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    • 5. 发明申请
    • Molecular simulation method and apparatus
    • 分子模拟方法和装置
    • US20070061119A1
    • 2007-03-15
    • US11520588
    • 2006-09-14
    • Jiro ShimadaHiroaki Fukunishi
    • Jiro ShimadaHiroaki Fukunishi
    • G06G7/48G06G7/58
    • G16B15/00G16C10/00
    • In molecular simulation including the step of calculating non-bonding interactions in a system having particles with electric charges, using a multigrid method, upon determining the electric charges at grid points in a coarser grid of a higher level that is one step higher than the level to be observed, when a pair of grid points in the observed level, or a pair of particles in the observed level, both coincide with the grid points of the grid of the higher level, the charges at the grid points of the higher level are determined so that the energy of the pair in the higher level becomes equal to the correct energy value in the observed level.
    • 在分子模拟中,包括在具有电荷的粒子的系统中计算非结合相互作用的步骤,使用多栅格方法,在确定比水平高一级的较高级别的较粗糙的网格中的网格点处的电荷时, 要观察的是,当观察到的水平的一对网格点或观察到的水平面上的一对粒子都与较高层次的网格的网格点一致时,较高层的网格点的电荷为 确定该对的能量在上一级变得等于所观测水平的正确能量值。