Development of an Integrated Direct Dynamics Package

该项目支持研究科学家Rozeanne Steckler博士在圣地亚哥超级计算机中心(SDSC)进行的研究。电子结构软件和计算机硬件的进步使实验上有趣的化学体系的能量学计算成为现实。斯特克勒博士将致力于开发一个名为CADRATE的软件程序，它将是CADPAC3和POLYRATE4的集成。这一努力还将包括开发一个更好的POLYRATE用户界面。这个项目的结果将进一步使所有信徒的化学家能够使用超级计算机的能力来模拟正在实验室研究的化学反应。

This project supports research conducted by Dr. Rozeanne Steckler, a research scientist, at the San Diego Supercomputer Center (SDSC) Advances in electronic structure software and in computer hardware have made the calculations of energetics of experimentally interesting chemical systems a reality. Dr. Steckler will work on the development of a software program called CADRATE, which will be an integration of CADPAC3 and POLYRATE4. THis effort will also include the development of a better user interface to POLYRATE. THe results of this project will further enable chemists of all disciples to use the power of the supercomputer to model chemical reactions being studied in the laboratory.