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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...

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Detalhes bibliográficos
Publicado no:Acta Crystallogr A Found Adv
Main Authors: Bourhis, Luc J., Dolomanov, Oleg V., Gildea, Richard J., Howard, Judith A. K., Puschmann, Horst
Formato: Artigo
Idioma:Inglês
Publicado em: International Union of Crystallography 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4283469/
https://ncbi.nlm.nih.gov/pubmed/25537389
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S2053273314022207
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