Computers in chemistry conference: Computers, chemists, and crystallography

Abstract

The impact of the development of fast digital computers has been felt in all phases of crystallography, and the crystallographer has been among the most sophisticated users of computers in chemistry. The important interaction between man, machine, and chemical problem has been exhibited in the areas of data acquisition and presentation of the results in a concise and meaningful manner. In addition, the speed of the modern digital computer has made possible the rapid solution and refinement of crystal structures which at one time would have been thought to be near-impossible. The use of the Brookhaven Multiple Spectrometer Control System, an on-line, time-sharing system for computer-controlled data acquisition, is described in detail. Some examples of direct methods of crystal structure determination are discussed briefly. The techniques of three-dimensional illustration of crystal and molecular structures and computer analysis of thermal motions to present the wealth of material available in a crystal structure determination are discussed with examples. Finally, the importance of improved literature and data retrieval techniques are discussed.