Molecular Dynamics and the Rouse Model - An Introduction to the ...

Introduction
Methods
Results
Summary
Appendix
Interesting Quantities (Rouse)
Verlet Algorithm
The Rouse Model
The Zimm Model
Some Topics Considered
Average Radius of Gyration:
Rg 2 = 1 ∑ npart
npart n=1
〈( R ⃗ n − R ⃗ 〉
G ) 2 End-to-end Distance: ∥R ⃗ ∥ ∥ ∥∥ ∥∥ ∑ 1N = N
n=1 ⃗r n∥
Diffusion Constant:
D G = k BT
Nζ
= 1 6t
〈‖⃗r i (t) −⃗r i (0)‖ 2〉
Relaxation Time: τ r ≃ Nb2
D G
ζ, (viscous) friction
coefficient
N, number of
monomers
k B , Boltzmann
constant
T , temperature
τ, relaxation time
Daniel Bridges, Dr. Aniket Bhattacharya
Molecular Dynamics and the Rouse Model