From smb@smb.chem.niu.edu Mon Oct 28 10:32:41 1996 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.0/950822.1) id KAA20371; Mon, 28 Oct 1996 10:15:12 -0500 (EST) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA24546 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net>); Mon, 28 Oct 1996 09:15:13 -0600 Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA20592; Mon, 28 Oct 96 06:17:53 -0600 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA08496; Mon, 28 Oct 96 06:17:52 -0600 Received: by smb.chem.niu.edu (940816.SGI.8.6.9/940406.SGI) for CHEMISTRY@www.ccl.net id GAA13497; Mon, 28 Oct 1996 06:17:50 -0600 Date: Mon, 28 Oct 1996 06:17:50 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <199610281217.GAA13497@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: ECCC3 Registration and Conference The 3rd Electronic Computational Chemistry Conference will begin on November 1. Registration for the conference (for free) is open now at http://hackberry.chem.niu.edu:8000/ Registration and the pre-conference discussion sections will close on October 29 for last minute updates and preparation for the conference. The system will re-open on Novemebr 1 when the conference will begin. Registration will be open during the course of the conference, if you wish to join later on. Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From mac@elara.tripos.com Mon Oct 28 12:32:38 1996 Received: from gatekeeper.tripos.com for mac@elara.tripos.com by www.ccl.net (8.8.0/950822.1) id LAA21028; Mon, 28 Oct 1996 11:48:18 -0500 (EST) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id KAA13273; Mon, 28 Oct 1996 10:44:55 -0600 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (V1.3) id sma013271; Mon Oct 28 10:44:30 1996 Received: from neptune by elara via ESMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) id KAA14965; Mon, 28 Oct 1996 10:44:23 -0600 From: mac@elara.tripos.com (Malcolm Cline) Received: by neptune (951211.SGI.8.6.12.PATCH1042) id QAA13430; Mon, 28 Oct 1996 16:44:14 GMT Date: Mon, 28 Oct 1996 16:44:14 GMT Message-Id: <199610281644.QAA13430@neptune> To: chemweb@ic.ac.uk, chemistry@www.ccl.net, mol-diversity@listserv.arizona.edu Subject: search the world's largest chemical database! Tripos, Inc. and Silicon Graphics recently announced a record-making event-- SpaceCrunch. The joint project demonstrates how the union of high-performance scaleable supercomputing and leading edge chemical database technology can fundamentally change the drug discovery process. The SpaceCrunch project involves creating a structural database containing over 100 billion compounds, and provides capabilities to search and manipulate the database at rates above 100 million compounds per hour per CPU. The technology for building and searching the database comes from Tripos' ChemSpace(TM), a patented methodology for the creation and management of chemical databases. The power to build and search the database is provided by the scalable computing power of Silicon Graphics computer systems. The SpaceCrunch project is running on a POWER CHALLENGE at the Silicon Graphics Supercomputing Technology Center in Cortaillod, Switzerland. What does this mean to you? Anyone with an internet browser can participate in SpaceCrunch, although Java is needed for full interactive capability. During the next two months, you can access SpaceCrunch through URL http://spacecrunch.sgi.ch or URL http://www.tripos.com/spacecrunch. The event will consist of two phases, during the initial period (October 28 to November 11) visitors may find out more about the project and may propose molecular structure queries to be applied to the full database. The second phase, in early December, will be a live event in which visitors will interactively examine and explore the results of queries that were selected for running against the database. You can participate in the world's first public applications of this groundbreaking new