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Contents
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Introduction
Thermostats
Theory
Implementation
Pressure controls
Theory
Implementation
Integration of the equations of motion
Gear predictor-corrector algorithm
Verlet algorithm
Calculation of energies and forces
The Lennard-Jones potential
The Embedded-Atom-Method
The setup of the simulation
Results
Conclusion
Bibliography
The Code
List of animations (these are also accessible within the document)
Setup of the Simulation
Run
Cu and Ar atoms after 100ps
Only Cu atoms after 100ps
