Development of an Integrated Direct Dynamics Package

该项目支持圣地亚哥超级计算机中心（SDSC）研究科学家Rozeanne Steckler博士的研究。电子结构软件和计算机硬件的进步使得计算实验中有趣的化学系统的能量学成为现实。斯特克勒博士将致力于开发一种名为CADRATE的软件程序，它将是CADPAC3和POLYRATE4的集成。这项工作还将包括为POLYRATE开发一个更好的用户界面。该项目的结果将进一步使所有弟子的化学家能够利用超级计算机的能力来模拟实验室中正在研究的化学反应。

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.