1989 Fiscal Year Final Research Report Summary
Cooperative Development of Molecular Calculation Softwares for Super High-speed Workstations
| Project/Area Number |
01044041
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| Research Category |
Grant-in-Aid for international Scientific Research
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| Allocation Type | Single-year Grants |
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| Section | Joint Research |
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| Research Institution | University of Tokyo |
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Principal Investigator |
HIRANO Tsuneo University of Tokyo Associate Professor, 工学部, 助教授 (40011027)
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| Co-Investigator(Kenkyū-buntansha) |
CLARK Tim University of Erlangen Associate Professor, 有機化学研究所, 助教授
VON Schleyer Paul University of Erlangen Professor, 有機化学研究所, 教授
OSAWA Eiji University of Hokkaido Associate Professor, 理学部, 助教授 (40001763)
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| Project Period (FY) |
1989
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| Keywords | Workstation / Software / Molecular Orbital Calculation / Molecular Mechanics / UNIX / MOPAC / Software development / ソフトウェア開発 |
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| Research Abstract |
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.
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Research Products
(6 results)
