Method
Molecular dynamics applied to materials
Research and innovation REF: RE136 V1
Method
Molecular dynamics applied to materials

Authors : Charlotte BECQUART, Michel PEREZ

Publication date: January 10, 2010, Review date: June 1, 2015 | Lire en français

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2. Method

2.1 Equations of motion

Classical molecular dynamics (MD) is based on Newtonian mechanics: the properties of a set of atoms or particles are determined by studying the trajectory of each particle over time. To do this, the laws of classical mechanics are applied to atoms, which are assimilated to a point mass. For all atoms i in a system, the classical equations of motion are solved simultaneously:

f→i=mia→i

where

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