From: "Carol Kleinfeld" Date: Thu, 20 Jul 1995 14:04:04 -0500 To: all-cri@timbuk.cray.com Subject: UniChem 3.0 News Mime-Version: 1.0 Media: Mardi Larson, 612/683-3538 CRAY RESEARCH ANNOUNCES NEW VERSION OF CHEMISTRY SOFTWARE FOR MOLECULAR MODELING EAGAN, Minn., July 20, 1995 -- Cray Research, Inc. announced today a new release of UniChem, the company's computational chemistry software package that for the past four years has been helping industry and research organizations speed time- to-market for new pharmaceuticals, materials, and other chemicals. The company said there are more than 85 licensed sites for the software including DuPont, Exxon Research & Engineering, and Phillips Petroleum. The software runs on Cray systems and workstations from Sun Microsystems Computer Company and Silicon Graphics, Inc., Cray said. The latest version of the software, UniChem 3.0, introduces powerful new functionality, ease of use, and major performance improvements. Continual improvement of the software, the company said, is important because of the growing use of computational chemistry (also referred to as molecular modeling) in the chemical, pharmaceutical, automotive, electronics and other industries. Molecular modeling enhances the understanding of, and facilitates the search for, valuable chemicals such as catalysts, drugs, and new materials. UniChem 3.0 is unique because it incorporates three major chemistry simulation codes with a single graphical user interface (GUI) into an integrated product. Users may choose to run DGauss 3.0 (density functional theory), MNDO94 (semi- empirical), or CADPAC 5.2 (Hartree-Fock). UniChem 3.0 also provides an optional interface to other quantum chemistry codes, including the popular Gaussian program. The software is designed to run in client/server mode, with the GUI operating on the Sun or SGI workstation and the computationally intensive simulation code on Cray supercomputers, which today are priced from $225,000 (list price in U.S.). In 1993 Cray began licensing the simulation codes of the software on SGI workstations for investigation of problems not requiring the power of a supercomputer, according to Thomas Raeuchle, director of applications development at Cray Research. "The availability of UniChem on other computer platforms allows more chemists to benefit from the unique and robust features and versatility of the UniChem software package," Raeuchle said. "This is important to our customers and establishes UniChem as a computational chemistry standard. Further, our new pricing structure makes UniChem 3.0, as well as our CRAY J916 systems, a very attractive option for many computational chemists." Raeuchle said that the new software is priced from $8,000 for a workstation version and from $12,000 for the Cray supercomputer version of the software. Highlights of Unichem 3.0 include improvements to all the chemistry codes as well as the GUI. Leading the Density Functional Theory (DFT) approach to molecular modeling, Cray Research developed DGauss, initially releasing the code in 1991 in Unichem 1.0. With DGauss 3.0, Cray continues to refine the performance, accuracy, and usability of DFT. The analytic methods for calculating second derivatives, widely used to compute vibrational spectra, are now 5 to 10 times faster than previous versions of DGauss, and are more numerically stable. DGauss 3.0 also adds support for the reaction field method, so that long range electrostatic effects of surrounding molecules, such as solvents, can be considered. MNDO94 has also been improved to include support for four new transition metals -- titanium, iron, copper, and zirconium -- for a total of 35. The UniChem 3.0 GUI has been made even more powerful and user friendly than previous versions. A new empirical force field method provides a quick approximation of a molecule's optimized structure. New features now make it easy to work with a series of molecular structures, such as systematically varying internal molecular coordinates. A new 2-D plotting package allows analysis of results from series calculations. The initial model building process has been made even more powerful with the addition of new features such as a 3-D cursor, scaffolding, precise translation/rotation controls, and a 1-step undo. UniChem, introduced in Feb. 1991, was developed by Cray Research in conjunction with an international consortium of leading chemical and pharmaceutical companies that have adopted supercomputing as a key part of their research and development efforts. The continually enhanced software links the power of Cray Research supercomputers with the convenience and visualization capabilities of workstations. Chemists from industry and academia are using UniChem software to model and explore a wide variety of complex molecular systems at new levels of detail and accuracy. Cray Research provides the leading supercomputing tools and services to help solve customers' most challenging problems. ###