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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)
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