Replica-exchange molecular dynamics simulation for supercooled liquids

Computational efficiency of the replica-exchange method is examined for calculating thermodynamic properties of a Lennard-Jones binary mixture in highly supercooled states. By use of the replica-exchange molecular dynamics method, we find improvements in generating accurate canonical distributions at temperatures down to $T\simeq0.45$, at which extremely long simulations are required via usual canonical molecular dynamics simulations.