Journal of Applied Crystallography

Volume 37, Part 4 (August 2004)

research papers

J. Appl. Cryst. (2004). 37, 536-544 [ doi:10.1107/S0021889804008957 ]

Reverse Monte Carlo with geometric analysis - RMC+GA

S. Wells, M. Dove and M. Tucker

Abstract: An analysis of simulated framework structures based on the rigid-unit model quantifies the distortion of polyhedra from their ideal geometric forms and decomposes the motions of the structure into components of rigid-unit displacement, rigid-unit rotation and distortion. Case studies analysing the behaviour of quartz and of other silicates demonstrate that the method provides a novel way of extracting information from reverse Monte Carlo simulations. A program called GASP has been developed to perform this analysis and is freely available to researchers. Rotations are handled using the rotor method of geometric algebra.

Keywords: simulated framework structures; flexible framework structures; rigid-unit model; reverse Monte Carlo simulations; geometric analysis; computer programs.