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 2023-11-10