Adaptive smoothed molecular dynamics for multiscale modeling

In the smoothed molecular dynamics (SMD), the high frequency modes are eliminated from the motion of atoms to enlarge the time step significantly. In some situations, however, rearrangements or atoms disorder may occur. Hence, it is desirable to use MD in localized regions to capture the interesting high frequency motion, while use SMD elsewhere to save the computational cost. In this paper, an adaptive smoothed molecular dynamics (ASMD) is developed. During the simulation process, if the high frequency motions of atoms are dominant in a region, the background grid in the region is refined hierarchically until it is able to capture the high frequency motion of the atoms. (C) 2009 Elsevier B.V. All rights reserved.