exercises:2015_ethz_mmm:single_point_calculation
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exercises_single_point_calculation_v2 [2015/02/06 14:03] – [Part II: Computation of the LJ energy curve] sclelia | exercises_single_point_calculation_v2 [2015/02/06 14:10] – sclelia | ||
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Line 163: | Line 163: | ||
<note tip> | <note tip> | ||
- | Remember that you are running | + | Remember that you are running |
</ | </ | ||
- | | + | |
+ | | ||
< | < | ||
- | & | + | & |
+ | atoms Ar Ar | ||
+ | EPSILON | ||
+ | SIGMA [angstrom] | ||
+ | RCUT [angstrom] | ||
+ | &END LENNARD-JONES | ||
+ | & | ||
+ | atoms Xe Xe | ||
+ | | ||
+ | SIGMA [angstrom] | ||
+ | | ||
+ | & | ||
+ | & | ||
atoms Ar Xe | atoms Ar Xe | ||
EPSILON | EPSILON | ||
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: |
< | < |
exercises/2015_ethz_mmm/single_point_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1