Title Page

     Acknowledgements

     Installation notes

1. Introduction
   
   • How to use Democritus
   • Atomic Theory
     • About Democritus
   
   
2. Molecular Dynamics
   • What is Molecular Dynamics?
     • Statistical mechanics
       • Ensemble averages
       • Correlation functions
         • Calculating correlation functions
       • Fluctuations
       • Distribution functions
     
     
   • How is Molecular Dynamics done?
     • Newton's equations of motion
       • Lennard-Jones potential
         • Shifted force potential
       • Integration algorithms
         • Basic Verlet algorithm
         • Verlet Leapfrog algorithm
         • Velocity Verlet algorithm
     • Periodic boundary condition
     • Temperature scaling
     
     
   • Calculations using Molecular Dynamics
     • The radial distribution function (RDF)
     • The mean square displacement (MSD)
       • The mean squared dislacement and the velocity auto-correlation function
     • The velocity auto-correlation function (VAC)
   
   
3. Experiments
   • Temperature and Kinetic Energy
   • Forming a crystal
   • Condensation
   • Radial distribution function
   • Mean square displacement
   • Velocity autocorrelation function
   • Pressure and Density
   • Pressure and Temperature