From owner-chemistry@ccl.net Tue Aug 20 09:18:45 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id IAA04726; Tue, 20 Aug 1996 08:39:03 -0400 (EDT) Received: from isinet.com for mclark@smtpgwy.isinet.com by bedrock.ccl.net (8.7.5/950822.1) id IAA15835; Tue, 20 Aug 1996 08:39:01 -0400 (EDT) From: Received: from smtpgwy.isinet.com ([198.62.99.211]) by pandora.isinet.com with SMTP id <35752>; Tue, 20 Aug 1996 08:36:49 -0400 Received: from ccMail by smtpgwy.isinet.com (SMTPLINK V2.11.01) id AA840555478; Tue, 20 Aug 96 08:37:00 EST Date: Tue, 20 Aug 1996 09:37:00 -0400 Message-Id: <9607208405.AA840555478@smtpgwy.isinet.com> To: chemistry@ccl.net, chminf-l@iubvm.ucs.indiana.edu, isisforum-l@mdli.com, chemind-l@derwent.co.uk Subject: Press Release - Current Chemical Reactions on DAYLIGHT Matthew Clark Institute for Scientific Information 215-386-0100 x1421 mclark@isinet.com Yosef Taitz DAYLIGHT Chemical Information Systems, Inc. 714-367-9990 yosi@daylight.com http://www.daylight.com CURRENT CHEMICAL REACTIONS(R) database now on DAYLIGHT's Reaction System MISSION VIEJO, CA, USA -- AUGUST 20, 1996-- Researchers can now find the best way to make new compounds and design combinatorial syntheses using ISI's Current Chemical Reactions (CCR) database on DAYLIGHT's reaction system.. "Using the CCR with the DAYLIGHT software, scientists can now integrate synthesis planning with database and diversity analysis", says Thomas Kelly, VP and General Manager of ISI's Chemistry products. "Chemists' needs are evolving, and our databases are evolving to meet them," he adds. "The DAYLIGHT reaction database system is unique in that it allows substantial flexibility in reactions related applications, especially combinatorial chemistry by using the reactions as templates", says Yosef Taitz, CEO of DAYLIGHT Chemical Information Systems, Inc. "The CCR database provides us with a new wealth of synthetic practice from the past ten years, as well as the most current techniques." The Current Chemical Reactions database, available since 1986, collects all new synthetic methods from over 350 of the top journals and provides them in a structure and text searchable database. The database is comprised of over 250,000 reactions and adds over 30,000 each year. The ISI database is known for its superior quality. In addition it provides full author abstracts and a consistent set of indexing and selection criteria for the entire database. xxx From owner-chemistry@ccl.net Tue Aug 20 12:18:47 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id MAA05631; Tue, 20 Aug 1996 12:18:31 -0400 (EDT) Received: from theory.tc.cornell.edu for jeanne@tc.cornell.edu by bedrock.ccl.net (8.7.5/950822.1) id MAA20431; Tue, 20 Aug 1996 12:18:29 -0400 (EDT) Received: from [128.84.181.75] (JEANNE.TC.CORNELL.EDU [128.84.181.75]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id LAA30158; Tue, 20 Aug 1996 11:09:50 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 20 Aug 1996 11:39:48 -0500 To: jeanne@TC.Cornell.EDU From: jeanne@TC.Cornell.EDU (Jeanne C. Butler) Subject: Workshop on Parallel Programming on the IBM RS/6000 SP Cc: reynolds@TC.Cornell.EDU Workshop on Parallel Programming on the IBM RS/6000 SP Sunday September 29 - Friday October 4, 1996 Cornell Theory Center Cornell University Ithaca, NY ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ** Space is still available in this workshop ** ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! The Cornell Theory Center (CTC), a nationally funded high-performance computing and communications center, is offering a one-week workshop, including lectures and laboratory sessions, on parallel programming for the IBM SP. CTC's IBM SP, which consists of 512 RISC processors connected by a high-performance switch, is the largest of its kind in the world. The SP programming model is distributed memory. This workshop will offer sessions on the following topics: - CTC Essentials: What programmers need to know about CTC's IBM SP system configuration and administration. - Using CTC's IBM SP Effectively: How to design and code programs that make the best use of the IBM SP's features. - The Message Passing Interface (MPI) Standard Library: How to write parallel programs using this message passing standard. - Parallelization Case Study using MPI and High Performance Fortran (HPF): A step-by-step presentation of converting a serial program to a parallel program, and tuning its performance. All topics will be presented using a mix of lectures and programming exercises, giving participants hands-on experience with parallel programming. A full description of the topics, as well as the preliminary agenda and registration form, is available online at: http://www.tc.cornell.edu/Events/SP.Oct96/ Registrations will continue to be accepted on a space available basis, until September 3, 1996. (All trade names referenced are trademarks or registered trademarks of their respective companies.) From rino@ibc.wustl.edu Tue Aug 20 12:18:52 1996 Received: from wugate.wustl.edu for rino@ibc.wustl.edu by www.ccl.net (8.7.5/950822.1) id LAA05501; Tue, 20 Aug 1996 11:41:28 -0400 (EDT) Received: from ibc.wustl.edu (ibc.wustl.edu [128.252.122.174]) by wugate.wustl.edu (8.7.5/8.7.3) with SMTP id KAA25628; Tue, 20 Aug 1996 10:42:09 -0500 Received: by ibc.wustl.edu (SMI-8.6/SMI-SVR4) id KAA12631; Tue, 20 Aug 1996 10:42:02 -0500 Date: Tue, 20 Aug 1996 10:42:02 -0500 (CDT) From: Rino Ragno To: PAUL HEELIS cc: chemistry@www.ccl.net Subject: Re: CCL:adding hydrogens to pdb files In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, you should try babel, I know it can do that. You can find BABEL under the pub directory of the CCL. Rino On Tue, 20 Aug 1996, PAUL HEELIS wrote: > Date: Tue, 20 Aug 1996 11:40:53 +0100 > From: PAUL HEELIS > To: chemistry@www.ccl.net > Subject: CCL:adding hydrogens to pdb files > > Dear all > Anyone know of a program to add hydrogens to amino acids > in a pdb file. preferably free. > thanks in advance > -- > PAUL HEELIS > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: paul@heelisp.demon.co.uk > -- Original Sender From: Address: paul@heelisp.demon.co.uk > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > ++---------------------------------------------------------------------------++ ++---------------------------------------------------------------------------++ || || || Dr. Rino Ragno E-mail: rino@wucmd.wustl.edu || || Institute for Biomedical Computing or: rino@ibc.wustl.edu || || Center for Molecular Design Phone : 314-362-2273 || || Box 8036, Washington University FAX : 314-362-0234 || || 700 South Euclid Avenue || || St. Louis, Missouri 63110 || || U. S. A. || || || ++---------------------------------------------------------------------------++ ++---------------------------------------------------------------------------++