Abstract
AbstractIn this chapter, we will focus on how to build a molecular dynamics (MD) simulation program using three important parameters for an atom: forces, velocities and positions. There are many different equations available for calculating the parameters of an atom in an MD simulation program, depending on the level of the accuracy that we would like to achieve and the type of the molecular system that we are studying. Besides that, there are also different methods developed over the years to improve the accuracy of the integrated parameters.KeywordsHost Electron DensityVelocity Verlet MethodElectromigration ForceNeighbor ListPair PotentialThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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