Simple molecular dynamics
Revision as of 06:56, 24 April 2021 by Miguel Caro (talk | contribs)
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
- Numpy
Optional
- gnuplot (for plotting)
- VMD (for visualization, ASE can handle visualization but it's slow)
