Molecular dynamics

Abstract

Molecular dynamics is a deterministic technique to solve the equation of motion of a system of N particles:

$$m_i v_i = f_i = m_i g + \sum\limits_j {f_{ij} } $$

((1))

where m _i , r_i and v_i are mass, position and velocity of particle i with i=1, … N and where the force between particle i and j is given through f_ij=-∇υ _ij by the pair potential v _ij which usually only depends on the distance r _ij between the centers of mass of the two particles.