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Computational study demonstrates improved molecular positioning in crystal cells using a linear correlation translation function, indicating effective correction of orientation errors.
The development of a new translation-function program is reported. It is one that uses a linear correlation coefficient to determine the correct position of an oriented molecule in the crystal cell. The method has been implemented in a computer program called BRUTE . The program can also refine the orientation of the model and accept a set of atoms with fixed positions. Comparison of the correlation coefficient with other translation functions indicates that it is comparable to or slightly better than the rest. The most important feature of the program is its ability to adjust the orientation of the model. This allows for errors in the orientation obtained from the rotation function to be corrected.
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Fujinaga et al. (1987) studied this question.
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