Service interruption on Monday 11 July from 12:30 to 13:00: all the sites of the CCSD (HAL, Epiciences, SciencesConf, AureHAL) will be inaccessible (network hardware connection).
Skip to Main content Skip to Navigation
Journal articles

Velocity jump processes : an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations

Abstract : We propose a new route to accelerate molecular dynamics through the use of velocity jump processes allowing for an adaptive time-step specific to each atom-atom pair (2-body) interactions. We start by introducing the formalism of the new velocity jump molecular dynamics, ergodic with respect to the canonical measure. We then introduce the new BOUNCE integrator that allows for long-range forces to be evaluated at random and optimal time-steps, leading to strong savings in direct space. The accuracy and computational performances of a first BOUNCE implementation dedicated to classical (non-polarizable) force fields is tested in the cases of pure direct-space droplet-like simulations and of periodic boundary conditions (PBC) simulations using Smooth Particule Mesh Ewald. An analysis of the capability of BOUNCE to reproduce several condensed phase properties is provided. Since electrostatics and van der Waals 2-body contributions are evaluated much less often than with standard integrators using a 1fs timestep, up to a 400 % direct-space acceleration is observed. Applying the reversible reference system propagator algorithms (RESPA(1)) to reciprocal space (many-body) interactions allows BOUNCE-RESPA(1) to maintain large speedups in PBC while maintaining precision. Overall, we show that replacing the BAOAB integrator by the BOUNCE adaptive framework preserves a similar accuracy and leads to significant computational savings.
Complete list of metadata
Contributor : Pierre Monmarché Connect in order to contact the contributor
Submitted on : Saturday, October 12, 2019 - 2:01:50 PM
Last modification on : Thursday, March 31, 2022 - 8:20:02 AM

Links full text



Pierre Monmarché, Jeremy Weisman, Louis Lagardère, Jean-Philip Piquemal. Velocity jump processes : an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations. Journal of Chemical Physics, American Institute of Physics, 2020, 153, pp.024101. ⟨10.1063/5.0005060⟩. ⟨hal-02314428⟩



Record views