exercises:2014_uzh_molsim:nacl_md
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| exercise:mm_uzh:nacl_md [2014/05/19 21:51] – talirz | exercise:mm_uzh:nacl_md [2014/05/20 06:14] – talirz | ||
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| - Describe the effect of the Na-Cl distance on the different rdfs. //Note:// The radial distribution function computed here only considers atom pairs A and B from //different molecules// | - Describe the effect of the Na-Cl distance on the different rdfs. //Note:// The radial distribution function computed here only considers atom pairs A and B from //different molecules// | ||
| - 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 '' | + | - Calculate the first coordination number of Na from the Na-O rdf using the script '' |
| - 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? | ||
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exercises/2014_uzh_molsim/nacl_md.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1