Equation‐free methods for molecular dynamics: a lifting procedure

We present a lifting procedure for the initialization of molecular dynamics simulations of dense fluids in the context of equation‐free computing. As the macroscopic system description we use a smooth representation of the density and velocity profile using a kernel density estimation, of which the dimensionality is reduced via a spline fit. The proposed initialization procedure generates initial atom positions on a grid, as well as initial velocities, such that the desired macroscopic density and velocity profiles are well approximated. We illustrate the approach on a model problem, and point out some inherent caveats in the design of good lifting operators for molecular dynamics. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)