exercises:2018_ethz_mmm:infrared_2018
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exercises:2018_ethz_mmm:infrared_2018 [2018/04/20 14:09] – dpasserone | exercises:2018_ethz_mmm:infrared_2018 [2018/04/20 15:19] – dpasserone | ||
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Run ** cp2k ** with the ** md*.inp ** input files (for the two molecules). Note that the dipole moment and derivatives are extracted from simulation and saved in a file dip*traj (check the input). Run first 5000 steps, then edit the file dipole.in | Run ** cp2k ** with the ** md*.inp ** input files (for the two molecules). Note that the dipole moment and derivatives are extracted from simulation and saved in a file dip*traj (check the input). Run first 5000 steps, then edit the file dipole.in | ||
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This will generate the autocorrelation function of the dipole derivative (why?) and its Fourier transform (frequency domain). | This will generate the autocorrelation function of the dipole derivative (why?) and its Fourier transform (frequency domain). | ||
- | <note important> | + | <note important> |
- Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain. | - Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain. | ||
+ | - ** WEB SITE [[https:// | ||
</ | </ |
exercises/2018_ethz_mmm/infrared_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1