Solutions to the phase problem of X-ray crystallography on the Connection Machine CM-2

Abstract

The authors have developed a formulation of the phase problem of X-ray crystallography in terms of a minimal function of phases and a new minimization algorithm called shake-and-bake for solving this minimal function. The implementation details of the shake-and-bake strategy on the Connection Machine CM-2 are presented. The shake-and-bake algorithm has been used to determine the atomic structure of four test structures, ranging from 28 to 317 atoms. These results indicate that shake-and-bake is effective on structures of this size.<>