Solution of flexible molecular structures by simulated annealing
Peter George Bruce, Yuri G. Andreev · Oxford University Press eBooks · 2006
The chapter describes a simulated annealing approach to solving highly flexible molecular crystal structures. Particular attention is paid to the description of the models whose position, orientation, and conformation are to be optimised against the observed powder diffraction data. The mathematics underlying the construction and positioning of the models is given. The approach is illustrated with the solution of various polymer: salt complex crystal structures. The chapter concludes with a discussion of the likely limits of structural complexity that might be addressed by such an approach.