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

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. © 2010 International Union of Crystallography Printed in Singapore - all rights reserved.