GENERALIZED LANGEVIN DYNAMICS SIMULATION - NUMERICAL-INTEGRATION AND APPLICATION OF THE GENERALIZED LANGEVIN EQUATION WITH AN EXPONENTIAL MODEL FOR THE FRICTION KERNEL
Sz. Wan et al., GENERALIZED LANGEVIN DYNAMICS SIMULATION - NUMERICAL-INTEGRATION AND APPLICATION OF THE GENERALIZED LANGEVIN EQUATION WITH AN EXPONENTIAL MODEL FOR THE FRICTION KERNEL, Molecular physics, 93(6), 1998, pp. 901-912
An efficient procedure is introduced for a generalized Langevin dynami
cs simulation when the exponential model is taken for the friction ker
nel. The leap frog algorithm is used for numerical integration of the
generalized Langevin equation. Simulation with this model has been per
formed on a cyclic undecapeptide, cyclosporin A (CPA). By comparison w
ith the results obtained from previous simulations, the method proves
to be reliable and efficient in the simulation of CPA.