technology. Combinatorial Chemistry and High Throughput Screening are new disciplines in which large chemical compound libraries are designed, created and tested for desired biological activity. The one-by-one screening method used currently is being replaced by these new technologies. The design and evaluation process of library building has been performed up until now on a small scale. Now, ChemSpace and Silicon Graphics Technology brings innovation to this process by enabling the creation and searching of vast libraries containing billions of chemical compounds stemming from specific reactions and reagents. ChemSpace is unique in enabling both the construction of massive medicinal databases and the ability to search them for specified similarity or chemical substructures. The ChemSpace technology is scalable across the entire Silicon Graphics line of products, from the entry-level Indy desktop workstation to the top-of-the-line POWER CHALLENGEarray as well as on the recently announced product line extending from the O2 desktop solution, through ORIGIN200 and up to the ORIGIN2000 scalable solutions. Visit the web sites to learn more about ChemSpace and Silicon Graphics technology and to submit a query to be one of those possibly selected to run against the SpaceCrunch database. Contact Mark Schwartz of Tripos (314-647-1099, schwartz@tripos.com) or Heidi Taylor of Silicon Graphics (+44 1734 257500, heidi@reading.sgi.com) for additional information. mac Malcolm A Cline Tripos WebMaster From peha@chemie.uni-konstanz.de Mon Oct 28 13:32:37 1996 Received: from sg7.chemie.uni-konstanz.de for peha@chemie.uni-konstanz.de by www.ccl.net (8.8.0/950822.1) id MAA21726; Mon, 28 Oct 1996 12:39:21 -0500 (EST) Received: from sgiclu.chemie.uni-konstanz.de (sg17.chemie.uni-konstanz.de [134.34.7.91]) by sg7.chemie.uni-konstanz.de (8.8.0/8.8.0) with SMTP id SAA28189 for <@sg7.chemie.uni-konstanz.de:CHEMISTRY@www.ccl.net>; Mon, 28 Oct 1996 18:39:51 +0100 (MET) Received: by sgiclu.chemie.uni-konstanz.de (950911.SGI.8.6.12.PATCH825/940406.SGI) for CHEMISTRY@www.ccl.net id SAA01164; Mon, 28 Oct 1996 18:38:29 +0100 From: "Peter Happersberger" Message-Id: <9610281838.ZM1162@sg17.chemie.uni-konstanz.de> Date: Mon, 28 Oct 1996 18:38:28 +0100 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: MOPAC7-Source Code & Arsen Parameter Set? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi everybody, I'd like to do some semiempirical chemical calculations of trivalent Organoarsenicals. I'm only know MOPAC 7 which contain parameters of arsen (PM3). So, I'm looking for 1. the source code of MOPAC7 (LINUX), because I want to calculate molecules greater than 60 atoms. 2. other programms (molecular mechanics, semiempirical) with the ability of calculating As-C, As-O ans As-S bonds. Thanks in advances. I will summary the replies if interested. Peter Happersberger --------------------------------------------- Peter Happersberger peha@chclu.chemie.uni-konstanz.de University of Konstanz Fac.Chem ---------------------------------------------- From raperez@valdivia.uca.uach.cl Mon Oct 28 16:32:40 1996 Received: from valdivia.uca.uach.cl for raperez@valdivia.uca.uach.cl by www.ccl.net (8.8.0/950822.1) id QAA22933; Mon, 28 Oct 1996 16:00:29 -0500 (EST) Received: from [200.2.113.90] by valdivia.uca.uach.cl (AIX 3.2/UCB 5.64/4.03) id AA12822; Mon, 28 Oct 1996 16:58:38 -0500 Message-Id: <1.5.4.32.19961028210216.0067a9b0@valdivia.uca.uach.cl> X-Sender: raperez@valdivia.uca.uach.cl X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 28 Oct 1996 17:02:16 -0400 To: chemistry@www.ccl.net From: Ramiro Arratia Perez Subject: IOMEGA JAZZ DRIVE & SGI >Date: Mon, 28 Oct 1996 17:00:07 -0400 >To: chemistry@ccl.osc-edu >From: Ramiro Arratia Perez >Subject: IOMEGA JAZZ DRIVE & SGI > >Dear colleagues, > >Would you be kind enough to answer the following question: > the current IOMEGA JAZZ DRIVE (1Gb disks) which is a SCII technology will work