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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP046. RING: Closing of Cyclic Structure
Exactly
by Jerome R. McQuie, Department of Chemistry,
Cornell University, Ithaca, New York 14853
Converted by K. J. Tupper, QCPE
RING is a package of subroutines designed to
close exactly a cyclic ring structure. The
mathematical basis for the package of
subroutines is given in N. Go and H. A.
Scheraga, "Ring Closure and Local
Conformational Deformations of Chain
Molecules," Macromolecules, 3, (1970), 178-
187. The formulae are those developed in
section III of the paper. The bond angles
and bond lengths as well as all but six of
the dihedral angles are fixed. The six
unknown dihedral angles are solved to close
the ring. It should be noted that these six
dihedral angles should be adjacent to one
another.
The package is designed to be used without
modification; in fact, routine DIHED and the
subroutines called from it should NOT be
modified, unless the user is willing to
undertake a major project.
FORTRAN (Microsoft 3.3)
Lines of Code: 1007
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