分子结构计算中结果的转换  

Transformation between the Input and the Output in Computing of Moleculer Structures

作　　者：邓克俭[1] 沈睿曼[1] 丁宏 

机构地区：[1]武汉中南民族学院化学系

出　　处：《中南民族学院学报（自然科学版）》1996年第1期55-59,共5页Journal of South-Central University for Nationalities(Natural Sciences)

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．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.

关 键 词：分子力学计算 量子化学计算 分子结构 程序设计 

分 类 号：O561.1[理学—原子与分子物理] TP311.11[理学—物理]