Electron Density Maps
The xrefin map statement computes an electron density map from
. 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 Map
- Example: Computation of an Omit Map
- Example: Computation of an Annealed Omit Map
- Example: Heavy Atom Derivative Difference Map
Xplor-NIH 2024-09-13