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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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Detalles Bibliográficos
Autores principales: Bourhis, Luc J., Dolomanov, Oleg V., Gildea, Richard J., Howard, Judith A. K., Puschmann, Horst
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
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
Descripción
Sumario: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 and twinning; a general overview is also given of the different components of the engine and their relation to each other. A framework for adding multiple general constraints with dependencies on common physical parameters is described. Several new restraints on atomic displacement parameters are also presented.