Subject: Weinheim: Wiley-VCH Verlag GmbH Co.

From: "Grant P. Eddie" <[email-masked]>
Date: Mon, 4 Dec 2006 19:40:50 -0700

Simulated annealing is used to search for the global minimum in the space that describes the agreement between observed and calculated structure factors. Molecular models can be read in a number of formats and automatically converted to Z-matrices in which flexible torsion angles are automatically identified.
A graphical interface has been developed to visualize and quickly reduce raw SANS and USANS data into one- or two-dimensional formats for interpretation. By Mario Birkholz, with contributions by P.
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The simulated annealing process is very fast, which in part is due to the use of correlated integrated intensities rather than the full powder pattern. By Mario Birkholz, with contributions by P.
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The different instrumental smearing effects for slit-smeared USANS and pinhole-smeared SANS data are handled automatically during analysis. Molecular models can be read in a number of formats and automatically converted to Z-matrices in which flexible torsion angles are automatically identified. you get the following photoshoot. By Mario Birkholz, with contributions by P.
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Weinheim: Wiley-VCH Verlag GmbH Co.
The principal gain over manual crystallization lies in the automated sequencing of crystallization steps, including computer-controlled dosing of liquids and solids. Optically correct looking, transparent visualizations are possible.
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