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:

{\vec{f}}_{i} = m_{i} {\vec{a}}_{i}

where

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Bibliography

(1) - VERLET (L.) - Computer « experiments » on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. - Phys. Rev., 98, p. 159 (1967).
(2) - VERLET (L.) - Computer « experiments » on classical fluids. II. Equilibrium correlation functions....

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