Title: An attempt toward the generalized Langevin dynamics simulation
Author(s):

	B.Kim (Department of Physics, Changwon National University, Changwon 641-773, Korea; Department of Theoretical Studies, Institute for Molecular Science, Okazaki 444-8585, Japan) ,
	S.-H.Chong (Department of Theoretical Studies, Institute for Molecular Science, Okazaki 444-8585, Japan) ,
	R.Ishizuka (Department of Theoretical Studies, Institute for Molecular Science, Okazaki 444-8585, Japan) ,
	F.Hirata (Department of Theoretical Studies, Institute for Molecular Science, Okazaki 444-8585, Japan) ,

An attempt to generalize the Langevin dynamics simulation method is presented based on the generalized Langevin theory of liquids, in which the dynamics of both solute and solvent is treated by the generalized Langevin equations, but the integration of the equation of motion of solute is made in the manner similar to the ordinary molecular dynamics simulation with discretized time steps along a trajectory. A preliminary result is derived based on an assumption of the uniform solvent density. The result is regarded to be a microscopic generalization of the phenomenological Langevin theory for the harmonic oscillator immersed in a continuum solvent developed by Wang and Uhlenbeck.

Key words: generalized Langevin theory, MD simulation, RISM, 3D-RISM
PACS: 60