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exercises:2015_ethz_mmm:single_point_calculation

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 exercises:2015_ethz_mmm:single_point_calculation [2015/02/12 13:26]oschuett exercises:2015_ethz_mmm:single_point_calculation [2015/02/18 14:45] (current)vondele typo Both sides previous revision Previous revision 2015/02/18 14:45 vondele typo2015/02/12 13:26 oschuett 2015/02/06 14:10 sclelia 2015/02/06 14:09 sclelia [Part II: Computation of the LJ energy curve] 2015/02/06 14:03 sclelia [Part II: Computation of the LJ energy curve] 2015/02/06 14:03 sclelia 2015/02/06 13:42 sclelia [Part II: Computation of the LJ energy curve] 2015/02/06 13:37 sclelia 2015/02/06 13:34 sclelia 2015/02/06 13:24 sclelia created 2015/02/18 14:45 vondele typo2015/02/12 13:26 oschuett 2015/02/06 14:10 sclelia 2015/02/06 14:09 sclelia [Part II: Computation of the LJ energy curve] 2015/02/06 14:03 sclelia [Part II: Computation of the LJ energy curve] 2015/02/06 14:03 sclelia 2015/02/06 13:42 sclelia [Part II: Computation of the LJ energy curve] 2015/02/06 13:37 sclelia 2015/02/06 13:34 sclelia 2015/02/06 13:24 sclelia created Line 155: Line 155: === 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. \\