Modeling real dynamics in the coarse-grained representation of condensed phase systems
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- Sergei Izvekov
- University of Utah Center for Biophysical Modeling and Simulation and Department of Chemistry, , Salt Lake City, Utah 84112-0850
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- Gregory A. Voth
- University of Utah Center for Biophysical Modeling and Simulation and Department of Chemistry, , Salt Lake City, Utah 84112-0850
説明
<jats:p>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.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 125 (15), 151101-, 2006-10-16
AIP Publishing
