Linux parallel cluster for innovative research in chemistry

物理有机化学的研究涉及对有机反应的热力学和动力学的理解，从环境或生物/药学的角度来看，这些反应可能具有重要意义。例如，如果要开发更好的全球大气污染研究模型，或者要设计或合成新药，这一研究领域是必不可少的。在试图解释实验数据时通常会出现问题，而在大多数情况下，只能通过高级量子化学方法从理论的角度来处理这些数据，这些方法通常对磁盘存储和内存的计算要求非常高。化学研究的理论方法也允许对尚未测量的性质进行预测。计算物理有机化学的研究完全依赖于大量的计算资源，而目前最具成本效益的方法是使用PC Linux并行集群。该提案要求提供资金，用于购买一个8-CPU的Linux并行集群。该设备是申请的探索基金的组成部分，对于莫拉-迪兹小组的工作至关重要，除了培训本科生和研究生外，还包括国际合作者。我们课题组目前的计算资源不足，严重影响了计算物理有机化学的数量、研究类型和培养的学生数量。

Research in physical organic chemistry involves the thermodynamic and kinetic understanding of organic reactions that may be significant from an environmental or biological/pharmaceutical point of view. This research area is essential if, for example, better models for the study of global atmospheric contamination are to be developed or new drugs are to be designed or synthesized. Questions normally arise in trying to interpret experimental data that in most cases can only be approached from a theoretical perspective by means of high-level quantum-chemical methods which are usually very computationally demanding with respect to disk storage and memory. The theoretical approach to research in chemistry also allows the prediction of properties not yet measured. Research in computational physical organic chemistry relies solely on substantial computational resources, and nowadays the most cost-effective approach implies the use of PC Linux parallel clusters. This proposal is requesting funds for the purchase of an 8-CPU Linux parallel cluster. This equipment is an integral part of the Discovery Grant applied for, and it is essential for the work done in the Mora-Diez group that in addition to training undergraduate and graduate students, also involves international collaborators. The current computational resources of our group are insufficient and seriously affect the volume, type of research performed and the number of students trained in computational physical organic chemistry.