structure_solution
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 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 .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