exercises:2014_ethz_mmm:md_slab
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exercise:md_slab [2014/04/21 15:36] – ibethune | exercise:2014_ethz_mmm:md_slab [2014/10/15 12:40] – exercise:md_slab renamed to exercise:2014_ethz_mmm:md_slab oschuett | ||
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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 |
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- | 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