Techniques and Applications of Langevin Dynamics Simulations

A review of Langevin dynamics simulations, with emphasis on the practical details, is presented. The topics include (i) parametrisation of the friction constant and related hydrodynamic theory; (ii) choice of algorithms and estimation of systematic and statistical error; (iii) calculation of transition rates from time correlation functions and the Kramers theory of barrier crossing; (iv) reorientational correlation functions; (v) application to lipid bilayers, including the analysis of NMR spin-lattice relaxation times from simulations. Topics (ii)-(iv) are illustrated with simulations of a particle in a harmonic potential, a particle in a bistable potential, and a dimer in a Maier-Saupe potential, respectively. The FORTRAN programs for these examples are included.

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