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

Research Project

Project/Area Number 01044041
Research Category

Grant-in-Aid for international Scientific Research

Allocation TypeSingle-year Grants
SectionJoint Research
Research InstitutionUniversity of Tokyo

Principal Investigator

HIRANO Tsuneo  University of Tokyo Associate Professor, 工学部, 助教授 (40011027)

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)
Project Period (FY) 1989
Project Status Completed (Fiscal Year 1989)
Budget Amount *help
¥3,000,000 (Direct Cost: ¥3,000,000)
Fiscal Year 1989: ¥3,000,000 (Direct Cost: ¥3,000,000)
KeywordsWorkstation / Software / Molecular Orbital Calculation / Molecular Mechanics / UNIX / MOPAC / Software development / ソフトウェア開発
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.

Report

(1 results)
  • 1989 Final Research Report Summary
  • Research Products

    (6 results)

All Other

All Publications (6 results)

  • [Publications] 平野恒夫: "MOPAC Ver.5について" JCPE NEWSLETTER. 1,No3. 34-39 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] 平野恒夫: "MOLMOL:A program for Rapid Representation of Molecular Orbitals Calculated by MOPAC" JCPE NEWSLETTER. 1,No2. 30-30 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] Hitoshi Goto,Eiji Osawa: "CONFLEX(Generation of Ring Conformers by Corner Flapping Algorithm)" JCPE NEWSLETTER. 1,No3. 61-61 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] Tsuneo Hirano: "MOPAC Ver.5" JCPE NEWSLETTER. 1, No.3. 34-39 (1989)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] Tsuneo Hirano: "MOLMOL: A Program for Rapid Representation of Moleculr Orbitals Calculated by MOPAC" JCPE NEWSLETTER. 1, No.2. 30-30 (1989)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] Hitoshi Goto and Eiji Osawa: "CONFLEX" JCPE NEWSLETTER. 1, No.3. 61-61 (1989)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary

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Published: 1989-04-01   Modified: 2016-04-21  

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