The Research Of The Generalized Homogenized High Precise Direct Integration In Molecular Dynamics

The task of this paper is to use Precise Time Step Integration Method (PTSIM) in the problem of Molecular Dynamics (MD), we have given the corresponding new precise integration format aiming at various of special circumstances. The method in this paper has outstanding advantages with accuracy and stability in solving homogeneous equation of dynamic equation.We have discussed the application of PTSIM in MD, given a new method of PTSIM aiming at the conservative system. This paper has given a new method of high precise direct. The method of homogenized high precise direct integration is to solve the problem of non-homogenous linear dynamic systems with Fourier serials. This new method has several advantages, such as avoiding the computation of the inverse matrices from which the HPD suffers, easier to generalize and implement. The result of the example shows that this method is more effective. This new method can reflect the molecular dynamics and the time step closer relations between the compliance.In this paper we have given the corresponding new precise integration format aiming at the different circumstances. We have analyzed the improvement of the precision and the efficiency. At the end of this paper we have given the example of the conservative system and the dissipation system, through the theoretical analysis and numerical example comparison, illustrates that the precise integration method applied in molecular dynamics is feasible and has advantages.