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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) |