exercises:2017_ethz_mmm:lennard_jones_cluster
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exercises:2017_ethz_mmm:lennard_jones_cluster [2017/02/24 09:07] – dpasserone | exercises:2017_ethz_mmm:lennard_jones_cluster [2017/02/24 16:49] – dpasserone | ||
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====== 38 atom Lennard-Jones cluster ====== | ====== 38 atom Lennard-Jones cluster ====== | ||
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+ | {{: | ||
<note warning> | <note warning> | ||
TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL: | TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL: | ||
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<note tip> | <note tip> | ||
- | All files of this exercise | + | All files of this exercise be downloaded from the wiki: {{exercise_1.1.zip|}} |
</ | </ | ||
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- 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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1