RADII

• Syntax
• CONSTANT
• OVERLAP

The atomic radii are applicable for molecular images and molecular envelope generations.

Syntax

SET RADII   SELECT ... END * real
                             INITIAL (0.0)
                             VdW
                             CHARGE
                             CONSTANT real
                             OVERLAP real real
            EXIT

To a given selection VdW, CHARGE or nonnegative real value RADII can be set. EXIT should be used to return back to

MAIN>.

CONSTANT

... CONSTANT real

Sets a CONSTANT radius value to all selected atoms.

OVERLAP

... OVERALP real real

Using the OVERLAP option it is possible to avoid overlap of molecular envelopes between two specified SELECTIONS. The original molecule and its crystal or local SYMMETRY mates. The first real specifies the minimal radius and the second real the maximal atomic radius. Each atom from the first selection that is further than double maximal radius away from any atom from the second selection obtains the maximal radius. The atoms that are closer than that obtain half of the closest interatomic distance. When the distance is shorter than minimal radius, atomic radii are set to 0.0.