exercises:2014_uzh_molsim:h2o_ff
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exercise:mm_uzh:h2o_ff [2014/05/18 16:07] – talirz | exercise:mm_uzh:h2o_ff [2014/06/30 09:32] – talirz | ||
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- How many normal modes does the water molecule have and why? | - How many normal modes does the water molecule have and why? | ||
- | - Compare the vibrational frequencies | + | - Praprotnik et al. provide |
- **BONUS** In order to complete our water model, we need the force constants and not the frequencies. Calculate the force constants directly from the frequencies. See e.g. [[http:// | - **BONUS** In order to complete our water model, we need the force constants and not the frequencies. Calculate the force constants directly from the frequencies. See e.g. [[http:// | ||
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In order to be applicable to a wide range of potentials, the implementation of the parameter search in CP2K does not rely on analytic derivatives of the potentials with respect to the parameters, but uses the trial- and error-like [[doi> | In order to be applicable to a wide range of potentials, the implementation of the parameter search in CP2K does not rely on analytic derivatives of the potentials with respect to the parameters, but uses the trial- and error-like [[doi> | ||
- | In '' | + | In '' |
< | < | ||
exercises/2014_uzh_molsim/h2o_ff.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1