Materials Studio
| Materials Studio | |
|---|---|
| Developers | Accelrys, now BIOVIA |
| Initial release | 2000[1] |
| Stable release | 5.5.2[2]
/ 2017 |
| Repository |
|
| Engine | |
| Operating system | Windows 7, 8 |
| Platform | IA-32, x86-64 |
| Available in | English |
| Type | Materials science, chemistry |
| License | Proprietary commercial |
| Website | www |
| As of | 7 August 2016 |
Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular dynamics simulation, and quantum mechanics.[3]
This software is used in advanced research of various materials, such as polymers, carbon nanotubes, catalysts, metals, ceramics, and so on, by universities (e.g., North Dakota State University[4]), research centers, and high tech companies.
Materials Studio is a client–server model software package with Microsoft Windows-based PC clients and Windows and Linux-based servers running on PCs, Linux IA-64 workstations (including Silicon Graphics (SGI) Altix) and HP XC clusters.
Software components
[edit | edit source]- Analytical and Crystallization: to investigate, predict, and modify crystal structure and crystal growth.
- Morphology
- Polymorph Predictor
- Reflex, Reflex Plus, Reflex QPA: to assist the interpretation of diffraction data for determination of crystallic structure, to validate the results of experiment and computation.
- X-Cell: indexing for medium- to high-quality powder diffraction data from X-ray, neutron, and electron radiation sources.
- Quantum and Catalysis
- Adsorption Locator: to find the most stable adsorption sites for various materials, including zeolites, carbon nanotubes, silica gel, and activated carbon
- CASTEP: to predict electronic, optical, and structural properties
- ONETEP: to perform linear-scaling density functional theory simulations
- DMol3: quantum mechanical methods to predict materials properties[5]
- Sorption: to predict fundamental properties, such as sorption isotherms (or loading curves) and Henry's constants
- VAMP: high-speed calculation of a variety of physical and chemical molecular properties, e.g., for quick screening during drug discovery
- QSAR, QSAR Plus: to identify compounds with optimal physicochemical properties.
- Polymers and Classical Simulation: to construct and characterize models of isolated chains or bulk polymers and predict their properties
- Materials Component Collection
- Materials Visualizer
Basic workflow
[edit | edit source]- Materials Visualizer is used to construct/import graphical models of materials
- Accurate structure is determined by quantum mechanical, semi-empirical, or classical simulation
- Various required properties may be predicted/analyzed
See also
[edit | edit source]- Quantum chemistry computer programs
- Comparison of software for molecular mechanics modeling
- Molecular design software
- List of software for Monte Carlo molecular modeling
- List of software for nanostructures modeling
References
[edit | edit source]- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ BIOVIA Materials Studio overview, BIOVIA website
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ DMol3