Example: Refinement of Overall Anisotropic B-Factors

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Example: Refinement of Overall Anisotropic B-Factors

Prior to invoking the refinement and after the refinement, the $F_{calc}$ and $F_{obs}$ arrays are swapped. This implies that the B-factor correction is applied to the $F_{obs}$ . The corrected $F_{obs}$ are then written to a new reflection file. To refine an isotropic B-factor, simply set the ANISotropic option to FALSE, and write the coordinates with the modified B-factors to a file instead of writing the scaled $F_{obs}$ .

baoverall.inp

Xplor-NIH 2025-03-21