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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, Brünger, and Nilges, 1999),
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.
Xplor-NIH 2024-09-13