Constraint method for deriving nonequilibrium molecular dynamics equations of motion.

Abstract

A procedure for developing non-Hamiltonian equations of motion for constrained systems is given. It is shown that such constraints can be used to mimic common statistical systems, both equilibrium (e.g., constant temperature) and nonequilibrium (e.g., shear flow, heat flow), and the procedure is suited for molecular dynamics computer simulations. The method is demonstrated with isokinetic shear flow, in bulk and slit geometries, which illustrates its flexibility. Results for the shear viscosity are in agreement with previously published results.