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is invoked
from the main level of X-PLOR. Execution is activated as soon
as all required statements are given.
pick-statement:==
ANGLe
selection
selection selection property
picks bond angle properties between selected
atoms. Except for the GEOMetry property, each
selection should select exactly one atom; for GEOMetry,
the center of mass of each selection is computed, and then
the angle between the centers of mass is evaluated.
The result is also stored in the
symbol $RESULT.
BOND selection selection property
picks covalent
bond properties between selected atoms.
Except for the GEOMetry property, each
selection should select exactly one atom; for GEOMetry,
the center of mass of each selection is computed, and then
the bond between the centers of mass is evaluated.
The result is also stored in the symbol $RESULT.
DIHEdral
selection
selection selection selection
property picks dihedral angle properties between
selected atoms. Except for the GEOMetry property, each
selection should select exactly one atom; for GEOMetry,
the center of mass of each selection is computed, and then
the dihedral angle between the centers of mass is evaluated.
The result is
also stored in the symbol $RESULT.
IMPRoper
selection selection selection
selection property picks improper properties
between selected atoms. Except for the
GEOMetry property, each
selection should select exactly one atom; for GEOMetry,
the center of mass of each selection is computed, and then
the improper angle between the centers of mass is
evaluated. The result is
also stored in the symbol $RESULT.
RING
{ selection } property picks the generalized
pucker parameter of the selected ring
as described by Cremer and Pople (1975). The ring
is selected by specifying all atoms by
multiple selection
(Section 2.15). Each selection should refer to
exactly one atom. At least four selections are required.
There are amplitudes and phases where
is the number of atoms of the ring. The amplitudes are stored
in the symbols $AMPLITUDE1, $AMPLITUDE2, ...and the phases
are stored in the symbols $PHASE1, $PHASE2, .... The
number of amplitudes is stored in the symbol $N_AMPLITUDE
and the number of phases is stored in the symbol $N_PHASE.
property:==
ENERgy
is the potential energy value of the corresponding partial
energy term (does not apply to RING).
GEOMetry
supplies information about the actual value of the picked
object (does not apply to RING).