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NIH: National Institute of Diabetes and Digestive and Kidney Diseases NIH: National Institute of Diabetes and Digestive and Kidney Diseases

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Next: Example Up: Fixing Distances Previous: Syntax

Requirements

The molecular structure, atomic coordinates, and parameters have to be defined. Care should be taken that the SHAKE constraints do not involve any fixed atoms (Section 8.1). The atom selections are fragile (Section 2.15).



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