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QCMP120. VIBRAM: Vibrational Animation of Molecules
by Jan L. M. Dillen, Department of Chemistry, University of Pretoria, South Africa VIBRAM is a program designed to show real-time vibrational animation of molecules. VIBRAM does not calculate the vibrational modes of a molecule, but, rather, reads in information about these modes and produces an animated picture of them. The vibrational modes of a molecule can be calculated by a variety of available force field programs, semi- empirical and quantum mechanical programs. To animate vibrations, VIBRAM needs a set of atomic coordinates and the Cartesian eigenvectors representing each mode. Because most programs that calculate vibrational motions will produce normalised eigenvectors, the animated picture of some modes may appear to be highly exaggerated, especially if only a few atoms are involved in the motion. Despite this, typical motions of groups described by spectroscopists as, e.g., wagging, rocking, scissoring, etc. are easily recognised. Lines of Code: 2210 TURBO Pascal¿ v. 6.0/VGA Graphics |