Author:
Chan E. J.,Welberry T. R.,Goossens D. J.,Heerdegen A. P.
Abstract
A new strategy for modelling diffuse scattering from molecular crystals using Monte Carlo simulation is described. The use of harmonic (Hooke's law) springs to representeffectiveintermolecular interactions is preserved, in order to minimize computer requirements, but use is now made of a simple empirical formula to specify spring constants and provide an objective means for limiting the number of springs needed to be used. The method has been tested on diffuse scattering data obtained for form I of paracetamol.
Publisher
International Union of Crystallography (IUCr)
Subject
General Biochemistry, Genetics and Molecular Biology
Cited by
20 articles.
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