DEVELOPMENT OF ADVANCED COMPUTER HARDWARE AND SOFTWARE

开发方法和软件，以有效利用并行 用于大分子模拟的MIMD机器正在进行中。 的 初步的全球宣传办法已成功地提供了 CHARMM的高效全功能版本。 这个平行版本的 CHARMM已扩展到几乎任何MIMD并行计算机上运行 平台 我们目前的开发工作涉及一个可扩展的算法 这有望大大降低非常大的MPP的通信成本 机器或大型工作站集群。 目前的项目包括： a. 工作站集群 - 开发和优化利用高速工作站集群 HP 735 - 开发并行QM/MM方法 B. 大规模并行计算机 - 分子动力学并行算法的开发和评估 - 开发和支持并行CHARMM - 一个可扩展的分子动力学算法的MPP机和大型 工作站群 C. 其他发展努力 - 开发用于大分子建模的高效Macintosh软件 - 为惠普开发射线追踪分子图形软件 工作站、高分辨率彩色打印机，以及用于电影的 视频设备 - 为分子电影开发视频编辑和字幕软件

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. 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. Workstation clusters -Development and optimal utilization of a high speed workstation cluster of HP735s -Development of parallel QM/MM methods b. Large scale parallel computers -Development and evaluation of parallel algorithms for molecular dynamics -Development and support of parallel CHARMM -A scalable molecular dynamics algorithm for MPP machines and large workstation clusters c. Other development efforts -Development of efficient Macintosh software for macromolecular modeling -Development of ray-traced molecular graphics software for HP workstations, high resolution color printers, and for movies using NTSC video equipment -Development of video editing and titling software for molecular movies