Symmetry-modified charge flipping

Alexander Eggeman; Thomas White; Paul Midgley

doi:10.1107/S0108767309002803

Symmetry-modified charge flipping

Alexander Eggeman, Thomas White, Paul Midgley

University of Cambridge

Research output: Contribution to journal › Article › peer-review

Abstract

The charge-flipping algorithm has been adapted to allow symmetry constraints to be included during the solution of structures from diffraction data. Rather than impose symmetry at the start of the algorithm, which is known to cause the process to stagnate, it is shown that the algorithm must be allowed to find an intermediate stable solution first. Although care is needed when using this modified algorithm, the improvement in the fidelity of the structure solution is considerable.

Original language	English
Pages (from-to)	120-127
Number of pages	8
Journal	Acta Crystallographica Section A: Foundations of Crystallography
Volume	65
Issue number	2
DOIs	https://doi.org/10.1107/S0108767309002803
Publication status	Published - 2009

Keywords

Charge flipping
Charge-flipping algorithms
Constraints
Symmetry

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10.1107/S0108767309002803

Cite this

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Symmetry-modified charge flipping

Abstract

Keywords

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