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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 |