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- Title
An approach for eliminating chemically unreasonable structure models with overlapping atoms as implemented within the GEST software.
- Authors
Zhen Jie Feng; Rong Rong Jia; Cheng Dong; Shi Xun Cao; Jin Cang Zhang
- Abstract
A close-contact penalty factor has been added to the GEST structure solution from powder diffraction data software to differentiate chemically unreasonable structure models from potentially correct models. In order to eliminate the chemically unreasonable structures, the penalty factor is added to the Bragg R factor. This has proved to be an effective approach.
- Subjects
OPTICAL diffraction; R factors; ATOMS; CRYSTALS; BACTERIAL genetics
- Publication
Journal of Applied Crystallography, 2010, Vol 43, Issue 1, p179
- ISSN
0021-8898
- Publication type
Article
- DOI
10.1107/S0021889809049875