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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section12
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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)
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