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--- exercises:2015_uzh_molsim:nacl_md [2015/04/23 12:20] – external edit 127.0.0.1
+++ exercises:2015_uzh_molsim:nacl_md [2015/05/26 21:23] – yakutovich
@@ Line 5: / Line 5: @@
 <note>**TASK 1**
-  - Look inside ''free.in'', report which interactions are considered and how they are modeled. Can you write down the Hamiltonian? //Hint:// For inspiration, you may want to once again have a look into the paper by [[doi>10.1063/1.1884609|Praprotnik et al.]]. (2P)
   - Ideally, we would like to study isolated $\text{NaCl}$ ion pairs. Determine the concentration of $\text{NaCl}$ in the simulation in units of mol per liter. Do you consider the solution to be dilute?
 </note>
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   - 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 $\unicode{x212B}$.
-  - 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>