The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment - Olex2 dissected.

Bourhis, Luc J; Dolomanov, Oleg V; Gildea, Richard J; Howard, Judith A K; Puschmann, Horst

Bourhis, Luc J; Dolomanov, Oleg V; Gildea, Richard J; Howard, Judith A K; Puschmann, Horst.

Afiliación

Bourhis LJ; Bruker AXS-SAS, 4 Allée Lorentz, 77447 Marne-la-Vallée cedex 2, France.
Dolomanov OV; OlexSys Ltd, Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, England.
Gildea RJ; Diamond Light Source Ltd, Diamond House, Harwell Oxford, Didcot, Oxfordshire, OX11 0DE, England.
Howard JA; Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, England.
Puschmann H; OlexSys Ltd, Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, England.

Acta Crystallogr A Found Adv ; 71(Pt 1): 59-75, 2015 Jan.

Article en En | MEDLINE | ID: mdl-25537389

RESUMEN

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.

Palabras clave

Olex2; constraints; least squares; refinement; restraints; small molecules

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Acta Crystallogr A Found Adv Año: 2015 Tipo del documento: Article País de afiliación: Francia Pais de publicación: Estados Unidos

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