exercises:2018_ethz_mmm:lennard_jones_cluster_2018
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exercises:2018_ethz_mmm:lennard_jones_cluster_2018 [2018/02/23 08:24] – dpasserone | exercises:2018_ethz_mmm:lennard_jones_cluster_2018 [2018/02/23 08:37] – dpasserone | ||
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- 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 < | + | |
- | - in the output file, note the final energy, **transform it in the unit of the paper (epsilon units)** | + | |
+ | - in the output file, grep the final energy | ||
- Open vmd and play with the optimization trajectory < | - Open vmd and play with the optimization trajectory < | ||
- apply the script **myq4** to the optimization trajectory: this generates a list of q4 and energies for the whole trajectory. < | - apply the script **myq4** to the optimization trajectory: this generates a list of q4 and energies for the whole trajectory. < |
exercises/2018_ethz_mmm/lennard_jones_cluster_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1