Saving the molecular coordinates

The user can save the actual coordinates to be read back again by MOLDRAW in three different ways.

• File--->Save MOL file--->Fractional XYZ menu. The saved file contains the fractional coordinates (adimensional), i.e. the coordinates relative to the unit cell parameters. This is useful when subsequent crystal manipulation is desidered.

• File--->Save MOL file--->Cartesian XYZ menu. The saved file contains the cartesian coordinates (Angstrom), i.e. the coordinates relative to the orthonormal reference set (CELL 1.0 1.0 1.0 90. 90. 90.). This is useful if a molecule or fragment from a crystal structure is saved for quantum mechanical calculations. The connectivity information is not saved in the file.

• File--->Write MOL file with connectivity menu. The saved file contains the cartesian coordinates (Angstrom), i.e. the coordinates relative to the orthonormal reference set (CELL 1.0 1.0 1.0 90. 90. 90.). This is useful if a molecule or fragment from a crystal structure is saved for quantum mechanical calculations. The connectivity information is  saved in the file.

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