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

Introduction
Methods
Results
Summary
Appendix
Verlet Algorithm
The Rouse Model
The Zimm Model
Some Topics Considered
Verlet Algorithm is ”numerical integration” of motion eqns.
Next position ⃗r(t + δt) ”future” determined by
current position ⃗r(t) and acceleration ⃗a(t): t ⇒ ”now”
previous position ⃗r(t − δt): t − δt ⇒ ”past”
⃗r(t + δt) = ⃗r(t) + δt⃗v(t) + 1 2 δt2 ⃗a(t) + ...
⃗r(t − δt) = ⃗r(t) − δt⃗v(t) + 1 2 δt2 ⃗a(t) + ...
The Verlet Algorithm
⃗r(t + δt) = 2⃗r(t) −⃗r(t − δt) + δt 2 ⃗a(t) + ...
Daniel Bridges, Dr. Aniket Bhattacharya
Molecular Dynamics and the Rouse Model