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630. MOLFIT: Superposition of Two Molecules
by Patrick K. Redington, Scientific Modeling
Associates, 593 Evesham Drive, Salt Lake City, Utah
84107
MOLFIT is a computer program designed to determine the
best superposition of two sets of molecular geometry.
One of the molecules is designated as the reference
molecule. Its coordinates are held fixed and, using
unitary transformations, the coordinates of the second
molecule are adjusted to minimize the quantity we call
+R. +R can be used to quantify the difference between
the two sets of molecular geometries.
MOLFIT can be used whenever it is necessary to compare
two sets of molecular geometries. Some examples of its
uses are:
1. Quantifying thedifference betweena
computationally optimized geometry and an experimental
one.
2. Quantifying the difference between geometries
optimized by different methods.
3. Quantifying the difference in geometry caused by a
chemical substitution.
Since +R is a function of molecular geometry, it is a
possible parameter for developing quantitative
structure activity relationships.
NOTE:In order to completely recompile this system
for modifications the user will need to have
access to the LINPACK routines which are
distributed by Argonne National Laboratories.
Due to the directory structure of this system, we will
need to distribute it in VAX BACKUP format. This means
that we can only distribute it on standard half-inch
magnetic tape or on a tape cartridge for the TK-70.
Lines of Code: 1724
FORTRAN 77 (VAX)
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