5 papers
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…
Adaptive Resetting for Informed Search Strategies and the Design of Non-equilibrium Steady-states
Tommer D. Keidar, Ofir Blumer, Barak Hirshberg +1
Stochastic resetting, the procedure of stopping and re-initializing random processes, has recently emerged as a powerful tool for accelerating processes ranging from queuing system…
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…