exercises:2017_ethz_mmm:lennard_jones_cluster
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exercises:2017_ethz_mmm:lennard_jones_cluster [2017/02/24 16:37] – dpasserone | exercises:2017_ethz_mmm:lennard_jones_cluster [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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 169: | Line 169: | ||
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.1487954266.txt.gz · Last modified: 2020/08/21 10:15 (external edit)