Computational Techniques in Theoretical Physics
Section 14
Molecular Dynamics:
Integration schemes


 Key Point
Molecular Dynamics:
Motions of subunits (normally atoms) of one or more "molecules".
Two kinds of motions: Definition: Applications: Equations of motions in molecular dynamics:
Integration Schemes
Solving differential equations is one of the major topics in numerical analysis. Several algorithms particularly suitable for molecular dynamics will be introduced. Runge-Kutta method

This is a very straightforward but less accurate method.

Verlet algorithm

This algorithm is particularly suited for molecular dynamics. It has been widely used in many areas from simulation of liquids and solids to biological molecules.

Symplectic algorithms