CP2K Open Source Molecular Dynamics

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exercises:2014_uzh_molsim:nacl_md

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exercise:mm_uzh:nacl_md [2014/05/19 21:48] – talirzexercise:mm_uzh:nacl_md [2014/05/19 21:51] – talirz
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 <note>**TASK 3** <note>**TASK 3**
  
-  - Open one of the files ''gofr_A_B'' in a text editor to understand their structure. Use gnuplot with ''splot "gofr_A_B"'' to analyze the rdfs as a function of the constraint.+  - Use gnuplot to analyze the rdfs as a function of the constraint. //Note:// You may use either the individual ''gofr_A_B_X.Y'' or the joined files ''gofr_A_B'' (here, use ''splot'').
   - 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//. (2P)   - 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//. (2P)
   - 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.
exercises/2014_uzh_molsim/nacl_md.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1