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exercises:2015_uzh_molsim:nacl_md

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exercises:2015_uzh_molsim:nacl_md [2015/05/26 21:20] yakutovich |
exercises:2015_uzh_molsim:nacl_md [2015/05/26 21:23] yakutovich |
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- How is the coordination number $n_1$ defined? Give an analytical formula to compute it from the rdf. | - How is the coordination number $n_1$ defined? Give an analytical formula to compute it from the rdf. | ||

- Calculate the first coordination number of Na from the Na-O rdf using the script ''./integrate.py %%--%%N=<Natoms> %%--%%L=<BoxLength> < gofr_A_B-X.Y > nc_A_B-X.y'' where ''<Natoms>'' is the number of ''B'' atoms per cell and ''<BoxLength>'' the length of the simulation box in $\unicode{x212B}$. | - Calculate the first coordination number of Na from the Na-O rdf using the script ''./integrate.py %%--%%N=<Natoms> %%--%%L=<BoxLength> < gofr_A_B-X.Y > nc_A_B-X.y'' where ''<Natoms>'' is the number of ''B'' atoms per cell and ''<BoxLength>'' the length of the simulation box in $\unicode{x212B}$. | ||

- | - How does the coordination number of Na with respect to O vary with the constrained Na-Cl distance? What does this mean for the coordination of Na? | + | - How does the coordination number of Na with respect to O vary with the constrained Na-Cl distance? What does this mean for the coordination of Na? How to explain the linear increase of Na-O coordination number after 4 angstroms (should be cubic, right?)? (2P) |

</note> | </note> |

exercises/2015_uzh_molsim/nacl_md.txt · Last modified: 2015/05/27 14:13 by yakutovich

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