SCIGRESS 1.0
SCIGRESS is molecular design modeling software currently available for Microsoft Windows XP or Vista. A state-of-the-art molecular builder and visualizer enables the researcher to import experiment structures using a variety of industry standard formats, or to build novel structures using a multi-function tool palette. SCIGRESS integrates Scigress Explorer and Materials Explorer into one powerful suite.
Tools available to the researcher for analyzing molecular structure and properties include the following (compute engines or interfaces required to evaluate properties are shown in parentheses):
Reaction mechanism determination via determination of reaction transitions states and evaluation and visualization of intrinsic reaction coordinates (MO-G)
Determination of low energy conformations (CONFLEX)
Vibrational analysis including visualization of IR spectra and normal modes of vibration
Interactions with radiation including visualization of UV-visible spectra, and identification of molecular orbitals responsible for orbitals electronic transitions (ZINDO, MO-S)
3D-visualization of electronic surfaces including orbitals, electron densities, and electrostatic surfaces (Huckel MO-G, ZINDO)
Visualization of experimental crystal and protein structures (Workspace, SequenceView)
Molecular mechanics and dynamics (Mechanics)
