The Journal of Computer Chemistry, Japan, Vol. 4, No. 4 (2005)

General Papers

• Development of Special Purpose Computers for Various Kinds of Chemical Simulations

  Umpei NAGASHIMA, Tohru SASAKI, Yasuaki OHTANI, Masamitsu UEHARA, Masaru TSUKADA and Kazuaki MURAKAMI

• A Platform System of Special Purpose Computers for Various Kinds of Chemical Simulations

  Tohru SASAKI and Kazuaki MURAKAMI

• Reconfigurable 3D-FFT Processor for the Car-Parrinello Method

  Tohru SASAKI, Kiyoshi BETSUYAKU, Takatoshi HIGUCHI and Umpei NAGASHIMA

• Development of a Special-Purpose Processor for Molecular Orbital Calculations

  Kenta NAKAMURA, Hiroaki HONDA, Hiroaki UMEDA, Harunobu KOMATSU and Kazuaki MURAKAMI

• Molecular Integrals Evaluated over Contracted Gaussian Functions

  Hiroaki HONDA and Shigeru OBARA

• Performance Evaluation of the Calculation Programs of Electron Repulsion Integrals

  Yuichi INADOMI, Shigeru OBARA and Umpei NAGASHIMA

• Parallel Fock Matrix Construction Algorithm for Molecular Orbital Calculation Specific Computer

  Hiroaki UMEDA, Yuichi INADOMI, Hiroaki HONDA and Umpei NAGASHIMA

• Performance Evaluation of Partially Direct SCF Method

  Yuichi INADOMI, Tohru SASAKI, Umpei NAGASHIMA and Kazuaki MURAKAMI

• Development of Xsi, An Integrated Environment for Virtual Screening and Drug Design

  Yuichiro INAGAKI

Reference Material

• Development of a Special Purpose Parallel Computer, Embedded High Performance Computer (EHPC) for the First Principles DVXa Calculations

  Tohru SASAKI and Umpei NAGASHIMA