Acquisition of Computer Equipment for an Advanced Computational Facility

通过化学研究仪器和设施（CRIF）项目的奖励，迪肯大学化学系将购买硬件和软件来实现贝奥武夫计算机集群。该设备将加强各个领域的研究，包括a)开发模拟代码；固体/液体界面衬底的研究；C)底物与受体之间的相互作用；d)金属-介电界面。研究人员还将研究振动光谱学的瞬时正模理论；界面上蛋白质的布朗动力学模拟并对致密化过程进行了模拟。快速、现代化的计算机工作站网络是满足化学部门计算需求的新途径。这样的“计算机网络”还可以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，并支持最先进的并行处理应用的研究。

With this award from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at Duquesne University will purchase hardware and software to implement a Beowulf computer cluster. This equipment will enhance research in a variety of areas including a) development of simulation code; studies of b) substrates at solid/liquid interfaces; c) interactions between substrates & receptors; and d) metal-dielectric interfaces. The investigators will also investigate instantaneous normal mode theory of vibrational spectroscopy; Brownian dynamics simulations of proteins at interfaces; and carry out simulations of densification processes.A workstation network 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 development 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.