Spartan'06 Essential is the latest release of Wavefunction's Spartan line for Academic molecular Modeling labs. In addition to the performance, stability, and functionality provided by more than 15 years of professional software development, the following New Features have been added.
Graphical User Interface Features:
Seamless access to ChemDraw for building in 2D (must be licensed from CambridgeSoft)
Experimental IR spectra available from NIST (on-line) database
Available scaling of both calculated and experimental spectra
Retrieval of protein / nucleic acids from RCSB Protein Data Bank
Spartan Molecular Database extended to > 140,000 molecules. New search by name, formula, weight, and isomer options
Spartan Reaction Database - more than 1500 substructure searchable reaction types
Import of 2D CDX files and 3D CIF files
Automatic inversion of absolute configuration (enantiomer conversion)
Computational Enhancements:
New RM1 Semi Empirical
Recife Model 1, Reparameterization of AM1 with improved performance
New Solvation Method
MMFFaq provides structures utilizing the MMFF
forcefield and adds solvation energy from the Cramer Truhlar SM5OR
model, allowing for sorting of conformation with solvent taken into
account
Boltzmann Distributions
The Spartan Spreadsheet now provides both gas and aquesous Boltzmann
Distributions for groups of molecules
Accessible Surface Area
Surface Properties now included reporting of accessible surface
area and optionally will graphically demark inaccessible regions for
calculated electronic surfaces
