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.

美国国立卫生研究院支持的研究人员的分子建模和图形需求 堪萨斯大学已经不堪重负的能力有限的微型 VAX II/Evans & 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的 计算能力，以利用建模软件的最新进展， 在受体建模，溶剂化动力学，线性 密度函数（LDF）建模的金属有机络合物，量子， 过渡态的力学分析和相关技术。 这 请求是针对硅图形IRIS（SGI）集群，其包括八个- CPU服务器（具有图形功能）和卫星高性能 图形工作站 该群集将提供以下最佳性能： 约为现有muVAX的160倍[弱例~31倍]， 不到muV/PS330系统最初成本的四倍。 系统 建议包括9个25 MHz MIPS R/3000处理器（单独额定 大约4.0 Mflops），256 Mb主内存，两个高分辨率显卡 显示器和适当的外围设备。 第二个卫星显示是 作为当地比赛的一部分。 SGI模型最近出现， 分子建模领域的首选平台，具有强大的支持 来自软件供应商，包括Tripos，Biosym，BioDesign，Hare Research， 和Polygen，以及许多学术软件生产商。 一些 产品（例如，荣誉学位的系统构象"搜索"）可以在其目前的 版本利用多CPU SGI系统上的并行性。 我们提出 立即实施IRIS系统和宏模型，QCPE的AMPAC/MOPAC， Yeti/Yak、Amber、FTNMR、GAMESS和GRID，可无缝过渡到新的 环境，并获得用于LDF分析和Hare FTNMR/Dspace的Biosym DMol 用于NMR结构测定。 生成的配置将提供 专用计算能力可与低端Cray在 紧凑、成本适中、易于维护的配置，适用于 本文所述的调查数量有限。