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structure_solution [topas wiki]

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structure_solution [2016/09/28 07:04] johnsoevansstructure_solution [2022/11/03 15:08] (current) – external edit 127.0.0.1
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 +====== Structure Solution ======
  
 +There are lots of different structure solution methods built in to Topas.  Some places to look for information include:
 +
 +  * The topas user manual
 +  * Sections of the Technical Reference
 +  * John's [[http://community.dur.ac.uk/john.evans/topas_workshop/topas_user_menu.htm|on line tutorials]]
 +  * Input files in the Examples/Structure solution menus in jEdit
 +  * Input files in the Examples/Charge-Flipping menus in jEdit
 +
 +
 +
 +Martin Fisch has provided a fully worked example on the structure solution of urea which you can download as a  {{:urea.zip|.zip file}}.  This tutorial goes through all the steps from indexing a pattern, improving the unit cell, solving the structure by simulated annealing and structure refinement.
structure_solution.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1