Dissipative particle dynamics: a useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations.
We discuss dissipative particle dynamics as a thermostat to molecular dynamics, and highlight some of its virtues: (i) universal applicability irrespective of the interatomic potential; (ii) correct and unscreened reproduction of hydrodynamic correlations; (iii) stabilization of the numerical integration of the equations of motion; and (iv) the avoidance of a profile bias in boundary-driven nonequilibrium simulations of shear flow. Numerical results on a repulsive Lennard-Jones fluid illustrate our arguments.
Soddemann
Thomas
T
Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany.
Dünweg
Burkhard
B
Kremer
Kurt
K