Develpoment of Molecular Modeling System for Chemistry Education

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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.