From Molecular Dynamics to Dissipative Particle Dynamics

Eirik G. Flekkøy; Peter V. Coveney

doi:10.1103/PhysRevLett.83.1775

From Molecular Dynamics to Dissipative Particle Dynamics

Eirik G. Flekkøy and Peter V. Coveney

Phys. Rev. Lett. 83, 1775 – Published 30 August 1999

Abstract

A procedure is introduced for deriving a coarse-grained dissipative particle dynamics from molecular dynamics. The rules of the dissipative particle dynamics are derived from the underlying molecular interactions, and a Langevin equation is obtained that describes the forces experienced by the dissipative particles and specifies the associated canonical Gibbs distribution for the system.

Received 6 November 1998

DOI:https://doi.org/10.1103/PhysRevLett.83.1775

Authors & Affiliations

Eirik G. Flekkøy¹ and Peter V. Coveney²

¹Department of Physics, University of Oslo, P.O. Box 1048 Blindern, 0316 Oslo, Norway
²Centre for Computational Science, Queen Mary and Westfield College, University of London, Mile End Road, London E1 4NS, United Kingdom