Program for Computer-Aided Analysis of Multisolution Patterson Superposition: ALCAMPS

摘要

A method is described in which Patterson superposition maps are computer-analyzed to obtain a ''trial structure'' for subsequent refinement. Peaks in the superposition map are first fitted via Gaussian functions to obtain a list of potential atom possibilities. Space group symmetry is then extensively used to validate and subdivide this list into self-consistent subsets. The program is specifically designed to handle multi-solution cases and to use them to good advantage to obtain appropriately averaged results. (ERA citation 11:056373)