Purchase of a Computer Cluster for Theoretical, Computational, and Cyber-enabled Chemistry

在化学研究仪器和设施：部门多用户仪器采购（CRIF-MU）计划的支持下，德克萨斯州农工大学化学系将获得64芯片（双核）计算机集群（Linux/Beowulf）。对于六个主要用户，这个系统将是他们的理论和计算程序的基本仪器。其他31名终身/终身化学教师也将利用这个集群来支持他们的实验项目。项目范围从主要的理论方法开发到大型计算项目，再到支持实验项目的高级计算。高，一个新的助理教授，将进行非常大的分子动力学模拟，以了解分子马达中的化学机械耦合。霍尔将使用大型DFT和从头计算来研究重要过渡金属体系的反应机理，特别是金属络合物和金属酶对小分子的活化。Lucchese将执行高精度从头计算确定势能面，然后将其变形为分子力学势，用于模拟大分子团簇。Singleton将在多达20个重原子的系统上进行密度泛函理论动力学计算，并无限地同时复制动力学运行。耶格尔将参与主要的代码开发，以提高计算电子碰撞截面，宽度和共振的准确性。一个快速，现代化的计算机工作站集群是至关重要的，以服务于活跃的研究部门的计算需求。这样的“计算机网络”也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，并支持并行处理的最先进应用的研究。该项目更广泛的影响来自其对博士后助理，研究生和本科生的教育价值，他们将在研究和课程中使用该集群，来自将提供给科学界的代码开发，以及来自网络基础设施，其中涉及包括教师和四年制大学本科生在内的广泛用户社区的远程访问。

With support from the Chemistry Research Instrumentation and Facilities: Departmental Multiuser Instrument Acquisition (CRIF-MU) Program, the Department of Chemistry at Texas A&M University will acquire 64-chip (dual-core) computer cluster (Linux/Beowulf). For the six major users, this system will be essential instrumentation for their theoretical, and computational programs. Thirty-one other tenured/tenure-track Chemistry faculty members will also make use of this cluster in support of their experimental programs. Projects range from primarily theoretical methods development through large computational projects to high level computations in support of experimental programs. Gao, a new assistant professor, will be carrying out very large molecular dynamic simulations in order to understand the chemomechanical coupling in molecular motors. Hall will use large DFT and ab initio calculations to study the reaction mechanisms of important transitions-metal systems, especially activation of small molecules by metal complexes and metalloenzymes. Lucchese will perform high accuracy ab initio determinations of the potential energy surfaces then morph those to molecular mechanical potentials for simulations on large molecular clusters. The Singleton would carry out density functional theory dynamics calculations on systems with up to 20 heavy atoms, with unlimited simultaneous replication of the dynamics runs. Yeager will be involved in major code developments to improve the accuracy of computing electron impact cross-sections, widths, and resonances.A cluster of fast, modern computer workstations is vital to serving the computing needs of active research 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. The broader impact of the project arises from its educational value to the postdoctoral associates, graduate students and undergraduates who will make use of the cluster in both research and coursework, from the code developed that will be made available to the scientific community, and from the cyberinfrastructure which involves remote access by a wide community of users including faculty and undergraduate students at four-year colleges.