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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 |