36.6.5 BRAGG -- spatial extent of grid

Based on the direction of the coordinate axes, a parallelopiped (in the usual case of orthogonal axes, a cuboid) is constructed to contain the molecule completely. The atoms are assumed to be spherical, with an extent proportional to their Bragg radii, and the constant of proportionality can be changed from the default value using

BRAGG,scale

After the parallelopiped has been constructed, the grid is laid out with equal spacing to cover it using the number of points specified on the CUBE command.