Development of Gromacs Support Program: GISP

• MORI Kazuki

  Graduate School of Engineering, Yokohama National University,79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan Graduate School of Engineering, Yokohama National University,79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan

• KABASHIMA Tomohiro

  Science and Engineering Systems Division, ITOCHU Techno-Solutions Corporation,Kasumigaseki 3-chome, Chiyoda-ku, Tokyo 100-6080, Japan Science and Engineering Systems Division, ITOCHU Techno-Solutions Corporation,Kasumigaseki 3-chome, Chiyoda-ku, Tokyo 100-6080, Japan

• MINAMOTO Satoshi

  Science and Engineering Systems Division, ITOCHU Techno-Solutions Corporation,Kasumigaseki 3-chome, Chiyoda-ku, Tokyo 100-6080, Japan Science and Engineering Systems Division, ITOCHU Techno-Solutions Corporation,Kasumigaseki 3-chome, Chiyoda-ku, Tokyo 100-6080, Japan

• TAMAKI Teppei

  Graduate School of Engineering, Yokohama National University,79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan Graduate School of Engineering, Yokohama National University,79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan

• UEDA Kazuyoshi

  Graduate School of Engineering, Yokohama National University,79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan Graduate School of Engineering, Yokohama National University,79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan

Bibliographic Information

Other Title

• Gromacsのための計算支援ソフトGISPの開発
• Gromacs ノ タメ ノ ケイサン シエン ソフト GISP ノ カイハツ

Abstract

We have developed a supporting program for the molecular dynamics (MD) simulation program, Gromacs. This program, named GISP (Gromacs Input-file Supporting Programs), allows us to make gromacs's input files and to run MD simulation using not command lines but graphical user interface (GUI). In addition, the GISP program can easily analyze the resulting output files after MD simulation. GISP has a good scalability because it is coded by python. We think that GISP is useful for the beginner of MD to start their simulation, and will be good for teachers who want to teach MD simulation in universities or education institutions. The GISP program package will be provided free of charge.

Journal

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 11 (2), 98-103, 2012

  Society of Computer Chemistry, Japan

Keywords

• 窶・romacs
• GISP
• Molecular dynamics simulation
• Python

Details

• CRID: 1390282680156039808
• NII Article ID: 130001908172
• NII Article ID: 40019564488
• NII Book ID: AA11657986
• DOI: 10.2477/jccj.2011-0018
• ISSN: 13473824
• ISSN: 13471767
• NDL BIB ID: 024235442
• Web Site: http://id.ndl.go.jp/bib/024235442
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I024235442
• Web Site: https://www.jstage.jst.go.jp/article/jccj/11/2/11_2011-0018/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed