Coordination of Atoms
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Dialog Box - called from: Atoms Dialog

This controls computation of the list of bond or interatomic distances and angles centered on one or all of the input atoms. The radio buttons determine whether distances and angles are computed for all input atoms or only the one currently selected in the Input Atoms dialog.

Only 32 atoms in addition to the central atom are allowed in each coordination sphere, so the distance limit for central-ligand should normally not be more than about 4 Angstroms. Angles are only calculated for ligand pairs at less then the ligand-ligand limit; if you want to determine angles for atoms on opposite sides of the central atom, the ligand-ligand limit should be twice the central-ligand limit.

The results of the distance and angle calculations are written to a file called BONDS.ATD, in the home directory (see File Types), and then shown in a Text window (see Types of Windows). In order for this Text window to operate properly, ATOMS exits from the Input Atoms dialog from which the Coordination dialog was originally called.

From this Text window, return to the Graphics window and the ordinary operating mode of ATOMS with the Window menu.