【摘要】 介绍了如何用Ｃ语言程序设计解决无法作程序修改的标准大程序即分子力学程序的输出数据与量子化学程序的输入数据间的转换问题．结合分子结构的实例详细讨论了整个程序设计过程、设计原理以及程序的应用示例．更多还原

【Abstract】 Because MM2(molecule mechanics) and MNDO(quantum chemstry) is both Standard program, their output and input can’t be corrected. How to realize the data transformation between the output of MM2 and the input of MNDO is reported. With the example of molecular structure, whole process and principles of program design, the use of program are discussed in detail.更多还原