A refinement strategy for Monte Carlo modelling of diffuse scattering from molecular crystal systems

E. J. Chan; T. R. Welberry; D. J. Goossens; A. P. Heerdegen

doi:10.1107/S0021889810022260

A refinement strategy for Monte Carlo modelling of diffuse scattering from molecular crystal systems

E. J. Chan, T. R. Welberry, D. J. Goossens, A. P. Heerdegen

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

A new strategy for modelling diffuse scattering from molecular crystals using Monte Carlo simulation is described. The use of harmonic (Hookes law) springs to represent effective intermolecular 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.

Original language	English
Pages (from-to)	913-915
Number of pages	3
Journal	Journal of Applied Crystallography
Volume	43
Issue number	4
DOIs	https://doi.org/10.1107/S0021889810022260
Publication status	Published - 2010

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abstract = "A new strategy for modelling diffuse scattering from molecular crystals using Monte Carlo simulation is described. The use of harmonic (Hookes law) springs to represent effective intermolecular 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.",

keywords = "Monte Carlo simulation, diffuse X-ray scattering, paracetamol, semi-empirical potentials",

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AU - Welberry, T. R.

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PY - 2010

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AB - A new strategy for modelling diffuse scattering from molecular crystals using Monte Carlo simulation is described. The use of harmonic (Hookes law) springs to represent effective intermolecular 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.

KW - Monte Carlo simulation

KW - diffuse X-ray scattering

KW - paracetamol

KW - semi-empirical potentials

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JF - Journal of Applied Crystallography

IS - 4

ER -

A refinement strategy for Monte Carlo modelling of diffuse scattering from molecular crystal systems

Abstract

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