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

合作开发超高速工作站分子计算软件

• 批准号: 01044041
• 负责人: HIRANO Tsuneo
• 金额: $ 1.92万
• 依托单位: University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for international Scientific Research
• 财政年份: 1989
• 资助国家: 日本
• 起止时间: 1989 至 无数据
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-01044041/
• 关键词: Workstation; Software; Molecular Orbital Calculation; Molecular Mechanics; UNIX; MOPAC; Software development; ソフトウェア開発

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.

监督合作研究开发适用于超高速工作站电脑的软件。半经验分子轨道计算包MOPAC已转换为UNIX System V和4.3 BSD，以便在高速计算机上运行。特别是在德国，对AMPAC程序包进行了矢量化，使程序VAMPAC的速度提高了一百倍。我们还开发了MOLMOL程序，以图形表示MOPAC的输出。在分子力学计算中，我们设计了一种新的角扑生成环状构象的算法，并编写了conlex程序。目前正在编写另一个预测分子晶体中堆积的程序，需要现有研究人员之间的进一步合作。MOPAC、MOLMOL和CONFLEX通过日本化学项目交流中心分发。