GENERALIZED LANGEVIN DYNAMICS SIMULATION - NUMERICAL-INTEGRATION AND APPLICATION OF THE GENERALIZED LANGEVIN EQUATION WITH AN EXPONENTIAL MODEL FOR THE FRICTION KERNEL

Authors
WAN SZ WANG CX SHI YY
Citation
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
Citations number
22
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular physics → ACNP
ISSN journal
00268976
Volume
93
Issue
6
Year of publication
1998
Pages
901 - 912
Database
ISI
SICI code
0026-8976(1998)93:6<901:GLDS-N>2.0.ZU;2-4
Abstract
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.