exercises:2017_ethz_mmm:lennard_jones_cluster
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:2017_ethz_mmm:lennard_jones_cluster [2017/02/24 09:45] – dpasserone | exercises:2017_ethz_mmm:lennard_jones_cluster [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 37: | Line 37: | ||
In this exercise you will test the Lennard-Jones potential. In particular, we will focus on the system described in the following paper about the energy landscape of the 38 atom Lennard-Jones cluster: | In this exercise you will test the Lennard-Jones potential. In particular, we will focus on the system described in the following paper about the energy landscape of the 38 atom Lennard-Jones cluster: | ||
- | <note tip>{{ : | + | <note tip>[[doi>10.1063/ |
</ | </ | ||
Login to euler using your nethz credentials. | Login to euler using your nethz credentials. | ||
Line 168: | Line 168: | ||
- extract the q4 order parameter from **fcc.xyz** and from **fcc_rand.xyz** and compare the values.< | - extract the q4 order parameter from **fcc.xyz** and from **fcc_rand.xyz** and compare the values.< | ||
python stein.py file.xyz </ | python stein.py file.xyz </ | ||
- | - before running the simulation, copy the input coordinate file into in.xyz < | + | - before running the simulation, copy the input coordinate file into in.xyz < |
- | - run cp2k < | + | - run cp2k < |
- in the output file, note the final energy, **transform it in the unit of the paper (epsilon units)** | - in the output file, note the final energy, **transform it in the unit of the paper (epsilon units)** | ||
- load vmd module and play with the optimization trajectory < | - load vmd module and play with the optimization trajectory < |
exercises/2017_ethz_mmm/lennard_jones_cluster.1487929549.txt.gz · Last modified: 2020/08/21 10:15 (external edit)