Wavefunction Spartan Student Edition College

Finally, a serious molecular modeling package for teaching and learning chemistry. Combining Spartan's easy to use graphical interface with a targeted set of computational functions, Wavefunction provides molecular modeling technology in support of chemistry education like never before...

FEATURES

Graphical User Interface

Spartan Student Edition has a single, fully-featured GUI that many consider to be the best in the business. The Student Version GUI is based on the easy to use Spartan'04 interface. In very little time, you can build and manipulate molecules, run molecular mechanics and quantum chemical calculations, and display results in text output, tabulated spreadsheet and plots, and in graphical form.


Builders and More:
Organic - Accesses a builder for common organic fragments (e.g., "sp3 carbon"), functional groups and rings for easy construction of organic molecules.

Inorganic - Extends building throughout the Periodic Table. Includes a library of common ligands.

Peptide - Accesses a builder of amino acids for construction of polypeptides as a helices, b sheets or in user-defined conformations.

Nucleotide - Accesses a builder of nucleotide bases for construction of double stranded DNA helices as either A or B DNA.

Structure Refinement - Allows fast minimization inside the builders using MMFF94 molecular mechanics.

Transition States - Provides guess for transition states by pattern matching to an extensive library of precalculated structures. The user needs only to specify reactant(s) and "reaction arrows". The "fallback" is the linear synchronous transit method.

Student Spartan Molecular Database - A library of more than 6,000 commonly encountered molecules is included with the Spartan Student Edition. Automatically searched when building, available data includes: name, geometry, gas-phase energy, solvation energy (aqueous), frontier molecular orbitals, dipole moments, charges, surface area, volume, molecular weight and symmetry.


Graphical Displays:

Molecular Models - Molecular structures may be displayed in one of several styles, from simple wire and ball-and-wire models, to tube and ball-and-spoke models, to space-filling models which depict actual size. 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 a space-filling model) may be measured. An arrow may be attached to the model showing sign and direction of the dipole moment.

Biopolymer Models - Ribbon displays for polypeptides and polynucleotides. Display large biopolymers in the popular "ribbon" format with customized color based on strand, secondary structure, or residue type.

Surfaces and Maps - Electron densities, spin densities, molecular orbitals, and electrostatic potentials may be displayed as isosurfaces or color maps 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.

Animation - Molecular models and associated surfaces and maps 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 which involves motion along a normal mode, is useful for establishing whether a transition state smoothly connects reactants and products.

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 structure similarities.


Dialogs:

Calculations - A single dialog allows easy specification of all aspects of a molecular mechanics or quantum chemical calculation. Other dialogs allow specification of surfaces, property maps, slices, and IR spectra.

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 quantities for molecules contained in a list. 2D plots may be generated using this data.

Output - An individual dialog is available for "text" output of calculated data.


Other GUI Features:

Import and Export - Rapid conversion to and from PDB, SYBYL Mol. and Mol2, and MacroModel molecular structure files to Spartan Student Edition internal format.

Export Graphics via an Assortment of File Types - Export of graphics as BMP, JPEG, and AVI file formats (for animation).


The Spartan Computational Methods.

Spartan Student Edition provides a targeted set of computational methods in order to address the needs of educators and students. All methods are easily accessed via Spartan's seamless graphical interface, putting real computational power at your fingertips.


Methods:

Molecular Mechanics - Molecular mechanics is presently the only practical method for calculations on very large molecules. Molecular mechanics models may be applied to molecules containing up to 1,000 atoms. MMFF94 has been specifically parameterized to reproduce geometries and conformations of organic molecules and biopolymers.

Semi-Empirical Molecular Orbital - Semi-empirical models are the simplest of the quantum chemical schemes, and are useful for equilibrium and transition-state structure calculations. The semi-empirical method included in the Student Version, PM3, has proven to be a reliable tool for geometry calculations on transition metal inorganic and organometallic compounds. Semi-empirical models are applicable to molecules containing up to 50 atoms. PM3 parameters for most transition metals are now available.

Hartree-Fock Molecular Orbital - Hartree-Fock models are ideal for structure, energy and property calculations, in particular for organic molecules. They are applicable to molecules containing up to 30 atoms. Two extensive basis sets are included: 3-21G and 6-31G*.


Tasks Performed by Spartan Student Edition:

Energy - Determine total energy (Hartree-Fock), heat of formation (semi-empirical) or strain energy (molecular mechanics).

Equilibrium Geometry - Determine equilibrium geometry.

Transition State Geometry - Determine transition-state geometry.

Calculate and Plot IR Spectra - Calculate and plot normal-mode vibrational frequencies. Useful not only for calculation of vibrational spectra but also to establish whether or not a geometry corresponds to an energy minimum or to a transition state.

Energy Profile - Scan one or more geometrical coordinates. Useful to locate a transition state along a reaction coordinate and to analyze conformational energy changes.


Spartan Molecular Properties.

In addition to energies, equilibrium and transition-state geometries and frequencies, Spartan Student Edition provides a number of valuable properties.

Atomic Charges - Charges are available 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 moments available from quantum chemical calculations.

Solvation Aqueous solvation energies from SM5.4 model.


New Features

Features New or Changed in Spartan Student Edition:
Infrared spectra plots from calculated IR data

• Display of hydrogen bonding
• On-the-fly searching of the Student Spartan Molecular Database
• Inversion of chiral centers
• User control of animation speeds
• Bond-types displayed for both Tube and Ball-and-Spoke models
• Automatic centering of molecules

• This pricing is for Colleges only.
• Lab Packs of 10 or higher include 1 Instructor's Edition of Spartan Essential for Windows/Mac and the reference, "A Guide to Molecular Mechanics and Quantum Chemical Calculations".