THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Bingze Wang and George P. Ford, Department of Chemistry, Southern Methodist University, Dallas, Texas 75275

ELLIPSOID calculates the effective ellipsoidal (spheroidal or spherical) cavities of solute molecules by minimizing the simplified average solute-solvent interaction as described by G. P. Ford and B. Wang, J. Comp. Chem., l3, 229 (1992). The output consists of the semi- axes, the coordinates of the center, and the Euler angles of the optimized ellipsoid together with the distances of the nuclei to the cavity surface, and the coordinates of the molecules in the Cartesian system of the ellipsoid. Only the Cartesian coordinates of the molecule are required for input. Cavities computed in this way can be used for calculations of hydration energies in multipole expansion methods of the kind developed by Rinaldi et al. (e.g., D. Rinaldi, P. E. Hoggan and A. Cartier, QCPE Bulletin, 9, 128 (1989)).

Lines of Code: 1466 FORTRAN 77 (Microsoft 5.1)