exercises:2014_ethz_mmm:md_slab
Differences
This shows you the differences between two versions of the page.
| Both sides previous revisionPrevious revision | Next revisionBoth sides next revision | ||
| exercise:md_slab [2014/04/21 15:36] – ibethune | exercise:md_slab [2014/06/10 00:37] – dpasserone | ||
|---|---|---|---|
| Line 4: | Line 4: | ||
| This exercise deals with heating a gold slab, namely the (100) reconstructed that you already simulated last time. The goal is to plot a density profile in the direction orthogonal to the slab, and to compute (using vmd) the radial distribution function g(r) at various temperatures. | This exercise deals with heating a gold slab, namely the (100) reconstructed that you already simulated last time. The goal is to plot a density profile in the direction orthogonal to the slab, and to compute (using vmd) the radial distribution function g(r) at various temperatures. | ||
| - | As usual, create a new directory and copy the files from: | + | As usual, create a new directory and download |
| - | + | ||
| - | **/ | + | |
| - | + | ||
| - | or download | + | |
| First, we simulate the system at 700 K. Using the file 700.inp, we run a NVT simulation using a thermostat. | First, we simulate the system at 700 K. Using the file 700.inp, we run a NVT simulation using a thermostat. | ||
exercises/2014_ethz_mmm/md_slab.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1