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It was recently demonstrated that a simple Monte Carlo (MC) algorithminvolving the swap of particle pairs dramatically accelerates the equilibriumsampling of simulated supercooled liquids. We propose two numerical schemesintegrating the efficiency of particle swaps into equilibrium moleculardynamics (MD) simulations. We first develop a hybrid MD/MC scheme combiningmolecular dynamics with the original swap Monte Carlo. We implement this hybridmethod in LAMMPS, a software package employed by a large community of users.Secondly, we define a continuous time version of the swap algorithm where boththe positions and diameters of the particles evolve via Hamilton's equations ofmotion. For both algorithms, we discuss in detail various technical issues aswell as the optimisation of simulation parameters. We compare the numericalefficiency of all available swap algorithms and discuss their relative merits.

Efficient swap algorithms for molecular dynamics simulations of equilibrium supercooled liquids