92 citations · 92 across the 1 of their papers we have counts for
3 papers
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems
Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly +9
We present the extension of the Tinker-HP package (Lagardère et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamic…
Velocity jump processes : an alternative to multi-timestep methods for faster and accurate molecular dynamics simulations
Pierre Monmarché, Jérémy Weisman, Louis Lagardère +1
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) inter…
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms
Benjamin Stamm, Louis Lagardère, Étienne Polack +2
In this work, we provide the mathematical elements we think essential for a proper understanding of the calculus of the electrostatic energy of point-multipoles of arbitrary order…