exercises:2015_ethz_mmm:single_point_calculation
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exercises_single_point_calculation_v2 [2015/02/06 14:09] – [Part II: Computation of the LJ energy curve] sclelia | exercises:2015_ethz_mmm:single_point_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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=== 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 166: | Line 166: | ||
</ | </ | ||
- | * The " LENNARD-JONES " section must be present for three possible couples: Ar-Ar, Xe-Xe and Xe-Ar. | + | * The " LENNARD-JONES " section must be present for all the three possible couples: Ar-Ar, Xe-Xe and Xe-Ar. |
< | < | ||
& | & | ||
atoms Ar Ar | atoms Ar Ar | ||
- | EPSILON | + | EPSILON |
- | SIGMA [angstrom] | + | SIGMA [angstrom] |
RCUT [angstrom] | RCUT [angstrom] | ||
&END LENNARD-JONES | &END LENNARD-JONES | ||
+ | & | ||
+ | atoms Xe Xe | ||
+ | | ||
+ | SIGMA [angstrom] | ||
+ | | ||
+ | & | ||
& | & | ||
atoms Ar Xe | atoms Ar Xe | ||
Line 180: | Line 186: | ||
SIGMA [angstrom] | SIGMA [angstrom] | ||
RCUT [angstrom] | RCUT [angstrom] | ||
- | &END LENNARD-JONES | + | &END LENNARD-JONES |
</ | </ | ||
- | * The " CHARGE " section must be duplicated: | + | * The " CHARGE " section must be also duplicated: |
< | < | ||
Line 197: | Line 203: | ||
</ | </ | ||
+ | ===== 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.1423231754.txt.gz · Last modified: 2020/08/21 10:14 (external edit)