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130. CORCAL: Molecular Atomic Coordinates from Bond
Lengths and Bond Angles
by Stewart A. Houlden and I. G. Csizmadia, University of Tronoto, Toronto, Ontario, Canada The atomic system is subject to a series of transformations which permit the coordinates of the atom in question to be calculated easily. Subsequent back transformation will make these new coordinates relative to the original molecular coordinate system. Subroutine ROTRAN rotates or translates a group of atoms with respect to a given axis. The group of atoms in question is subject to a transformation which results in the axis of rotation and/or translation being coincident with the z axis. The desired rotation/translation is then easily made. The new coordinates are then back transformed to the original molecular coordinate system. FORTRAN IV (IBM 7090) Lines of Code: 271 Recommended Citation:S. A. Houlden and I. G. Csizmadia, QCPE 11, 130 (1968). |