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An attempt toward the generalized Langevin dynamics simulation
B. Kim, Song‐Ho Chong, Ryosuke Ishizuka, Fumio Hirata
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Abstract
An attempt to generalize the Langevin dynamics simulation method is presented based on the generalized \nLangevin theory of liquids, in which the dynamics of both solute and solvent is treated by the generalized \nLangevin equations, but the integration of the equation of motion of solute is made in the manner similar to \nthe ordinary molecular dynamics simulation with discretized time steps along a trajectory. A preliminary result \nis derived based on an assumption of the uniform solvent density. The result is regarded to be a microscopic \ngeneralization of the phenomenological Langevin theory for the harmonic oscillator immersed in a continuum \nsolvent developed by Wang and Uhlenbeck.