大規模系のための汎用分子動力学統合システムTACPACK2000の開発 その3　システム化技術

南 多善; 増田 裕寿; 三井 崇志; 佐々木 幹夫; 三上 益弘; 篠田 渉; 劉 子敬; 川田 正晃; 池庄司 民夫; 森川 良忠; 小川 浩; 田中 真悟; 寺倉 清之

doi:10.11545/ciqs.tokusi.0.J25.0

24th Symposium on Chemical Information and Computer Sciences

DOI https://doi.org/10.11545/ciqs.tokusi.0.J25.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Japan Chemistry Program Exchange, Japanese Society for Information and Systems in Education (Approaval)

Oral Session

Development of General Purpose Molecular Dynamics Simulation System TACPACK 2000 III - Systematization technologies -

*Kazuyoshi Minami, Hirotoshi Masuda, Takashi Mitsui, Mikio Sasaki, Masuhiro Mikami, Wataru Shinoda, Chin Liew Chie, Masaaki Kawata, Tamio Ikeshoji, Yoshitada Morikawa, Hiroshi Ogawa, Shingo Tanaka, Kiyoyuki Terakura

Author information

*Kazuyoshi Minami
Fujitsu Limited
Hirotoshi Masuda
Fujitsu Limited
Takashi Mitsui
Fujitsu Limited
Mikio Sasaki
Saila System Inc.
Masuhiro Mikami
National Institute of Advanced Industrial Science and Technology
Wataru Shinoda
National Institute of Advanced Industrial Science and Technology
Chin Liew Chie
National Institute of Advanced Industrial Science and Technology
Masaaki Kawata
National Institute of Advanced Industrial Science and Technology
Tamio Ikeshoji
National Institute of Advanced Industrial Science and Technology
Yoshitada Morikawa
National Institute of Advanced Industrial Science and Technology
Hiroshi Ogawa
National Institute of Advanced Industrial Science and Technology
Shingo Tanaka
National Institute of Advanced Industrial Science and Technology
Kiyoyuki Terakura
National Institute of Advanced Industrial Science and Technology

Keywords: Molecular dynamics method, Complex material, Large scaled system

CONFERENCE PROCEEDINGS FREE ACCESS

Pages J25

Details

Abstract

The TACPACK2000 system consists of general purpose molecular dynamics simulators for large scale system of complicated materials such as biopolymer, organic crystal, liquid crystal, polymers, semiconductor, metal and alloy and ceramics and integration system for the simulators. In this presentation, the systematization technologies of the integration system are described. In the database management technology, we have developed the new technology using XML(eXtensible Markup Language) to control uniformly the data composed of molecular structure, crystal structure , potential and pseudopotential function etc. Also in the plug-in function, we have developed the software technologies for program restoration / deletion function to this system, compilation linkage functions of the program and automatic generation function of parameters input screen.

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