180 COMPUTER HARDWARE, SOFTWARE
Wavefunction, Inc. at http://www.wavefun.com offers molecular modeling
software under the Spartan name. A wide variety of Spartan software versions
are available, ranging from a basic program for student use to more complete
software suites. Windows and Macintosh operating systems will run Spartan-
Model, Spartan Student, Spartan P - Chem, and Spartan 04 Essential versions
of the software. Spartan 04 runs on Linux - or Macintosh - based machines, and
Spartan 06 runs on Windows. The latest Spartan TM 06 release offers all features
and methods included in the Spartan TM Essential Edition and, in collaboration
with Q - Chem, provides a full range of post - Hartree – Fock methods including
Density Functional, M ö ller Plesset, thermochemistry recipes, and an assort-
ment of advanced correlated approaches. Q - Chem 3.0 is a comprehensive ab
initio quantum chemistry package. It is available fully integrated as the back
end of Spartan TM 06 and stand - alone (LINUX, Mac OS and other UNIX
platforms). Spartan users may import and export fi les from the Protein Data
Bank (PDB) and other drawing and modeling programs. For molecular
mechanics energy minimizations, the programs use the SYBYL force fi eld.
Semiempirical methods included are AM1 and AM1 - SM2 for solvation, along
with PM3 and PM3(tm). Possible Hartree – Fock ab initio calculations use the
basis sets 3 - 21G, 3 - 21G( ), and 6 - 31G .
Some of the many other drawing, modeling, and computation programs are
listed below. Some of these have been already mentioned or referenced in
previous material in this section. AMBER carries out molecular simulations,
particularly of large biomolecules.^44 Website: http://amber.scripps.edu/.
CHARMM also carries out molecular simulations, particularly of large bio-
molecules.^45 Website: http://yuri.harvard.edu/. The GROMOS program carries
out molecular simulations.^46 Website: http://www.igc.ethz.ch/gromos. MOBY is
a molecular modeling package for the PC. For applications in inorganic chem-
istry see reference 47.
4.5.1 Mathematical Software,
Information on the useful graphing program SigmaPlot is found at http://www.
systat.com/products/sigmaplot/ (for Windows - based operating systems) and
DeltaGraph (for Macintosh or Windows) at http://secure.redrocksw.com/store/
home.php. SigmaPlot will display multiple graphs, bar charts, 3D mesh and line
plots and ternary plots. Both programs import data entered into Microsoft
Offi ce Excel TM fi les.
Design Science, Inc. provides MathType ( http://www.dessci.com/en/ ), the
professional version of the Microsoft Equation Editor. It is an interactive tool
for Windows and Macintosh that lets users create mathematical notation for
word processing and desktop publishing documents, web pages, and presenta-
tions. Their product WebEQ builds interactive mathematics on the web.
Wolfram Research at http://www.wolfram.com/ supplies Mathematica,
now in version 5.2. This program does everything mathematical from simple
calculator operations to large - scale programming and interactive document