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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP036. OMEGA:A Program for Calculating
Torsion Angles and Related Signs in Cyclic
Compounds
by Giuseppe Buemi, Dipartimento di Scienze
Chimiche, UniversitO(a,`) di Catania, Viale
A. Doria 6, 95125 Catania, Italy
Starting from a set of Cartesian coordinates,
the program calculates all the interatomic
distances and internal coordinates of a
cyclic compound; then, following very simple
algebra, the signs of all the torsion angles
are determined to ensure the ring closure.
Moreover, the user can require the
calculations of bond and/or torsion angles
concerning lateral chains, if necessary.
The program runs on the most common IBM
personal computers, but no difficulties are
expected with other machines. It has been
tested on both an IBM-PC/AT and a VAX 11/780.
Molecules containing up to 60 atoms can be
handled by the present version; however, the
dimensions can easily be expanded.
FORTRAN 77 (Microsoft FORTRAN)
Lines of Code: 234
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