|
226. COORD/1130: Calculations of Atomic Coordinates of
Molecular Systems
by Jay J. Rhee, Department of Chemistry, La Verne College, La Verne, California 91750 The COORD/1130 is a modified version of COORD (QCPE 136) for a small computer such as an IBM 1130 with 8 Kb core. This program calculates the atomic Cartesian coordinates for any molecular system, given bond lengths, bond angles, and dihedral (torsional) angles. The atom A is placed at the center of the coordinates, and the atom B is on the X-axis, with the atom C being on the XY plane. Then each atom D in a molecular system is located by reference to three known atoms A, B and C, with the bond length C-D, the bond angle B-C- D, and the dihedral angle between two planes of ABC- BCD. Detailed information is given in the COMMENT cards, and a test program is provided. Attached to the documentation are the results of these test problems, i.e., propane molecules with "automatic" input and regular explicit input procedures. The output can be selected with SLITE (Sense Light Test) switch 1 ON and can be directly used as the input to the CNDO and other MO calculations programs. FORTRAN IV Lines of Code: 305 Recommended Citation: J. J. Rhee, QCPE 11, 226 (1973). |