Acquisition of a Supermini Computer for Chemical Application

这项来自化学研究仪器和设施计划的奖项将帮助纽约大学城市学院化学系获得一台数字设备公司的超级迷你计算机。该设备将加强以下领域的研究：1.计算各种非生物表面上的分子的性质，2.使用Gauss92或其更新版本的分子建模来解释SERS表面增强拉曼光谱数据，3.解释小分子与蛋白质相互作用的光谱数据的半经验理论方法，4.具有生物和非生物应用的孔中水的蒙特卡罗模拟，5.分子力学和数值电场计算，以了解小分子在结合部位的行为，以及6.详细的量子力学电子结构计算，以解释关于小金属团簇的数据。由快速、现代化的计算机工作站组成的工作站是满足化学系计算需求的新途径。这种计算机网络还作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持对最先进的并行处理应用程序的研究。F8？D H+R：\WWUSER\TEMPLATE\NORMAL.DOT

This award from the Chemistry Research Instrumentation and Facilities Program will assist the Department of Chemistry at CUNY-City College acquire a Digital Equipment Corporation Supermini Computer. This equipment will enhance research in a number of areas including the following: 1. compute properties of molecules on a variety of non-biological surfaces, 2. molecular modeling using Gaussian 92 or its updated versions to interpret SERS Surface Enhanced Raman Spectroscopy data, 3. semi-empirical theoretical approaches to interpreting spectroscopic data on small molecules interacting with proteins, 4. Monte Carlo simulations on water in pores, with biological and non-biological applications, 5. molecular mechanics and numerical electric field calculations to understand the behavior of small molecules in a binding site, and 6. detailed quantum mechanical electronic structure calculations to interpret data on small metal clusters. A workstation of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a computer network also serves as a developmental environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities and supports research in state-of-the-art applications of parallel processing. f8 Û-ª þ + Ûª? ÑOh ª' +'ª?0 Ý + ] $ H l + ¢ ? D h + ++++++++++++++++++++++++++++++++ R:\WWUSER\TEMPLATE\NORMAL.DOT