LIBRARY-BASED ELECTRONIC STRUCTURE CALCULATION SYSTEM

越来越清楚的是，电子产品的现代实施 结构计算正在成为研究和开发的重要组成部分 教育环境。这些曾经只掌握在手中的技术 的软件开发人员和专家用户正在迅速进入课堂 和实验室环境，在那里他们不仅可以为教学做出贡献，而且还可以 对实验设计和数据的解释也是如此。我们在中国的经验 在希望之城实施这一方法让我们和许多人相信 我们的同事，一个基础广泛的系统，通过 图书馆和其他地点将提供重要的 对希望之城的普遍价值。 我们建议演示一种电子结构的可复制系统 在希望之城的计算将贡献一种信息资源 在希望之城指导下的教学和研究？S(CRIIS：临床 和研究综合信息系统)的实施过程。在这些人中 该项目的目标是：1)演示可复制的实施 电子结构计算软件(Spartan 5.0、Gauss98和 Jaguar 3.5)、核磁共振结构分析软件(FELIX97和Insight II)以及 分子模拟软件(Cerius2)。2)演示可复制的系统 通过希望之城研究图书馆和开放访问该软件 希望之城校园里其他遥远的地方。3)展示可复制的 系统对软件的使用进行培训和咨询。

It is increasingly clear that the modern implementations of electronic structure calculation are becoming essential components of the research and educational environment. These technologies which were once only in the hands of software developers and expert users are rapidly moving into the classroom and laboratory environment where they can contribute not only to teaching but also to experimental design and the interpretation of data. Our experience in implementing this approach at the City of Hope has convinced us, and many of our colleagues, that a broad-based system with distributed access through the library and other locations will provide a significant information resource of general value to the City of Hope. We propose to demonstrate a replicable system for electronic structure calculation at the City of Hope that will contribute an information resource in teaching and research guided by the City of Hope?s IAIMS (CRIIS: Clinical and Research Integrated Information Systems) implementation process. Among the aims of the project are to: 1) Demonstrate a replicable implementation of electronic structure calculation software (Spartan 5.0, Gaussian 98, and Jaguar 3.5), NMR structure analysis software (FELIX97, and Insight II) and molecular modeling software (Cerius2). 2) Demonstrate a replicable system for open access to this software through the City of Hope research library and other distant sites on the City of Hope Campus. 3) Demonstrate a replicable system for training and consultation on the use of the software.