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
  • 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 .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.

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