Trace:

exercises:2015_ethz_mmm:single_point_calculation

This shows you the differences between two versions of the page.

Both sides previous revision Previous revision | |||

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] vondele typo |
||
---|---|---|---|

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. \\ |

exercises/2015_ethz_mmm/single_point_calculation.txt · Last modified: 2015/02/18 14:45 by vondele