Upgrade to Facility for Computational Research in Chemistry

在化学研究仪器和设施（CRIF）项目的支持下，位于麦迪逊的威斯康星大学化学系将把他们的计算机系统升级到一个60节点的并行集群。该设备将加强以下领域的研究：a)金属酶结构和功能的光谱和计算研究；B)化学吸附分子和分子薄膜的键合、电子和振动特性的研究；C)与星际介质相关的机械有机化学；D)与肌红蛋白结合的一氧化碳的时域和频域振动光谱；e)新的基于NBO和qce的从头计算方法的验证和应用；f)聚合物和复杂流体的静态和动态特性。这次升级将提供一个大规模并行处理器系统，用于快速计算和分布多种计算类型的能力。大规模并行处理器将成为计算化学综合研究新设施的骨干，这是一个由24台计算机组成的网络系统，用于计算化学方法的研究和研究生水平的教学。利用这种资源进行的研究将在许多领域产生重大影响，包括生物化学和材料科学。

With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of Wisconsin in Madison will upgrade their computer system to a 60-node parallel cluster. This equipment will enhance research in the following areas: a) spectroscopic and computational studies of metalloenzyme structure and function; b) studies of bonding, electronic and vibrational properties of chemisorbed molecules and molecular thin films; c) mechanistic organic chemistry of relevance to the interstellar medium; d) time- and frequency-domain vibrational spectroscopy of carbon monoxide bound to myoglobin; e) validation and application of new NBO- and QCE-based ab initio methods; and f) static and dynamic properties of polymers and complex fluids. This upgrade will provide a massively parallel processor system for fast computation and the ability to distribute many types of computations. The massively parallel processor will form the backbone for a new Facility for Integrated Research in Computational Chemistry, a networked system of 24 computers to be used for research and graduate-level instruction in computational chemistry methods. The research to be carried out using this resource will have a significant impact in a number of areas, including biochemistry and materials sciences.