A working definition of molecular dynamics (MD) simulation is technique by which one generates the atomic trajectories of a system of N particles by numerical integration of Newton’s equation of motion, for a specific interatomic potential, with certain initial condition (IC) and boundary condition (BC).


Global Error Unit System Jones Potential Local Truncation Error Symplectic Integrator 
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Copyright information

© Springer 2005

Authors and Affiliations

  • Ju Li
    • 1
  1. 1.Department of Materials Science and EngineeringOhio State UniversityColumbusUSA

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