A multiple-time step (MTS) integration for biological molecular dynamics simulations was presented. The method applies a Trotter factorization of the Liouville operator based on the position-Verlet (VP) scheme to Newtonian and Langevin dynamics. Stable trajectories were obtained for outer time steps upto 12 fs and corresponding speedup ratios of 5 with modest Langevin forces. The PV scheme offers stability advantages at large medium steps and is similar to empirical nonlinear functions and theoretical one-dimensional harmonic oscillator.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry