**************** The 10th., Lab Seminar ****************************

Date: Mon, July 23, 2007  PM 1:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Norio Takenaka

Title: Modeling real dynamics in the coarse-grained representation of condensed
phase systems
Sergei Izvekov and Gregory A. Voth
Journal of Chemical Physics 125, 151101(2006)

Abstract:
 This work presents a systematic mulitscale methodology to provide 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. Izekov 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.

*******************************************************************