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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
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) 
 </​note>​ </​note>​
exercises/2015_uzh_molsim/nacl_md.txt · Last modified: 2015/05/27 14:13 by yakutovich