Spartan'04 from Wavefunction
Spartan '04 for Windows is the ultimate desktop application for research chemists in industry and academia. A full library of theoretical models, from molecular mechanics and quantum chemistry, are at your disposal. Organized behind the most sophisticated, yet intuitive, interface in the business. New NMR, UV/vis, Solvation, and Database modules extend Spartan's investigative diversity. Explore chemistry like never before.
At long last, a high school software application that facilitates the learning of chemistry through access to real scientific tools. Combining an easy to use graphical interface with a targeted set of computational functions, the Spartan High School Edition focuses over 12 years of commercial scientific software development toward helping your students connect to introductory chemistry topics with affordable, cutting-edge technology.
Spartan Graphical User Interface.
Spartan'04 has a single, integrated, easy-to-use GUI. In very little time, one can build/manipulate molecules, run molecular mechanics and quantum chemical calculations, display results with Spartan graphics, property boxes, spreadsheets, spectra, plots, and text output.
Builders and More:
- Entry - Accesses libraries of common organic fragments (e.g., "sp3 carbon"), functional groups and rings for easy construction of organic molecules.
- Expert - Extends building throughout the entire Periodic Table. Includes groups, rings and a library of common ligands.
- Peptide - Accesses a library of amino acids for construction of polypeptides as helices, b sheets or in user-defined conformations.
- Nucleotide - Accesses a library of nucleotide bases for construction of single or double stranded DNA or RNA as A, B, or Z helices or in user-defined conformations.
- Custom - Access to a library of additional functional groups, rings and ligands.
- Clipboard - Access to any molecule or molecular fragment which has previously been constructed.
- Spartan Molecular Database - Access and auto retrieve/replace constructed or imported structures from an extensive library of 50,000* molecules, pre-calculated at up to 5 quantum theory levels: HF/3-21G, HF/6-31G*, EDF1/6-31G*, B3LYP/6-31G*, and MP2/6-31G* models. Retrieved data includes: the name, geometry, gas-phase energy, estimated (aqueous) solvation energy, HOMO and LUMO energies, dipole moments, electrostatic-fit atomic charges, surface area, volume, weight and symmetry.
- * Initial release will contain over 50,000 structures -- this number is expected to grow by ~ 25% per year (future releases will include transition states and organometallics). Annual updates will be available for customers with maintenance.
- User Generated Database - A parallel database to the Spartan Molecular Database can be constructed to extend the above features to additional theory levels, and molecules of user interest.
- Structure Refinement - Allows fast pre-calculation energy minimization to assist users with the construction of molecules (uses MMFF94 molecular mechanics force field).
- Transition States - Provides guesses for transition states by pattern matching to an extensive library of pre-calculated structures. The user needs only to specify reactant(s) and "reaction arrows". Transition state geometries for reactions not contained in the library are generated using the linear synchronous transit method.
- Cambridge Database - Accesses the Cambridge Structural Database (CSD)* of over 290,000 experimental X-ray crystal structures for organic and organometallic molecules, together with their literature references. Spartan optionally adds hydrogens and refines hydrogen positions.
- *CSD may be licensed from the Cambridge Crystallographic Data Centre or one of its distributors. Wavefunction, Inc. is the US distributor for government, academic and non-profit organizations.
- Tautomers - Automatically detects proton tautomers of heteroatoms, and optionally generates a list file with all tautomer structures.
Graphical Displays:
- Molecular Models - Molecular structures may be displayed in several styles, including: wire, ball-and-wire, tube, ball-and-spoke, and space-filling models. User-defined planes and points may be added to the models, and geometrical parameters (bond lengths, angles, dihedral angles) as well as surface area and volume (of space-filling models) may be measured. An arrow may be attached to the model, indicating the sign and direction of the calculated dipole moment.
- Biopolymer Models - Display options for polypeptides and polynucleotides, include the popular "ribbon" format, as well as 'lines' or 'beads', with the option to customize color based on secondary structure, strand or residue type.
- Hydrogen Bonds - Optionally displays graphical indicator of hydrogen bonds.
