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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 |