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624. ELLIPSOID: Calculation of Ellipsoidal and Spherical
Cavities of Molecules
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., 13, 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 molecule 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 the calculation of hydration energies in multipole expansion methods of the kind developed by Rinaldi et al. (e.g., D. Rinaldi, P. E. Hogan and A. Cartier, QCPE Bulletin, 9, 128 (1989)). NOTE:While this program was developed in an IBM VM environment, it was tested on an IBM RS/6000 and should compile and run on virtually any modern computer. Lines of Code: 1466 IBM FORTRAN 77 (VM) |