Velocity Jumps for Molecular Dynamics

TL;DR

The paper introduces JUMP, a novel molecular dynamics integrator that accelerates simulations by combining Langevin diffusion with velocity resampling, maintaining accuracy while significantly improving computational efficiency.

Contribution

It presents a new hybrid integrator framework, JUMP, that replaces long-range interactions with velocity resampling, enhancing speed and avoiding resonance issues in molecular dynamics simulations.

Findings

JUMP achieves faster simulation speeds compared to traditional methods.

Implementation in GPU-accelerated Tinker-HP shows significant performance improvements.

JUMP maintains key dynamical properties like the diffusion constant.

Abstract

We introduce the Velocity Jumps approach, denoted as JUMP, a new class of Molecular dynamics integrators, replacing the Langevin dynamics by a hybrid model combining a classical Langevin diffusion and a piecewise deterministic Markov process, where the expensive computation of long-range pairwise interactions is replaced by a resampling of the velocities at random times. This framework allows for an acceleration in the simulation speed while preserving sampling and dynamical properties such as the diffusion constant. It can also be integrated in classical multi-timestep methods, pushing further the computational speedup, while avoiding some of the resonance issues of the latter thanks to the random nature of jumps. The JUMP, JUMP-RESPA and JUMP-RESPA1 integrators have been implemented in the GPU-accelerated version of the Tinker-HP package and are shown to provide significantly enhanced performances compared to their BAOAB, BAOAB-RESPA and BAOAB-RESPA1 counterparts respectively.