10 The Future of Personal Computing in Chemistry

Abstract

Publisher Summary The chapter presents a discussion on the future of personal computing in chemistry. In the first five years of personal computing significant changes in computational resources, graphic capabilities, languages and operating systems, all led to increased applicability to chemical problems for personal computers (PCs). Until recently, most utilization of PCs in advanced chemical computation has been isolated from applications designed for high-level workstation computers, venerable departmental VAX systems, or mainframes. This results largely from the differing basic characteristics of these computer systems and is exemplified, which compares typical PC and workstation computers in the period 1987–1988. By this time the workstation computer achieved most of the characteristics of a large VAX system, with added high-speed color graphics and multi-window multi-processing operating system, most usually a version of UNIX. With unification of our computing environments by the mid-l990s, achievement of extraordinary flexibility and power to interpret and understand complex problems is expected. This will be possible without giving up traditional computing, as the 1992–93 PC will support efficient PC-DOS program execution under UNIX. The chapter discusses characteristics that large scientific programs utilize computing resources in a way that makes difficult adaption to current PC systems. The chapter also discusses nuclear magnetic resonance (NMR) spectroscopy and personal computing. The chapter also discusses the aspects of NMR spectroscopy and molecular calculations that make these two application areas representative of future large scale chemical computations.