Simple molecular dynamics

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In this tutorial we will run a very simple MD simulation with TurboGAP. We will melt a diamond lattice and then quench the liquid down to room temperature to make amorphous carbon. In this tutorial we will not care about pressure.

Prerequisites for this tutorial

  • A TurboGAP installation
  • An ASE installation

Optional

  • VMD (for visualization, ASE can handle visualization but it's slow)


Setting up the initial configuration