|
656. spiroVib: Graphics-Based Normal Mode Analysis
by Arka Mukherjee and Thomas G. Spiro, Department of Chemistry, Princeton University, Princeton, New Jersey 08544 The spiroVib program is a graphics-based, menu-driven interface to Normal Mode Analysis. It allows the user to interactively perform vibrational analysis of small to medium-size molecules (<150 atoms) and to visualize the frequencies, eigenvectors and potential energy distributions of the normal modes almost instantaneously. The program enables users to perform calculations with relative ease and to output the frequency and mode compositions in clear formats. The important features of the program are as follows: * Graphics-based, menu-driven Normal Coordinate Analysis program. * Real-time, mouse-driven rotation (in the x, y and z directions) and scaling of molecule * Compatible with Schachtschneider original programs^1. The ability to run CART, GMAT, ZSYM, UBZM, GFROOT and VSEC using the menu-driven user interface. * Visual description of normal modes through animation * The ability to import other formats like BIOGRAF (bgf) and BROOKHAVEN (pdb) * Limit the input to Cartesians, masses, connectivity and force constants: The program will be capable of automatically generating the complete z-matrix, which the user can edit. Symmetry coordinates can be generated automatically. * The ability to measure geometric parameters (distances, angles, dihedrals and wags) * Capable of producing plots of eigenvectors * Can be easily redimensioned to perform calculations on larger molecules * Hypertext help available * Can generate macros that record menu-selection and data input-output Reference: _________ 1. Schachtschneider, J. M., Shell Development Company, Technical Reports No. 57-65 and 231-264 (1962). Lines of Code: 75,387 FORTRAN 77 (Silicon Graphics) |