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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section10
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225. MOLAREA: Calculation of the Surface Area of a
Non-Spherical Molecule or Molecular Cavity in a Fluid
from the Van Der Waals Radii of Component Atoms
by Robert B. Hermann, Eli Lilly and Company,
Indianapolis, Indiana 46206
A molecule is represented geometrically as a collection
of spherical atoms of the appropriate radii. The
program then calculates numerically the exposed surface
area of such an assembly of intersecting spheres of
arbitrary size. If the appropriate radii are chosen to
be the sum of the van der Waals atomic radii and a
solvent molecule radius, then the surface area
calculated may be interpreted as that of the cavity
formed by placing a solute molecule in a solvent
composed of spherical molecules.
The program currently is dimensioned to handle 50
atoms.
FORTRAN IV
Lines of Code: 694
Recommended Citation: R. B. Hermann, QCPE 11, 225
(1973).
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