- Surfaces and Maps - Electron densities, spin densities, molecular orbitals, electrostatic potentials and local ionization potentials may be displayed as isosurfaces or color mapped on top of isosurfaces. Surfaces and maps may be displayed as opaque or translucent solids, meshes, or as a series of "dots". Area and volume of a displayed surface may be measured and property value at a selected surface location may be queried.
- Slices - Electron densities, spin densities, molecular orbitals, electrostatic potentials and local ionization potentials may be displayed as contour plots.
- Animations - Molecular models and associated surfaces, maps and slices for molecules contained within a list may be displayed in sequence, either by manual stepping or by rapid automated stepping ("animation"). This allows visualizing changes in property throughout a chemical reaction or a conformational motion. A "special case", involving motion along the normal mode, is useful for establishing whether a transition state smoothly connects reactants and products. Animations can be exported as AVI files.
- Stereo 3D - Molecular models and associated graphics can be displayed in 3D using color filtration techniques.
- Multiple Molecules - As many molecules as desired may be displayed simultaneously on screen, together with any associated graphics. Molecules may be aligned based on structural similarities, and displays may be customized to emphasize important regions using color or multiple molecule styles.
Dialogs:
- Calculations - A single dialog allows easy specification of all aspects of a molecular mechanics or quantum chemical calculation. Another dialog allows specification of surfaces, property maps and slices.
- Output - Individual dialogs are available for normal "text" output and for more detailed output.
- Properties - Dialogs display calculated properties (energies, dipole moments and atomic charges, among other quantities) without having to examine "text" output.
- Spreadsheet - A spreadsheet is available to collect calculated quanties for molecules contained in a list. 2D and 3D plots may be made using this data.
- Surfaces - A single dialog for requesting graphical indicators as molecular surfaces.
Other GUI Features:
- Import and Export - Rapid conversion to and from PDB, SYBYL Mol and Mol2, MacroModel, SDF, TGF, and MOL files to and from Spartan'04 internal format.
- Export Graphics via an Assortment of File Types - Save Spartan formatted graphics as BMP, JPEG, PNG and AVI file formats (for animation).
- Clipboard - Cut/Copy/Paste to standard Windows applications from the Spartan GUI.
Spartan Computational Methods.
Spartan'04 provides a wide range of computational methods in order to address the needs of educators, bench chemists, and professional molecular modelers. All methods are easily accessed via Spartan's seamless graphical interface, putting real computational power just a few clicks away.
Spartan Molecular Properties.
In addition to energies, equilibrium and transition-state geometries and frequencies, Spartan'04 provides a number of valuable properties.
- Atomic Charges - Mulliken and Natural Bond Orbital Charges are available as are charges based on fits to electrostatic potentials.
- Thermodynamics - Enthalpies, entropies and free energies as well as isotope effects, based on calculated geometries and vibrational frequencies.
- Electrical - Dipole, polarizabilities and hyperpolarizabilities (semi-empirical methods only).
- Solvation - Aqueous solvation energies from SM5.4 model.
Features New or Changed in Spartan'04 for Windows (over Spartan'02 for Windows):
Graphical Interface:
- Infrared spectra plots from calculated IR data
- 13C NMR plots from Hartree-Fock molecular orbital theory
- Spartan Molecular Database
- Display of hydrogen bonding
- Interface to and on-the-fly searching of the Spartan Molecular Database
- Generation and following Intrinsic Reaction Coordinates (IRC)
- Import / Export of SDF, TGF, and MOL files (2D) Export of graphics as PNG files
- Inversion of chiral centers
- User control of animation speeds
- Bond-types displayed for both Tube and Ball-and-Spoke models
- Help functions available in individual dialogs
System Requirements (Minimum)
- Intel Pentium II, AMD Athlon and more recent
- 128 MB RAM with 1GB disk space
- Windows 98 and up
- 16 bit, 800x600 (or higher) graphics resolution
- Microsoft Internet Explorer 4.01
Spartan'04 from Wavefunction
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