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Refinement against NOESY Intensities

  The structure of a protein is refined against the NOESY intensities by a combination of simulated annealing and conjugate gradient minimization. The values of the order parameters in the example file below were calculated from a 5-nsec molecular dynamics trajectory of BPTI in vacuum (Schneider, Nilges, and Brünger, in preparation), and they can serve as a starting point for further refinement by a grid search.

The file below is an example of possible refinements by minimization and/or simulated annealing.


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Sat Mar 11 09:37:37 PST 1995