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A Graphical User Interface for PC GAMESS
Wayne P. Anderson, Department of Chemistry, Bloomsburg
University of Pennsylvania, Bloomsburg, PA 17815
Recent advances in the processing power of personal
computers has made it possible to carry out ab initio quan-
tum mechanical calculations on relatively large systems.
Although powerful commercial programs are available for
PCs, the cost of such programs can be prohibitive for chem-
istry departments that have small budgets. The program
GAMESS (for UNIX and Linux systems; ref 1) and its de-
rivatives, MacGAMESS (for Mac OS; ref 2) and PC
GAMESS (for Windows; ref 3), are attractive alternatives that
can be obtained without charge. While MacGAMESS has a
graphical user interface (GUI) and visualizer called
MacMolPlt (4), there is no comparable GUI for PC
GAMESS. Therefore, a graphical user interface, pcgRun, has
been developed for PC GAMESS. The interface is designed
to interact with a text editor, a molecule builder, and a viewer
of the users choice. It also allows the user to easily generate
an input file for a PC GAMESS calculation. The interface
has been tested under Microsoft Windows 95, Windows 98,
Windows 2000, and Windows XP operating systems.
Description of the Interface
The BUILD button allows the user to open any mo-
lecular editor that allows files to be saved in .pdb, .mol, .xyz,
or Calleo .mcm format, such as ACD ChemSketch (5). An-
other alternative is to use ISIS/Draw (6) to draw the 2D struc-
ture of the molecule, and then to import the structure into
ViewerLite (7) for the 2D-to-3D conversion.
Once an initial structure has been built, the GAMESS
INPUT button is used to open up a window that allows
the user to set many of the input parameters for a PC
GAMESS run. Many of the keyword options in PC
GAMESS can be set using the list boxes in this window.
The RUN button initiates a PC GAMESS calculation.
The output file can be viewed at any time using the desig-
nated button on the interface. When the job is completed,
the SAVE JOB button saves the output file (.out), the punch
file (.dat), and .pdb and .xyz versions of the final geometry
to the designated output directory. The structure and other
properties of the molecule, such as MOs and electrostatic
potentials, can then be viewed using a designated viewer. If
a Hessian is calculated, a simulated version of the calcu-
lated IR spectrum can be generated.
968 Journal of Chemical Education Vol. 80 No. 8 August 2003 JChemEd.chem.wisc.edu
William F. Coleman
Wellesley College
Wellesley, MA 02481
W Edward W. Fedosky
University of WisconsinMadison
Madison, WI 53715
Figure 2. The pcgRun main window.
Acknowledgments
The pcgRun GUI was developed in conjunction with
the MoleCVUE (Molecular Computation and Visualization
in Undergraduate Education) Project. For information on
MoleCVUE, go to http://chem.etown.edu/MoleCVUE (ac-
cessed Jun 2003).
Literature Cited
1. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.;
Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.;
Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Mont-
gomery, J. A. J. Comput. Chem. 1993, 14, 13471363.
2. Bode, B. M. MacGAMESS, Ames Laboratory, Iowa State Uni-
versity, Ames, IA 50011. http://www.msg.ameslab.gov/GAMESS/
dist.mac.shtml (accessed Jun 2003).
3. Granovsky, A. A. PC GAMESS, Moscow State University,
Moscow, Russia. http://www.msg.ameslab.gov/GAMESS/
pcgamess.shtml (accessed Jun 2003).
4. Bode, B. M.; Gordon, M. S. J. Mol. Graphics Mod. 1998, 16,
133138.
5. ACD/ChemSketch, Advanced Chemistry Development, Inc.:
Toronto, Ontario, Canada. http://www.acdlabs.com/download/
chemsk.html (accessed Jun 2003).
6. ISIS/Draw, MDL Information Systems, Inc.: http://
www.mdli.com/ (accessed Jun 2003).
7. ViewerLite, Accelrys, Inc.: http://www.accelrys.com/ (accessed
Jun 2003).