# Open SourceMolecular Dynamics

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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 Both sides previous revision Previous revision 2015/05/27 14:13 yakutovich 2015/05/26 21:23 yakutovich 2015/05/26 21:20 yakutovich 2015/04/23 12:20 external edit 2015/05/27 14:13 yakutovich 2015/05/26 21:23 yakutovich 2015/05/26 21:20 yakutovich 2015/04/23 12:20 external edit Last revision Both sides next revision Line 42: Line 42: - 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)