5 papers · 1 filter
fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPS
Yifan Li, Axel Gomez, Kehan Cai +10
Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical sys…
Have you tried turning it off and on again? Stochastic resetting for enhanced sampling
Ofir Blumer, Barak Hirshberg
Molecular dynamics simulations are widely used across chemistry, physics, and biology, providing quantitative insight into complex processes with atomic detail. However, their limi…
Short-Time Infrequent Metadynamics for Improved Kinetics Inference
Ofir Blumer, Shlomi Reuveni, Barak Hirshberg
Infrequent Metadynamics is a popular method to obtain the rates of long timescale processes from accelerated simulations. The inference procedure is based on rescaling the first-pa…
Accelerating Molecular Dynamics through Informed Resetting
Jonathan R. Church, Ofir Blumer, Tommer D. Keidar +3
We present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation…
Inference of non-exponential kinetics through stochastic resetting
Ofir Blumer, Shlomi Reuveni, Barak Hirshberg
We present an inference scheme of long timescale, non-exponential kinetics from Molecular Dynamics simulations accelerated by stochastic resetting. Standard simulations provide val…