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The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment – Olex2 dissected
This paper describes the mathematical basis for olex2.refine, the new refinement engine which is integrated within the Olex2 program. Precise and clear equations are provided for every computation performed by this engine, including structure factors and their derivatives, constraints, restraints an...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2015
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4283469/ https://www.ncbi.nlm.nih.gov/pubmed/25537389 http://dx.doi.org/10.1107/S2053273314022207 |