Diffusive langevin dynamics of model alkanes

Abstract The diffusive Langevin equation of motion is used to simulate the equilibrium for times up to 100 ns. Comparisons are made between the results obtained with an isolated molecule potential surface and with one modified to incorporate solvent effects.

[1]  Harold L. Friedman,et al.  Brownian dynamics: Its application to ionic solutions , 1977 .

[2]  H. Kramers.  Brownian motion in a field of force and the diffusion model of chemical reactions , 1940 .

[3]  Jean-Paul Ryckaert,et al.  Molecular dynamics of liquid n-butane near its boiling point , 1975 .

[4]  J. H. Weiner,et al.  Brownian dynamics study of a polymer chain of linked rigid bodies , 1979 .

[5]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[6]  D. Ermak,et al.  Brownian dynamics with hydrodynamic interactions , 1978 .

[7]  M. Fixman,et al.  Simulation of polymer dynamics. I. General theory , 1978 .

[8]  M. Karplus,et al.  Dynamics of folded proteins , 1977, Nature.

[9]  D. Chandler.  Rough hard sphere theory of the self‐diffusion constant for molecular liquids , 1975 .

[10]  John S. Rowlinson,et al.  Physics of simple liquids , 1968 .

[11]  P. Wolynes,et al.  Relaxation processes and chemical kinetics , 1978 .

[12]  Jeffrey S. Mogil,et al.  Plays , 1924, Female Characters in Fragmentary Greek Tragedy.

[13]  J. Hynes,et al.  Reactive dynamics for diffusive barrier crossing , 1978 .

[14]  R. London,et al.  Calculation of carbon-13 relaxation times and nuclear Overhauser enhancements in a hydrocarbon chain undergoing gauche-trans isomerism , 1977 .

[15]  D. Chandler,et al.  Theory of the hydrophobic effect , 1977 .

[16]  David Chandler,et al.  Statistical mechanics of isomerization dynamics in liquids and the transition state approximation , 1978 .

[17]  E. Helfand,et al.  Brownian dynamics study of transitions in a polymer chain of bistable oscillators , 1978 .

[18]  M. Fixman.  Simulation of polymer dynamics. II. Relaxation rates and dynamic viscosity , 1978 .

[19]  S. Chandrasekhar.  Stochastic problems in Physics and Astronomy , 1943 .

[20]  John A. Montgomery,et al.  Trajectory analysis of a kinetic theory for isomerization dynamics in condensed phases , 1979 .

[21]  D. Ermak.  A computer simulation of charged particles in solution. I. Technique and equilibrium properties , 1975 .

[22]  A. Szabó,et al.  Theory of NMR relaxation in macromolecules: Restricted diffusion and jump models for multiple internal rotations in amino acid side chains , 1978 .