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QCMP079. SCA: Systematic Conformational Analysis
by P. J. De Clercq, J. Hoflack and S.
Cauwberghs, Laboratory for Organic Synthesis,
State University of Ghent, Krijgslaan 281, B-
9000 Gent, Belgium
SCA is an easy-to-use program which carries
out a full semi-quantitative conformational
analysis on isolated, fused or bridged ring
systems starting from a two-dimensional
representation of the molecule. At present,
the analysis is restricted to systems
containing five-, six- or seven-membered ring
systems.
Structures are input as two-dimensional
planar rings with alpha and beta
stereodesignators. The output consists of a
list of computed conformations with
approximate conformational energies and
Cartesian coordinates for all deduced
conformations. These conformations can be
rearranged into the format used by other
programs such as Macromodel or can be used to
build an input file for MMP2. Thus, the
program allows for the rapid generation of
all reasonable starting geometries for
further minimization by molecular mechanics
calculations.
Hardware requirements include an IBM PC/XT/AT
with 512 Kb internal memory, a hard disk, an
EGA board with at least 256 Kb memory, and a
Microsoft Mouse.
Borland TURBO PASCAL
Lines of Code: 13,296
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