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William F. Coleman Wellesley College Wellesley, MA 02481
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Edward W. Fedosky University of Wisconsin–Madison Madison, WI 53715
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 quantum mechanical calculations on relatively large systems. Although powerful commercial programs are available for PC’s, the cost of such programs can be prohibitive for chemistry departments that have small budgets. The program GAMESS (for UNIX and Linux systems; ref 1) and its derivatives, 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 user’s 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 molecular editor that allows files to be saved in .pdb, .mol, .xyz, or Calleo .mcm format, such as ACD ChemSketch (5). Another alternative is to use ISIS/Draw (6) to draw the 2D structure 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 designated 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 calculated IR spectrum can be generated.
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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 (accessed 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.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347–1363. 2. Bode, B. M. MacGAMESS, Ames Laboratory, Iowa State University, 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, 133–138. 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).
Journal of Chemical Education • Vol. 80 No. 8 August 2003 • JChemEd.chem.wisc.edu
