128 An attempt for an efficient MD analysis
Details
An attempt for an efficient method to select a time step for velocity Verlet algorithm, popular for molecular dynamics (MD) analysis, is presented. The idea of the method is based on the analogy between the MD analysis and the digital random vibration analysis, on the standpoint that atoms are in resonance at the lattice frequency. The proposed method showed to be about 4 times efficient compared with the empirical method for the cases of canonical ensemble of Fe and Cu.
