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exercises:2014_uzh_molsim:h2o_md

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exercises:2014_uzh_molsim:h2o_md [2014/05/06 12:50]
talirz
exercises:2014_uzh_molsim:h2o_md [2014/05/21 20:42] (current)
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 ​calculated previously? Use a longer simulation time (e.g. 40 ps) to obtain a clearer spectrum.
   * 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.
 </​note>​ </​note>​
exercises/2014_uzh_molsim/h2o_md.txt ยท Last modified: 2014/05/21 20:42 by talirz