Difference between revisions of "Simple molecular dynamics"
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* A '''TurboGAP''' installation | * A '''TurboGAP''' installation | ||
* An [https://wiki.fysik.dtu.dk/ase/ ASE] installation | * An [https://wiki.fysik.dtu.dk/ase/ ASE] installation | ||
| + | * Numpy | ||
==== Optional ==== | ==== Optional ==== | ||
| + | * gnuplot (for plotting) | ||
* VMD (for visualization, ASE can handle visualization but it's slow) | * VMD (for visualization, ASE can handle visualization but it's slow) | ||
=== Setting up the initial configuration === | === Setting up the initial configuration === | ||
Revision as of 06:56, 24 April 2021
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)
