Develpoment of Molecular Modeling System for Chemistry Education

用计算机进行分子建模是研究分子几何结构的科学研究中不可缺少的方法之一。本项目旨在开发一套适用于大学化学教学的分子模拟系统。我们的基本理念是，好的教育是建立在好的研究基础上的。最新的研究成果应该反映在教育中。由于分子建模系统是由化学和计算机科学这两门快速发展的学科相结合而形成的，因此它必须尽可能灵活地将这两门学科的研究成果结合起来。从这个角度出发，我们开发了以下系统。高分辨率彩色位图显示工程工作站（Digital Equipment, VAXstationII/GPX）是系统的核心。使用UNIX作为操作系统，使用X-window作为多窗口工作站软件。各种外设，如个人电脑、激光打印机、绘图仪和调制解调器与工作站连接。该工作站是全球区域网络JUNET的一个站点，通过该站点可以提供国际电子邮件。在此基础上，建立了分子模拟系统。目前正在运行的程序有：分子力学计算（MM2/MMP2）、分子轨道计算（AMPAC）、x射线晶体分析（SHELX-76、SHELXS-86和PATSEE）、结构显示（ORREP、DRAW和DENSITY）、核磁共振光谱分析（DAVINS和DNMR5）、分子建模（GRIMM和MOLDA4），以及用于这些程序之间数据转换的过滤程序。我们的系统也有文字排版，这大大方便了制作教材和出版论文。这样，就形成了一个集化学教育与研究于一体的体系。

Moleculal modeling with computer is now one of the indispensable methods in sciences which deal with geometry of molecules. The purpose of our project is to develop a molecular modeling system for chemistry education in universities. Our basic concept is that the good education is based on the good research. The results established by the latest research should be reflected in the education.Since molecular modeling system is made by the coupling of chemistry and computer science, both of which are en rapid progress, it must be as much flexible as possible to incouporate the results of both the fields. From this standpoint, we have developed the following system.An enginering workstation with high resolution color bit map display (Digital Equipment, VAXstationII/GPX) is placed in the core of the system. UNIX is used as the operating system and X-window is used as the multi-window workstation software. Various peripherals such as personal computers, laser printer, plotter, and modems are connected with the workstation. The workstation is a site of a global area network JUNET, by which intemational electronic mail is available.On this basic confguration, a molecular modeling system is developped. The following programs are now running: Molecular mechanics calculations (MM2/MMP2), molecular orbital calculations (AMPAC), X-ray crystallographic analysis (SHELX-76,SHELXS-86, and PATSEE), structure display (ORREP, DRAW, and DENSITY), NMR spectra analysis (DAVINS and DNMR5), molecular modeling (GRIMM and MOLDA4), and filter programs for the data conversion among these programs. Our system has also text formatter, which appreciably facilitates to make teaching materails and pudlication papers. Thus, an integrated system for education and research of chemistry has been developed.