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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section09
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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).
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