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exercises:2015_ethz_mmm:single_point_calculation

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exercises_single_point_calculation_v2 [2015/02/06 14:10] – scleliaexercises:2015_ethz_mmm:single_point_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 === 4. Step === === 4. Step ===
-Here are reported the combiantion rules for pairs unlike pairs, i.e. for pairs of non identical atoms. \\ +Here are reported the combination rules for pairs unlike pairs, i.e. for pairs of non identical atoms. \\ 
 Once generated the ε and σ parameters for the couple Ar/Xe, generate once more the LJ dissociation curve. \\ Once generated the ε and σ parameters for the couple Ar/Xe, generate once more the LJ dissociation curve. \\
 Compare the "mixed" curve to the two "pure" curves and report the position and depth of the minimum. \\ Compare the "mixed" curve to the two "pure" curves and report the position and depth of the minimum. \\
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 </code> </code>
  
 +===== Questions =====
 +  * Sketch the LJ energy curve for the two set of parameters ($\sigma$ and $\epsilon$) provided. 
 +  * Report, for both curves, the minimum energy distance and the depth of the minimum.
 +  * What are the major differences between the curves? How do they relate to the sets of parameters provided?
  
exercises/2015_ethz_mmm/single_point_calculation.1423231852.txt.gz · Last modified: 2020/08/21 10:14 (external edit)