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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

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