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215. DIHEDR: Subroutine to Calculate the Value and the Sign
of the Dihedral Angle of 4 Atoms Bonded L1-L2-L3-L4
by Ronald A. Wohl, Rutgers University, School of Chemistry, New Brunswick, New Jersey 08903 For numerous applications in chemistry and crystallography, a knowledge of the dihedral angles is essential for the description of the molecular geometry. Although a number of programs contain subroutines to calculate the dihedral angle, no subroutines (to our knowledge) give also the sign of the dihedral angle. The sign of the dihedral angle is, however, frequently essential when describing molecular conformation, e.g., the +gauche/-gauche conformation of n-pentane is completely different from the +gauche/+gauche conformation. FORTRAN IV Lines of Code: 404 Recommended Citation: R. A. Wohl, QCPE 11, 215 (1972). |