JOIN
JOIN a b c d e f maxdist
The JOIN command must be followed by six integers
and one floating point number. The command takes two C-H
bonds, and turns them into a C-C bond, if the carbon atoms
are separated by less than maxdist Angstrom (default
value 4.0). The command assumes that the two C-H bonds
are in the same molecule, so they cannot be made closer
by translation and rotation.
a, b and d, e are the atom numbers of the two C-H
bonds, a and d are the carbons, b and e the hydrogens.
The hydrogens will be deleted by the procedure.
c and f are the numbers of the atoms attached to carbons a
and d respectively. The
program will rotate around c-a and f-d to optimise
the new C-C bond. If one or both of these bonds is to
be fixed, then 0 should be used in place of an atom
number for c and f.
If b or e is zero, then the new bond will be made,
but few checks will be completed, so chiral centres
may be inverted, and odd structures may result.
Acca and Acca documentation:
© 1996,1997 J M Goodman, Cambridge.
Acca documentation may not be copied
without the written permission of the author.
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