HIGH-PERFORMANCE MOLECULAR MODELING AND GRAPHICS SYSTEM

高性能分子建模和图形系统

• 批准号: 3521153
• 负责人: GARY L GRUNEWALD
• 金额: $ 10万
• 依托单位: UNIVERSITY OF KANSAS LAWRENCE
• 依托单位国家: 美国
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-04-10 至 1993-04-09
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3521153
• 关键词: biomedical equipment purchase; computer graphics /printing; computer program /software; computer simulation

Molecular modeling and graphics needs of NIH-supported researchers at the University of Kansas have overwhelmed the limited capabilities of the micro VAX II/Evans & Sutherland PS330 modeling system now in place. Research plans for the investigators listed below require substantially more computing power to exploit recent advances in modeling software and perform needed tasks in the areas of receptor modeling, solvated dynamics, linear density function (LDF) modeling of metallo-organic complexes, quantum- mechanical analysis of transition states, and related techniques. This request is for a Silicon Graphics IRIS (SGI) cluster comprising an eight- CPU server (with graphics capability) and a satellite high-performance graphics workstation. The cluster would provide a best-case performance of about 160 times the existing muVAX [weak case ~ 31 times] at a price of less than four times what the muV/PS330 system cost originally. The system proposed includes nine 25 MHz MIPS R/3000 processors (rated individually at about 4.0 Mflops), 256Mb main memory, two high-resolution graphics displays, and appropriate peripherals. A second satellite display is proposed as part of the local match. SGI models have recently emerged as the platform of choice in the molecular modeling area, with robust support from software vendors including Tripos, Biosym, BioDesign, Hare Research, and Polygen, as well as numerous academic software producers. Some products (e.g., Tripos Sybyl conformational "Search") can in their current releases exploit parallelism on multi-CPU SGI systems. We propose immediately to implement IRIS Sybyl and MacroModel, QCPE's AMPAC/MOPAC, Yeti/Yak, Amber, FTNMR, GAMESS, and GRID for seamless transition to the new environment, and acquire Biosym DMol for LDF analyses and Hare FTNMR/Dspace for NMR structure determination. The resulting configuration will provide dedicated computing capabilities comparable to that of a low-end Cray in a compact, modest-cost, easily-maintained configuration suitable for the limited number of investigations indicated herein.

NIH支持的研究人员的分子建模和图形需求 堪萨斯大学不堪重负的微观能力有限 VAX II/Evans和Sutherland PS330建模系统现已到位。 研究 下面列出的调查人员的计划需要更多 计算能力来利用建模软件的最新进展并执行 受体建模，溶剂化动力学，线性的领域所需任务 金属有机络合物的密度函数（LDF）建模，量子 过渡状态和相关技术的机械分析。 这 请求是硅图形IRIS（SGI）集群，其中包括八个 CPU服务器（具有图形功能）和卫星高性能 图形工作站。 集群将提供最佳的表现 大约是现有muvax的160倍[弱案例〜31次] 不到MUV/PS330系统最初成本的四倍。 系统 拟议的包括9个25 MHz MIP R/3000处理器（单独额定 约4.0 mflops），256MB主内存，两个高分辨率图形 显示和适当的外围设备。 第二个卫星显示为 提议作为当地比赛的一部分。 SGI模型最近出现了 分子建模领域的首选平台，并具有强大的支持 来自包括Tripos，BioSym，Biodesign，Hare Research在内的软件供应商， 和Polygen以及众多的学术软件生产商。 一些 产品（例如Tripos Sybyl构象“搜索”）可以当前 在多CP​​U SGI系统上释放利用并行性。 我们建议 立即实施Iris Sybyl和Macromodel，QCPE的AMPAC/MOPAC， Yeti/Yak，Amber，Ftnmr，Gamess和Gamess和网格，以无缝过渡到新的 环境，并获取用于LDF分析的BioSym DMOL和HARE FTNMR/DSPACE 用于NMR结构的确定。 结果配置将提供 专用计算功能可与低端瓦里相当的计算功能 紧凑，适中，易于维护的配置适合 本文指定的调查数量有限。