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

监督合作研究，开发适用于超高速工作站计算机的软件。半经验分子轨道计算软件包MOPAC已转换为UNIX System V和4.3 BSD，可在高速计算机上运行。特别是在德国，已经进行了AMPAC程序包的矢量化，以给出快百倍的程序VAMPAC。我们还开发了MOLMOL程序，以图形形式显示MOPAC的输出结果。对于分子力学计算，我们设计了一种新的通过角扇生成环状构象的算法，并编写了CONFLEX程序。另一个预测分子晶体中堆积的程序正在编写中，需要进一步的合作。MOPAC，MOLMOL和CONFLEX已通过日本化学计划交换分发。

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.