THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Ronald M. Jarret and Martin Saunders, Department of Chemistry, Yale University, New Haven, Connecticut 06511

Using any standard Tektronix terminal or other device such as an IBM-PC which is set up to emulate such a terminal, this program permits very convenient, rapid input of molecular structures. Starting from any atom and using directions of successive bonds to other atoms, the program generates Cartesian coordinates for all atoms in the molecule. Approximate positions of hydrogen atoms and unshared electron pairs on carbon, oxygen and nitrogen are calculated from the heavy atoms' coordinates. A file is then written which is directly suitable for Allinger's MM2 molecular mechanics program, greatly facilitating its use.

This program uses the so-called "turtle" algorithm to approximate the starting coordinates which will, of course, be readily refined by the MM2 system.

FORTRAN 77 (VAX) Symbolic Cards: 300