Cooperative Development of Molecular Calculation Softwares for Super High-speed Workstations

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Oversees cooperative study to develop software suitable for super highspeed workstation computers has been conducted.A semi-empirical molecular orbital calculation package, MOPAC, has been converted to the UNIX System V and 4.3 BSD to be run on high speed computers. In Germany, particularly, vectorization of the AMPAC program package has been carried out to give a hundred-time-faster program VAMPAC. We also developed the MOLMOL program to show the MOPAC output in graphic representations.For the molecular mechanics calculations, we devised a new algorithm to generate ring conformers by corner flapping and wrote the CONFLEX program.The writing of another program for the prediction of the packing in molecular crystals is currently in progress, needing further cooperation among the present researchers.MOPAC, MOLMOL and CONFLEX have been distributed through Japan Chemistry Program Exchange.