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[ 1 ]
{ X } [ 2 ]
property ::= DYN PAANG { Y } [ 3 ]
{ Z } [ 4 ]
[ 5 ]
[ 6 ]
[ 1 ]
[ 2 ]
property ::= DYN PABOND [ 3 ]
[ 4 ]
[ 5 ]
[ 6 ]
These property specifications are used for determining the
angles between the principal axes of positional time distribution and
the bond joined to each atom. Each atom has associated with it space for
6 times 3 sets of angles. Six is required because each atom may have up
to six bonds to neighboring atoms. Three is required for the angle
between each principal axis and a bond vector. The six sets of three
angles are sorted in ascending order on the magnitude of the angle
between the x principal axis and the bond vector. Therefore, to obtain
the principal axis bond vector angles, one uses the PAANG property
specification. In this specification, 1 specifies the angle
between the bond whose direction is closest to the first principal axis.
2 specifies the next closest angle, etc. If the number is omitted,
1 is assumed. X, Y, or Z specify which principal
axis angle should be included. To allow one to see how the bond vectors
have been sorted, the PABOND property specification may be used.
PABOND 1 gives the atom number of the first bond in PAANG
collection, PABOND 2 gives the next etc. If the number is omitted,
1 is used. The static atom property NUMBER may be used to assist
in the identification of the bonded atoms.