Develpoment of Molecular Modeling System for Chemistry Education

计算机分子模拟是当今处理分子几何的科学中不可缺少的方法之一。本研究的目的是开发一个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之上的。最新的研究成果应该在教育中得到体现，因为分子模拟系统是由化学和计算机科学耦合而成的，这两个领域都在迅速发展，必须尽可能灵活地将这两个领域的成果结合起来。为此，我们研制了一个以高分辨率彩色位图显示的工程工作站（数字设备，VAXstationII/GPX）为核心的系统。操作系统采用UNIX操作系统，多窗口工作站软件采用X-window。各种外围设备如个人计算机、激光打印机、打印机和调制解调器与工作站相连。该工作站是全球局域网JUNET的一个站点，通过该站点可以接收国际电子邮件，在此基础上，我们开发了一个分子模拟系统。目前正在运行的程序有：分子力学计算（MM 2/MMP 2）、分子轨道计算（AMPAC）、X射线晶体学分析（SHELX-76、SHELXS-86、PATSEE）、结构显示（ORREP、DRAW、DENSITY）、NMR谱分析（DAVINS、DNMR 5）、分子模拟（GRIMM、MOLDA 4）以及用于这些程序之间数据转换的过滤程序。本系统还具有文本格式化功能，为教材和论文的制作提供了方便。因此，一个完整的化学教育和研究系统已经开发出来。

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.