One of the greatest molecular modeling applications available has recently been upgraded for OS X. Wavefunction has long been a supporter of the Macintosh platform going back to OS 9 days and even ran a series of ads along with Apple in Scientific American as I recall. At any rate, I was a enthusiastic user of MacSpartan back when I was doing molecular modeling work and I was most happy to hear that the company was moving their product to OS X. Because of the support and optimization for the G5 processor, Spartan 04 for the Macintosh will likely be much faster than the equivalent Spartan would be on Linux or even the SGI O2 or Octane hardware I also ran Spartan on. But here is the deal that should really make the sale to folks in this market……For the cost of a single SGI Octane, one can purchase TEN fully equipped PowerMac G5s. This alone should make a compelling argument for many labs and schools working with Spartan to choose OS X as a platform. When you add in support costs for Windows and Linux with the security issues of Windows, Spartan on OS X is an absolute no-brainer.
At any rate, here is the news release I just received:
Spartan ’04 for Macintosh now shipping.
IRVINE, Calif. – Feb. 11, 2005. Wavefunction, Inc. announces the availability of Spartan ?04 for Macintosh. Supporting Mac OS 10.3 or higher and fully optimized for Apple?s G5 processors, this much anticipated update is now shipping. Spartan has never been more powerful on the Macintosh platform.
New Features to Spartan ?04 (over Spartan ?02):
Graphical User Interface
– Infrared (IR) spectra plots from calculated IR data
– 13C-NMR plots from Hartree-Fock molecular orbital theory
– UV/vis spectrum plots from Hartree-Fock and CIS or DFT and TDDFT
– Spartan Molecular Database: direct and substructure searching
– Display hydrogen bonds
– Automatic on-screen centering of molecules
– Inversion of chiral centers
– Help functions available in individual dialogues
– Import/Export of SDF, TGF and SKC files (2D)
– NMR Spectra Currently chemical shifts are available from Hartree Fock models. Future development will implement coupling constants and extend this capability to include Density Functional models.
– UV/vis Spectra Vertical Excitation is available using either Hartree Fock and CIS models, or DFT and TDDFT models.
– Conformations Searching Now includes the optional use of nuclear Overhausser effect data.
– Intrinsic Reaction Coordinate Constructs a series of steps which smoothly follow the reaction coordinate from the transition state to both reactants and products.
– Solvation Model for Molecular Mechanics The SM50R model from Cramer and Truhlar has been implemented for aqueous solvation energies, allowing solvation energies to be used in conjunction with conformational searching.
– Spartan Molecular Database A seamless interface to an extensive data source of more than 50,000 molecules pre-calculated at up to 5 quantum chemical models is included. All entries contain molecule name, gas-phase energy, aqueous solvation energy, EHOMO, ELUMO, dipole moments, electrostatic-fit atomic charges, surface area, molecular volume, weight, and symmetry.
Complete product description and pricing information is available at the updated Spartan ?04 for Macintosh webpage:
– G4 processor or higher
– Mac OS 10.3.0 (Panther) or higher (10.3.4 or higher recommended)
– 256 MB RAM (1GB RAM recommended)
– 1 GB hard disk space
– 800 x 600 graphics resolution
For more information on features or licensing, please contact:
18401 Von Karman Avenue, Suite 370
Irvine, CA 92612
(949) 955-2118 FAX