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Quantum Chemical Simulation: The Next Generation

Quantum Molecular Interaction Analysis

Nano-scale Device Simulation

Fluid Dynamics Simulation: The Next Generation

Structural Analysis: The Next Generation

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High-Performance Computing Middleware

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Collabolative Research Center of Frontier Simulation Software for Industrial ScienceInstitute of Industrial Science, University of Tokyo4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan

Quantum Chemical Simulation:The Next Generation




Software
Researchers


Currently available softwares
ProteinDF
2004-06-21 ver. 0.9.11 Programs of the post processing were modified.
    We modified the program when the diis method was used together with the damping method.
    Time-measurement program was modified.
    We modified the program of restart function.
    We renewed the user's manual
2004-04-12   We fixed the error of the graphics tool program about the isosurface drawing.
2004-02-10 ver.0.9.10 Parallel version of ProteinDF which uses the mpi library was released.
    We modified the UKS calculation routin
    Molecular integrals routine became faster.
    We added the function using the dummy charges.
    We corrected the memory leak in SCF calculation.
    We modified the program of diis treatment in ROKS calculation.
2003-06-13 ver.0.9.9 ProteinDF was released.
Hierarchical parallel version of QCLO
2004-06-30 ver.0.1 PDBDataTool was released.
PDBDataTool
2004-06-21 ver.0.1 PDBDataTool was released.
ProteinMD
2004-06-30 ver.0.1 PDBDataTool was released.







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