2 papers
physics.chem-ph2026
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…
physics.comp-ph2025
A Set of Tutorials for the LAMMPS Simulation Package
Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger +1
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parall…