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exercises:2015_ethz_mmm:single_point_calculation

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exercises:2015_ethz_mmm:single_point_calculation [2015/02/06 14:10]
sclelia
exercises:2015_ethz_mmm:single_point_calculation [2015/02/18 14:45]
vondele typo
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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.txt · Last modified: 2015/02/18 14:45 by vondele