Modeling Real Dynamics in the Coarse-grained Representation of Condensed Phase Systems

TitleModeling Real Dynamics in the Coarse-grained Representation of Condensed Phase Systems
Publication TypeJournal Article
Year of Publication2006
AuthorsIzvekov, S, Voth, GA
JournalJ Chem Phys
Volume125
Pagination151101
Keywords*Computer Simulation Diffusion *Models, Chemical *Phase Transition Quantum Theory
Abstract

This work presents a systematic multiscale methodology to provide a more faithful representation of real dynamics in coarse-grained molecular simulation models. The theoretical formalism is based on the recently developed multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B. 109, 2469 (2005); J. Chem. Phys. 123, 134105 (2005)] and relies on the generalized Langevin equation approach and its simpler Langevin equation limit. The friction coefficients are determined in multiscale fashion from the underlying all-atom molecular dynamics simulations using force-velocity and velocity-velocity correlation functions for the coarse-grained sites. The diffusion properties in the resulting CG Brownian dynamics simulations are shown to be quite accurate. The time dependence of the velocity autocorrelation function is also well-reproduced relative to the all-atom model if sufficient resolution of the CG sites is implemented.

DOI10.1063/1.2360580