Uwe Harms – författare

Supercomputer and Chemistry is the name of a series of seminars, which the Industrieanlagen-Betriebsgesellschaft (IABG), Ottobrunn near Munich, started in 1987. This third meeting stressed the fields of computational science, supercomputing and computer-aided chemistry. Moreover, ~he current situation in the supercomputer market as a whole, particularly in Germany, and the trends to be expected were discussed. The new generation of graphic workstations such as StARDENT have the power of minisupercomputers. Some performance results are pre- sented and comparisons with other machines are made. One of the most exciting prospects for improving the performance of computers is parallel processing. Especially, transputers seem to give unli- mited computing speed, in effect a Crayon your desk. We examine the technology of transputers and their usage in industrial and research projects. The user will have a formidable task in paral- lelizing software. The second part of the seminar addressed the usage of mainframes and supercomputers in the chemical industry.The interplay of ex- periments and computer-aided drug design was highlighted by spea- kers from Sandoz, Boehringer-Ingelheim and Merck. There is still one open question when using numerical methods, i.e. whether all the relevant and important conformations have been obtained. Cer- tainly the computational results have to be checked and verified against experimental results. Furthermore, the benefits, disadvantages and the reduction in costs and time in using supercomputers in pharmaceutical research were discussed.

Supercomputing and networking are of great importance in the field of computer chemistry. In this volume some fundamen- tals are discussed; new results are presented in the paral- lelization of a direct SCF on workstations and of several application programs, in the long time dynamics of proteins and for the IGLO method. A general overview of quantum che- mical calculations of small molecules is included. That com- putational methods complement experimental approaches, is demonstrated with short-lived intermediates (carbocations, alkyl radicals) and the 3-D-structure of saruplase-domains.

High-performance computing and networking (HPCN) is driven by several initiatives in Europe, the United States, and Japan. In Europe several groups encouraged the Commission of the European Communities to start an HPCN programme. This two-volume work presents the proceedings of HPCN Europe 1994. Volume 1 includes sections on: keynote talks, HPCN and visualization in industry, algorithms for engineering applications, electrical computer-aided engineering, computational fluid dynamics, computational chemistry, materials science, weather simulations, environmental applications and climate, high-energy physics and astrophysics, neuroscience and neural networks, and database applications.

High-performance computing and networking (HPCN) is driven by several initiatives in Europe, the United States, and Japan. In Europe several groups encouraged the Commission of the European Communities to start an HPCN programme. This two-volume work presents the proceedings of HPCN Europe 1994. Volume 2 includes sections on: networking, future European cooperative working possibilities in industry and research, HPCN computer centers aspects, performance evaluation and benchmarking, numerical algorithms for engineering, domain decomposition in engineering, parallel programming environments, load balancing and performance optimization, monitoring, debugging, and fault tolerance, programming languages in HPC, compilers and data parallel structures, architectural aspects, and late papers.