液体構造の計算機シミュレーション

抄録

Computer simulation of molecular systems represented by Molecular Mechanics, Monte Carlo (MC) and Molecular Dynamics (MD) simulations have become more and more powerful tools thanks to the development of fast computers. The MC and MD methods, which can be employed for liquid systems, are described in comparison with each other. The Ewald method essentially needed for calculating the Coulombic potentials and forces is explained. For MD simulation of polyatomic rigid molecules, Euler's equation has to be used and a special technique called the quanternion method is usually invoked. For these simulations, the validity of pair potentials holds the key to reproducibility of the real systems.