Interfacing continuum and molecular dynamics: An application to lipid bilayers

A new methodology is presented for interfacing atomistic molecular dynamics simulations with continuum dynamics, and the approach is then applied to a model lipid bilayer system. The technique relies on a closed feedback loop in which atomistic level simulations are coupled with continuum level mode ling. This approach allows for the examination of the trans-temporal and tr ans-spatial phenomena that occur in many biological systems, and nonequilib rium molecular dynamics are used to calculate the relevant transport coeffi cients that are required at the continuum level. It is found that for the m embrane system there is significant information transfer across disparate s patial and temporal regimes, resulting in significant nonlinear behavior. ( C) 2001 American Institute of Physics.