exercises:2015_ethz_mmm:single_point_calculation
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exercises_single_point_calculation_v2 [2015/02/06 13:37] – sclelia | exercises:2015_ethz_mmm:single_point_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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Line 142: | Line 142: | ||
& | & | ||
& | & | ||
- | | + | |
| | ||
SIGMA [angstrom] | SIGMA [angstrom] | ||
Line 149: | Line 149: | ||
& | & | ||
& | & | ||
- | ATOM Ne | + | ATOM Xe |
CHARGE 0.0 | CHARGE 0.0 | ||
& | & | ||
Line 155: | Line 155: | ||
=== 4. Step === | === 4. Step === | ||
- | Here are reported the combiantion | + | Here are reported the combination |
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 " | Compare the " | ||
Line 162: | Line 162: | ||
$$ \epsilon_{ij}= \sqrt{\epsilon_i\epsilon_j}$$ | $$ \epsilon_{ij}= \sqrt{\epsilon_i\epsilon_j}$$ | ||
+ | <note tip> | ||
+ | Remember that you are running | ||
+ | </ | ||
+ | |||
+ | * The " LENNARD-JONES " section must be present for all the three possible couples: Ar-Ar, Xe-Xe and Xe-Ar. | ||
+ | |||
+ | < | ||
+ | & | ||
+ | atoms Ar Ar | ||
+ | EPSILON | ||
+ | SIGMA [angstrom] | ||
+ | RCUT [angstrom] | ||
+ | &END LENNARD-JONES | ||
+ | & | ||
+ | atoms Xe Xe | ||
+ | | ||
+ | SIGMA [angstrom] | ||
+ | | ||
+ | & | ||
+ | & | ||
+ | atoms Ar Xe | ||
+ | EPSILON | ||
+ | SIGMA [angstrom] | ||
+ | RCUT [angstrom] | ||
+ | &END LENNARD-JONES | ||
+ | </ | ||
+ | |||
+ | * The " CHARGE " section must be also duplicated: | ||
+ | |||
+ | < | ||
+ | & | ||
+ | ATOM Xe | ||
+ | CHARGE 0.0 | ||
+ | & | ||
+ | & | ||
+ | ATOM Ar | ||
+ | CHARGE 0.0 | ||
+ | & | ||
+ | |||
+ | </ | ||
+ | |||
+ | ===== 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.1423229866.txt.gz · Last modified: 2020/08/21 10:14 (external edit)