|
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).
| 
