DEVELOP0MENT OF ADVANCED COMPUTER HARDWARE AND SOFTWARE

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With the advent of new computer technology amenable to large-scale computing, software and hardware development efforts are essential for optimal use of these resources. The efforts include the developing of techniques of exploit parallel multi-machines, writing assembler code for commercial processor, and the establishing of a parallel workstation cluster for high-efficiency simulations at low cost. Development of methods and software to make productive use of parallel MIMD machines for use in macromolecular simulations is underway. The initial global communication approach has been successful in providing an efficient full-feature version of CHARMM. This parallel version of CHARMM has been extended to run on almost any MIMD parallel computer platform: Intel iPSC/860, Intel delta, CM-5, IBM/SP1, Convex SP1, and on clusters of workstations. Our current development effort involves a scalable algorithm that promises to greatly reduce the communication cost for very large MPP machines or for large workstation clusters. Current projects include: - A Scalable Molecular Dynamics Algorithm for MPP Machines and Large Workstation Clusters. - Development of Parallel QM/MM Methods - Development and Efficient Use of a High Speed Workstation Cluster of HP735s - Development and Support of CHARMM (Chemistry at HARvard Macromolecular Mechanics)