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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP053. MOLSV: Calculation of Molecular Volume
and Surface Area
by Graham M. Smith, Merck Sharp and Dohme
Research Laboratories, Rahway, New Jersey
07065 (QCPE 509)
Converted by K. J. Tupper, QCPE
The method used to calculate the volume is
based on a numerical integration using a
nearly uniform distribution of points inside
a sphere. The integration is done atom by
atom using the following procedure. A unit
sphere containing 1800 points is scaled to
the size of the atom being considered and
moved to be centered at the atomic center.
Then, for every atom which overlaps the atom
in question, a plane is constructed
perpendicular to the connecting line which
then passes through the point of the
intersection of the two atomic surfaces. All
points which lie on the side of the plane
away from the atomic center are discarded.
When this process is done, the unique volume
for this atom can be calculated as the
product of the number of points remaining and
the volume per point value obtained by
dividing the original atom volume by 1800.
This is repeated for all atoms in the
structure and a final sum is taken to obtain
the overall volume.
FORTRAN 77 (Microsoft 3.31)
Lines of Code: 1100
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