Scigress
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SCIGRESS | |
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SCIGRESS running on Windows | |
| Developer(s) | Fujitsu Limited |
|---|---|
| Stable release | 2.4(3.1) / July 2013 |
| Development status | Active |
| Written in | C++, C, Java, Fortran |
| Operating system | Windows XP and later, Linux |
| Available in | English |
| Type | Computational Chemistry, Simulation software |
| License | Proprietary commercial software |
| Website |
www |
SCIGRESS is molecular modelling, computational chemistry, drug design and materials science software suite, a successor to CAChe (Computer Aided Chemistry) software.
About SCIGRESS
SCIGRESS is a molecular modeling suite dedicated for both experimental and computational chemists and biochemists. SCIGRESS enables the researchers to study and design wide range of molecular systems:
Functionality
- Intuitive, easy to learn, property driven user interface including molecule editor and batch processing.
- Theory levels: DFT, semi-empirical, molecular mechanics and dynamics.
- Determination of low energy conformations and thermodynamic properties.
- Calculation and 3D-visualization of electronic properties: partial charges, orbitals, electron densities, and electrostatic surfaces and more.
- Analysis of reactions: transition states and intrinsic reaction coordinates.
- Spectroscopic properties analysis: IR, UV-VIS, NMR.
- Study of phase transitions, expansion, crystal defects, compressibility, tensile strength, adsorption, absorption, thermal conductivity.
- Protein handling and protein-ligand docking on quantum level.
- Multiple presentation-quality visualization options and movie creation.
Capabilities summary
- Molecular mechanics
- MM2, MM3
- Semi-empirical methods
- DFT
- Study of reactivity
- Protein-ligand docking, Molecular Dynamics
- User-friendly interface
- Presentation quality graphics
- QSAR
- Automated model builders
- Polymers (Homopolymers, block polymers, dendrimers), proteins, crystals
- Needleman–Wunsch alignment
See also
References
External links
This article is issued from Wikipedia - version of the Saturday, August 30, 2014. The text is available under the Creative Commons Attribution/Share Alike but additional terms may apply for the media files.