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Calculation of macromolecular force constants

✍ Scribed by B. F. Putnam; L. L. Van Zandt

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
711 KB
Volume
3
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Force constant refinement may be carried under a system of constraints imposed on well characterized modes as the refinement proceeds. Resulting stability permits the accurate calculation of many independent macromolecular force constants. A useful formalism for this technique is developed. Prediction of initially poorly characterized modes can emerge from this stability. A brief discussion of currently used refinement schemes has been included. We show that the standard least‐squares procedure is a special case of our present more general method, the former being useful when the molecule is not too large.

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