X-ray data processing

Computational crystallography has today a much broader scope and meaning than it had 20 years ago, when it was stUl mostly restricted to algorithms and software for X-ray data processing. The following is a brief summary of highlights. 

Diversity analysis and physical property calculation were performed by Ceris2 (4). HKL package was applied for X-ray data process (6) and the X-ray structure determination and refinement were carried out by CNX (4). X-ray co-crystal complex structures discussed in this chapter were deposited in PDB database with codes 205D, 2HWH, 2HWI, and 21 IK... 

Chemical applications of force field simulations (Chapter 2), of quantum mechanics (Chapter 3), as well as X-ray data processing (Chapter 5), lattice dynamics (Chapter 6), and molecular dynamics simulations (Chapter 9) are all made possible by fast and reliable numerical computation. Therefore, electronic computers are a theoretical chemist s vital tool and very few, if any, quantitative results can be obtained without them. Computers however, fortunately have no ideas and no personal conceptions, so they have no part in the creative process that is the essential part of the development of science, and that is entirely the product of the human mind. Also, having no preferences and no critical power, they carry out wrong and useless calculations at the same speed and with the same wholeheartedness as correct and meaningful ones. 

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