properly with the SGI-INDY (R4400 and R4600 processors) workstations? > I will appreciate your answer, > Best regards, > Ramiro Arratia-Perez, Ph.D. Instituto de Quimica Universidad Austral de Chile Casilla 567, Valdivia, CHILE Phone: (5663)-221902 Fax: (5663)-221294 From bruno@antas.agraria.uniss.it Mon Oct 28 16:40:30 1996 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.0/950822.1) id PAA22913; Mon, 28 Oct 1996 15:58:41 -0500 (EST) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Mon, 28 Oct 96 21:57:29 SOL Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA09183; Mon, 28 Oct 96 21:54:07 +0100 Date: Mon, 28 Oct 1996 21:50:59 +0100 (NFT) From: "Dr. Bruno Manunza" To: Peter Happersberger Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:M:MOPAC7-Source Code & Arsen Parameter Set? In-Reply-To: <9610281838.ZM1162@sg17.chemie.uni-konstanz.de> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 28 Oct 1996, Peter Happersberger wrote: > > Hi everybody, > > I'd like to do some semiempirical chemical calculations of > trivalent Organoarsenicals. I'm only know MOPAC 7 which contain > parameters of arsen (PM3). > > So, I'm looking for > 1. the source code of MOPAC7 (LINUX), because I want to > calculate molecules greater than 60 atoms. try: gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac7_sources or ftp to: www.ccl.net and cd to pub/chemistry/software/SOURCES/FORTRAN B > > 2. other programms (molecular mechanics, semiempirical) > with the ability of calculating As-C, As-O ans As-S bonds. > check these pages: http://latina.chem.cinvestav.mx/RLQ/mecanica_molecular.html http://tutor.oc.chemie.th-darmstadt.de/TZ/AKLindner/pimm_e.html regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it From omar@boston.sgi.com Mon Oct 28 19:32:40 1996 Received: from deliverator.sgi.com for omar@boston.sgi.com by www.ccl.net (8.8.0/950822.1) id SAA24281; Mon, 28 Oct 1996 18:43:34 -0500 (EST) Received: from sgibos.boston.sgi.com by deliverator.sgi.com via ESMTP (950413.SGI.8.6.12/951211.SGI.AUTO) id PAA24356; Mon, 28 Oct 1996 15:42:16 -0800 Received: from arkham.boston.sgi.com by sgibos.boston.sgi.com via ESMTP (951211.SGI.8.6.12.PATCH1042/940406.SGI) id SAA19714; Mon, 28 Oct 1996 18:42:09 -0500 Received: by arkham.boston.sgi.com (950413.SGI.8.6.12/951211.SGI) id SAA29412; Mon, 28 Oct 1996 18:42:03 -0500 From: "Omar G. Stradella" Message-Id: <9610281842.ZM29410@arkham.boston.sgi.com> Date: Mon, 28 Oct 1996 18:42:02 -0500 In-Reply-To: Ramiro Arratia Perez "CCL:IOMEGA JAZZ DRIVE & SGI" (Oct 28, 5:02pm) References: <1.5.4.32.19961028210216.0067a9b0@valdivia.uca.uach.cl> Organization: Silicon Graphics, Inc. Reply-to: omar@boston.sgi.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: raperez@valdivia.uca.uach.cl Subject: Re: CCL:IOMEGA JAZZ DRIVE & SGI Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Oct 28, 5:02pm, Ramiro Arratia Perez wrote: > Subject: CCL:IOMEGA JAZZ DRIVE & SGI > >Date: Mon, 28 Oct 1996 17:00:07 -0400 > >To: chemistry@ccl.osc-edu > >From: Ramiro Arratia Perez > >Subject: IOMEGA JAZZ DRIVE & SGI > > > >Dear colleagues, > > > >Would you be kind enough to answer the following question: > > the current IOMEGA JAZZ DRIVE (1Gb disks) which is a SCII technology > will work properly with the SGI-INDY (R4400 and R4600 processors) workstations? > > I will appreciate your answer, > > Best regards, > > Ramiro, SCSI Zip and Jazz drives are supported under IRIX 6.2. For details, see: http://www.sgi.com/Technology/Connectivity/macFiles.html Saludos, Omar. -- +---------------------------------------------------------------------+ Omar G. Stradella, Ph.D. Supercomputing Applications Silicon Graphics, Inc. Computational Chemistry One Cabot Road, Hudson, MA 01749, USA N 42 22'41" W 71 33'45" E-mail: omar@boston.sgi.com Phone: +1-508-567-2258 FAX: +1-508-562-4755 http://www.sgi.com/ChemBio http://reality.sgi.com/omar +-------- Ph-nglui mglw'nafh Cthulhu R'lyeh wgah'nagl fhtagn -------+