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Electron Density Maps

The xrefin map statement computes an electron density map from $F_c=F_{calc}+F_{part}$ . It uses the FFT method at the specified resolution. The user can specify boundaries to reduce the size of the map that is written to the output file. Of particular interest is the MOLEcule=EXTEnd option to write a map that covers selected atoms of the molecule.

Subsections

Syntax
Requirements
Electron Density Map File
Example: Computation of a $2F_{obs}-F_{calc}$ Map
Example: Computation of an Omit Map
Example: Computation of an Annealed Omit Map
Example: Heavy Atom Derivative Difference Map

Xplor-NIH 2025-03-21