Pushing the limits of Multiple-Timestep Strategies for Polarizable Point Dipole Molecular Dynamics

Louis Lagardère (1, 2) , Félix Aviat (3) , Jean-Philip Piquemal (3, 4)

1 IP2CT - Institut Parisien de Chimie Physique et Théorique
2 ISCD - Institut des Sciences du Calcul et des Données
3 LCT - Laboratoire de chimie théorique
4 IUF - Institut universitaire de France

We propose an incremental construction of multi-timestep integrators to accelerate polarizable point dipole molecular dynamics while preserving sampling efficiency. We start by building various integrators using frequency-driven splittings of energy terms and a Velocity-Verlet evaluation of the most rapidly varying forces, and compare a standard dual bonded/non-bonded split to a 3-groups split dividing non-bonded forces (including polarization) into short- and long-range levels. We then introduce new approaches by coupling these splittings to Langevin Dynamics and to Leimkuhler's BAOAB integrator to reach larger timesteps of 6~fs for long-range forces maintaining accuracy. We further increase sampling efficiency by: i) accelerating the polarization evaluation using a fast/non-iterative Truncated Conjugate Gradient (TCG-1) as short-range solver; ii) pushing the outer timestep to 10~fs using hydrogen mass repartitioning. Finally, our Tinker-HP implementation of BAOAB-RESPA1-Langevin integrators demonstrates a 4 to 7-fold acceleration over standard 1~fs integration while preserving the evaluation of static and dynamical properties.

Mots clés: multi-timestep; molecular dynamics integrator; Langevin dynamics; Molecular dynamics; Polarizable force fields; Polarizable force field AMOEBA; RESPA; BAOAB

Domaines: Chimie théorique et/ou physique

Louis Lagardère, Félix Aviat, Jean-Philip Piquemal. Pushing the limits of Multiple-Timestep Strategies for Polarizable Point Dipole Molecular Dynamics. Journal of Physical Chemistry Letters, 2019, 10 (10), pp.2593−2599. ⟨10.1021/acs.jpclett.9b00901⟩. ⟨hal-02119888⟩