From chemistry-request@ccl.net Wed Feb 6 17:18:26 1991 Received: from ohstpy.mps.ohio-state.edu by oscsunb.ccl.net (5.64+IDA+kva/901126.13) id AA28910; Wed, 6 Feb 91 17:18:20 -0500 Return-Path: chemistry-request@ccl.net Received: from oscsunb.ccl.net by MPS.OHIO-STATE.EDU; Wed, 6 Feb 91 17:18 EST Received: by oscsunb.ccl.net (5.64+IDA+kva/901126.13) id AA28708; Wed, 6 Feb 91 17:04:40 -0500 Received: from timbuk.cray.com by oscsunb.ccl.net (5.64+IDA+kva/901126.13) id AA28701; Wed, 6 Feb 91 17:04:32 -0500 Received: from elroy.cray.com by timbuk.CRAY.COM (4.1/SMI4.0 CRAY2.5) id AA24984; Wed, 6 Feb 91 16:04:49 CST Received: from by elroy.cray.com with SMTP (15.11/15.8) id AA19667; Wed, 6 Feb 91 16:07:50 cst Date: Wed, 6 Feb 91 16:07:50 cst From: STEVE_SCHEWE%00%MEND1@elroy.cray.com Subject: Unichem Release Text Sender: chemistry-request@ccl.net To: chemistry%ccl.net@timbuk.CRAY.COM Errors-To: owner-chemistry@ccl.net Message-Id: <9102062204.AA24984@timbuk.CRAY.COM> X-Openmail-Hops: 1 Precedence: bulk X-Envelope-To: jkl@ccl.net Status: RO I've attached a short release on UniChem, a new software environment on computational chemistry announced today by Cray Research. Please email me or call me at 612-683-3679 if you have any questions about the product. Steve Schewe ....................................................................... TO: SCHEWE_STEVE/MEND1_00@a00309 ....................................................................... media: Kate Neessen / financial: Laura Merriam CRAY RESEARCH INTRODUCES SOFTWARE TO ADVANCE CHEMISTRY R&D Links supercomputer power with workstation convenience Minneapolis, February 6, 1991 -- Cray Research, Inc. today announced UniChem, an easy-to-use, integrated software environment that increases productivity and reduces development costs for the chemistry industry. UniChem software links the power and networking capabilities of Cray Research supercomputers with the convenience and visualization capabilities of the Silicon Graphics IRIS/4D workstation family. It enables researchers to explore complex chemical systems at a new level of detail from their desktops. "UniChem is a first for the supercomputer industry," said John Rollwagen, chairman and chief executive officer of Cray Research. "An innovative application-based project of this scope has not been attempted by any other supercomputer vendor." To develop UniChem, Cray Research worked closely with researchers from major chemical and pharmaceutical companies, including DuPont, Eli Lilly and Company, Exxon Research and Engineering, 3M, and Monsanto Company and its subsidiaries G. D. Searle, Nutra Sweet, and Monsanto Agriculture. "The result is a software environment developed and tested by chemists for use by chemists," added Rollwagen. "Modern chemical simulations on supercomputers can generate enormous amounts of data," said David Dixon, a scientist at DuPont. "The methods to analyze data adequately with visualization techniques on modern workstations have not been available, and UniChem addresses this situation." He added, "UniChem makes it significantly easier to run complex jobs in a networked supercomputer environment and those features will increase productivity and help to make supercomputing technology more widely available." "Chemical and pharmaceutical R&D is expensive and time consuming," said Erich Wimmer, technical director of Cray Research's chemistry group. "For example, bringing a new drug to the market can cost more than $100 million and take more than 10 years. With UniChem's accurate computer simulations, chemists can recognize promising ideas sooner and eliminate unproductive projects earlier in the research and development cycle." He added, "This translates into cost savings, higher effectiveness of the entire R&D organization, and leads to better products that can be brought to market sooner." With UniChem, researchers can model complex molecular systems such as drug molecules, proteins, agrochemicals, polymers, catalysts, and advanced materials in the chemistry, petroleum, automotive, electronics, and aerospace industries. This first release of UniChem concentrates on molecular quantum mechanical calculations, which are the basis of all detailed simulations in molecular and materials sciences. The UniChem software environment consists of two main components: * an integrated series of high-performance molecular quantum mechanics programs that yield different levels of chemical accuracy and are based on semi-empirical, density functional, and ab initio methods * and a sophisticated direct-manipulation graphical user interface. UniChem distributes work to the most appropriate level of computing. The Cray Research supercomputer solves the complex equations of quantum mechanics, while the IRIS workstation manages the user interface. This interface enables users to build or import molecular structures, choose a computational method, select computational parameters, control computations, and visualize computed results. Results are visualized in the same framework and style for each application program. "A critical need exists for standards in computational chemistry software," said Riaz Abdulla, manager of supercomputer applications and molecular design at Eli Lilly and Company, a UniChem consortium member. "Our goal is to integrate all of the available functionality on distributed platforms through a common interface. In this manner researchers can access centralized processes resident on our CRAY-2 supercomputer in a transparent manner. UniChem admirably fits into this strategy." UniChem will run on any Cray Research computer system running the UNICOS operating system release 5.1 or later. UNICOS is based on UNIX System V of UNIX System Laboratories, Inc. UniChem will be available for purchase in April 1991. For more information on Unichem, contact: Steve Schewe Cray Research, Inc. 655E Lone Oak Drive Eagan, MN 55121 (612)683-3679 schewe@gravity.cray.com Cray Research, Inc., designs, manufactures, markets, and supports large- scale, high-performance computer systems for scientific and engineering applications. ### IRIS is a registered trademark. IRIS/4D is a trademark of Silicon Graphics, Inc. UNIX is a trademark of UNIX System Laboratories, Inc. --- Administratrivia: The rest of this message is automatically appended by the mail exploder. REMINDER from the list owners: Send to CHEMISTRY@ccl.net only articles to be posted to EVERYONE. All other things (requests, comments, etc.) send to CHEMISTRY-REQUEST@ccl.net You can also contact list owners at jkl@ccl.net or JKL@OHSTPY.BITNET Do not repost your article to chemistry@ccl.net before you make sure that the original was not distributed (some mailers suppress messages with equivalent To: and From: lines). Check with list owners first. ---