exercises:2014_uzh_molsim:h2o_md
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exercise:mm_uzh:h2o_md [2014/05/06 12:50] – talirz | exercise:mm_uzh:h2o_md [2014/05/21 20:42] – talirz | ||
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* What are the approximate frequencies of the stretching and bending modes? | * What are the approximate frequencies of the stretching and bending modes? | ||
- | * How do they compare to the normal mode frequencies of the isolated molecule? Use a longer simulation time (e.g. 40 ps) to obtain a clearer spectrum. | + | * How do they compare to the normal mode frequencies of the isolated molecule |
* Perform a simulation with a larger time step (e.g. 1.5 fs). What is the effect on the spectrum? Provide graphs of both spectra in the report. | * Perform a simulation with a larger time step (e.g. 1.5 fs). What is the effect on the spectrum? Provide graphs of both spectra in the report. | ||
* Compare with Figure 3 in the paper of Praprotnik et al. | * Compare with Figure 3 in the paper of Praprotnik et al. | ||
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exercises/2014_uzh_molsim/h2o_md.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1