THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Sally Chapman, Karin Ringer Wright, Don L. Bunker, Alan Gelb, and Jesus Santamaria, Department of Chemistry, University of California, Irvine, California 92664

The program has been transcribed to a level of universal FORTRAN that should compile easily at most research minicomputer facilities. Output has been restricted to 75-column width and compressed for economy. Input and output devices are designated 5 and 6 respectively. The memory requirement is in the neighborhood of 12,000 16-bit words. A universal 16- bit random number propagator has been incorporated. This version will also run on large computers, with some sacrifice of efficiency and elegance.

The original program (QCPE 273) is a classical trajectory program for three-atom reactive (LEPS and HMF potentials) or unreactive (Morse exponential or Lennard-Jones) systems. Provision is made for the easy insertion of any other potential function. Starting conditions maybe either specified or automatically sampled or a mixture of both. Potential energy may be mapped and final histograms may be prepared.

FORTRAN IV Lines of Code: 1415 Recommended Citation: S. Chapman et al., QCPE 11, 316 (1976).