A Desktop Calculator for the Karplus Equation

Abstract

The Macintosh program SWEET J solves equations of the Karplus type both numerically and graphically. Users of the program can change the coefficients to fit particular classes of chemical compounds. The Karplus−Altona equation is also implemented, which takes into account both the electronegativity and the orientation of the substituents on the fragment H−C−C−H. The program has many features which make it extremely easy to use: the fragment under observation is displayed in the Newman projection; the dihedral angle can be changed with the mouse; and the absolute configuration at stereogenic centers is ascertained by the computer. The executable program and its source code are available free.