THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Klaus Müller, Laboratorium für Organische Chemie, ETH Zürich, Universitätsstrasse 16, CH-8092 Zürich, Switzerland

This program can be used to transform internal to atomic Cartesian coordinates, or Cartesian to internal coordinates, or to interconvert sets of internal coordinates. It can also be used to generate complete lists of all or selected types of internuclear distances, bond angles, and/or torsion angles for a given molecular structure.

The program is highly user-oriented. Structure modelling is facilitated by (a) the variety of ways in which new atoms can be specified (satisfying most needs in structural organic chemistry), (b) the possibility of introducing up to three equivalent atoms or whole methyl groups at a time, (c) the possibility of introducing flexible fragments of up to ten atoms with automatic fit to prespecified structural parameters (particularly useful for modelling ring structures), (d) a liberal use of symmetry elements and/or phantom atoms for the specification of new atoms, and (e) a number of built-in default values for commonly occurring situations. Input and output are formatted in a way that allows convenient handling on a desk terminal.

FORTRAN IV (CDC 6400/6500) Lines of Code: 2750