Comments on “Open boundary molecular dynamics” by R. Delgado-Buscalioni, J. Sablić and M. Praprotnik

Abstract

In their paper, Delgado-Buscalioni et al. (Eur. Phys. J. Special Topics, this issue, 2015, doi: 10.1140/epjst/e2015-02415-x) discuss a methodology for implementing open boundaries in molecular dynamics simulations through an outer “boundary layer” that manipulates exiting and entering particles to enforce the targeted statistical properties in the main simulation domain. Here we comment on the relation of the approach to the adaptive resolution technology “AdResS”, on the respective roles of volume and area averages in flux coupling techniques, and on the possibility of coupling MD simulations to a fluctuating hydrodynamics code.