov> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.6944.0 Content-type: multipart/alternative; boundary="----_=_NextPart_001_01C48708.CE20E730" Thread-Topic: Invitation to Submit White Papers on Scientific Computing at the EMSL thread-index: AcSHCM4jnTx1TpuvRiCOh6fnpKhOmA== Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 20 Aug 2004 22:55:36.0914 (UTC) FILETIME=[CE9D9B20:01C48708] X-Spam-Status: No, hits=6.2 required=7.5 tests=HTML_20_30,HTML_FONTCOLOR_BLUE, HTML_MESSAGE,IMPRONONCABLE_1,LINES_OF_YELLING,LINES_OF_YELLING_2, 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_001_01C48708.CE20E730 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable PACIFIC NORTHWEST NATIONAL LABORATORY INVITATION TO SUBMIT WHITE PAPERS ON SCIENTIFIC COMPUTING AT THE ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY You are invited to submit white papers to the Molecular Science Computing Facility of the William R. Wiley Environmental Molecular Science Laboratory at the Pacific Northwest National Laboratory. Our goal is to collect information regarding the resources you need to accomplish your future scientific goals. The papers should focus on your science vision for the 2006/07 timeframe and the role MSCF high-end computing resources will play in achieving that vision. The white papers will facilitate the development of documentation that will be used to justify new investments in high-end computing resources at EMSL. Authors of papers will be invited to attend a workshop at PNNL (to be scheduled in the October timeframe) to finalize the document for presentation to the DOE Office of Biological and Environmental Research. All white papers must be received by September 10, 2004. Early submission of papers is strongly encouraged. More information, including paper content and format guidelines, is available at http://mscf.emsl.pnl.gov/greenbook.shtml. ------_=_NextPart_001_01C48708.CE20E730 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable Invitation to Submit White Papers on Scientific Computing at the = EMSL

            PACIFIC NORTHWEST NATIONAL = LABORATORY

            INVITATION TO SUBMIT WHITE = PAPERS ON SCIENTIFIC COMPUTING

            AT THE ENVIRONMENTAL MOLECULAR = SCIENCES LABORATORY

You are invited to submit white papers to the = Molecular Science Computing Facility of the William R. Wiley = Environmental Molecular Science Laboratory at the Pacific Northwest = National Laboratory. Our goal is to collect information regarding the = resources you need to accomplish your future scientific goals. The = papers should focus on your science vision for the 2006/07 timeframe and = the role MSCF high-end computing resources will play in achieving that = vision.

The white papers will facilitate the development = of documentation that will be used to justify new investments in = high-end computing resources at EMSL. Authors of papers will be invited = to attend a workshop at PNNL (to be scheduled in the October timeframe) = to finalize the document for presentation to the DOE Office of = Biological and Environmental Research.

All white papers must be = received by September 10, 2004. Early = submission of papers is strongly encouraged. More information, including = paper content and format guidelines, is available at http://mscf.emsl.pnl.gov/greenbook.shtml.




------_=_NextPart_001_01C48708.CE20E730-- From chemistry-request@ccl.net Fri Aug 20 15:12:41 2004 Received: from night.its.uiowa.edu (night.its.uiowa.edu [128.255.56.106]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7KKCeSG025810 for ; Fri, 20 Aug 2004 15:12:40 -0500 Received: from [128.255.73.132] (dhcp80ff4984.dynamic.uiowa.edu [128.255.73.132]) by night.its.uiowa.edu (8.12.10/8.12.9/ns-mx-1.16) with ESMTP id i7KKL3Sj034742; Fri, 20 Aug 2004 15:21:05 -0500 Mime-Version: 1.0 Message-Id: Date: Fri, 20 Aug 2004 15:23:34 -0500 To: chemistry!at!ccl.net, ghemical-devel!at!bioinformatics.org, gamess!at!lists.ciw.edu, Mark Gordon , "Simon P. Webb" , truong!at!chem.utah.edu, agarwalpk!at!ornl.gov From: "Jan H. Jensen" Subject: GUI for GAMESS Cc: Donald Curtis , Shouxi Yang Content-Type: text/plain; charset="us-ascii" ; format="flowed" X-Spam-Status: No, hits=0.3 required=7.5 tests=FCS_URI_NODOTS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net The University of Iowa Quantum chemistry group has made several improvements to the Ghemical program http://www.uku.fi/~thassine/ghemical/, many of which may be of particular interest to the users of the quantum chemistry program GAMESS. Software can be downloaded from http://www.uiowa.edu/~ghemical/ and include: 1. A Windows version of Ghemical (using Cygwin). Ghemical already works on linux and MacOS X machines, and links to these versions can also be found on the web page. 2. Windows and Linux versions of Ghemical-GMS 1.01 (a MacOSX version should be available soon). Ghemical-GMS contains an extra set of menus for creating GAMESS input files. The linux version also allows for the submission and queuing of GAMESS jobs using the new GTK-Gamess program. 3. A linux version of GTK-Gamess 1.0 (Windows and MacOSX versions should be available soon). GTK-GAMESS is a program for the submission and queuing of GAMESS jobs. It can be used independently of Ghemical-GMS. Ghemical can extract the geometry from GAMESS output files, but cannot yet display plots of MOs, density, or vibrational modes. We hope to add these capabilities in future releases. We also hope that Ghemical and Ghemical-GMS will merge in future releases. All programs are open source C++ programs. If you find and fix bugs in these programs we would appreciate if you would share them. -- =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Jan H. Jensen Associate Professor Department of Chemistry jan-jensen!at!uiowa.edu University of Iowa Phone:(319) 335-1108 Iowa City, IA 52242 FAX: (319) 335-1270 http://www.uiowa.edu/~quantum http://www.uiowa.edu/~mbiophys (Molecular Biophysics @ UI) =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-