3 papers
physics.chem-ph2025
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
Côme Cattin, Thomas Plé, Olivier Adjoua +3
We present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network wh…
physics.chem-ph2025
The Q-AMOEBA (CF) Polarizable Potential
Nastasia Mauger, Thomas Plé, Louis Lagardère +2
We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment…
physics.comp-ph2024
Velocity Jumps for Molecular Dynamics
Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua +3
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 La…