exercises:2015_ethz_mmm:single_point_calculation
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exercises_single_point_calculation_v2 [2015/02/06 13:37] – sclelia | exercises_single_point_calculation_v2 [2015/02/06 14:10] – sclelia | ||
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& | & | ||
- | | + | |
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SIGMA [angstrom] | SIGMA [angstrom] | ||
Line 149: | Line 149: | ||
& | & | ||
& | & | ||
- | ATOM Ne | + | ATOM Xe |
CHARGE 0.0 | CHARGE 0.0 | ||
& | & | ||
Line 161: | Line 161: | ||
$$ \sigma_{ij}= \sqrt{\sigma_i\sigma_j}$$ \\ | $$ \sigma_{ij}= \sqrt{\sigma_i\sigma_j}$$ \\ | ||
$$ \epsilon_{ij}= \sqrt{\epsilon_i\epsilon_j}$$ | $$ \epsilon_{ij}= \sqrt{\epsilon_i\epsilon_j}$$ | ||
+ | |||
+ | <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 | ||
+ | & | ||
+ | |||
+ | </ | ||
exercises/2015_ethz_mmm/single_point_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1