Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration.

Abstract

In order to accelerate molecular dynamics simulations using polarizable force fields, we combine a new extended Lagrangian approach that eliminates the self-consistent field step (iEL/0-SCF) with a stochastic integration scheme that allows for a long time step using a multiple time scale algorithm (SIN(R)). We consider different algorithms for the combined scheme that places different components of the nonbonded forces into different time scales, as well as splitting individual nonbonded forces across time scales, to demonstrate that the combined method works well for bulk water as well as for a concentrated salt solution, aqueous peptide, and solvated protein. Depending on system and desired accuracy, the iEL/0-SCF and SIN(R) combination yields lower bound computational speed-ups of ∼6-8 relative to a molecular dynamics Verlet integration using a standard SCF solver implemented in the reference program TINKER 8.1. The combined approach embodies a significant advance for equilibrium simulations in the canonical ensemble of many-body potential energy surfaces for condensed phase systems with speed-ups that exceed what is possible by either method alone.