Special Stability Advantages of Position Verlet Over Velocity Verlet in Multiple-Timestep integration

We present an analysis that compares the use of Position Verlet versus Velocity Verlet for multiple-timestep integration. The numerical stability analysis presented for the impulse-Verlet splitting for a simple two-component harmonic oscillator shows that Position Verlet has enhanced stability with respect to the largest allowable timestep for cases where an ample separation of timescales exists. Numerical investigations confirm the advantages of the Position Verlet scheme when used for the fastest timescales of the system. Applications to a biomolecule, a solvated protein, for both Newtonian and Langevin dynamics echo these trends over large outer-timestep regimes.

Click to go back to the publication list