Web MO A WebBased Interface for MOPAC Jordan
Web. MO: A Web-Based Interface for MOPAC Jordan R. Schmidt and William F. Polik Department of Chemistry, Hope College, Holland, MI 49423
Outline What is Web. MO? Traditional Computational Chemistry Web. MO – Computational Chemistry on the Web Live Demonstration (www. webmo. net)
What is Web. MO? A free, web-based interface to computational chemistry Provides a graphical front-end for job creation and visualization of results Interfaces with traditional computational packages such as MOPAC, Gaussian, and GAMESS
Traditional Comp. Chemistry Barriers to General Used only by computational chemistry “specialists” due to difficulty and expense Input given through complex text files Voluminous text output Theory Job Options Geometry
Traditional Comp. Chemistry Barriers to Educational Use Adequate computational resources Requires high-end computers Requires installation and maintenance of specialized software on each computer Requires multiple licenses for a classroom Steep learning curve Large time investment required to learn the intricacies of each program and input file format Detracts from time that could be used to learn theory and practice of computational chemistry
Web. MO Computational Chemistry on the Web Nearly complete accessibility – Web browser and computer are only requirement Single, intuitive interface to every program Graphical display and summary of results, rather than pages of text Makes computational chemistry readily accessible to non-specialists - Undergraduates - Research students - Synthetic chemists
Web. MO Key Features Users draw structures in a 3 D java editor, run calculations, and view results, all from their web browser No software to install on the client Support for MOPAC 6/7/2000, Gaussian 94/98, and GAMESS Simple enough for undergraduate curriculum; flexible enough for research
Web. MO Login
Web. MO Build Molecule
Web. MO Editor
Web. MO Editor Menu Items File Edit Tools View Build Adjust Clean-Up Help
Web. MO Editor Dialog Boxes
Web. MO Computational Engine
Web. MO Job Options
Web. MO Job Manager
Web. MO View Job
Web. MO Visualize Results Dipole Moment Partial Charge
Web. MO Visualize Results Vibrational Mode IR Spectrum
Web. MO Visualize Results Table of Results NMR Spectrum
Web. MO Pro Visualization of Molecular Orbitals
Web. MO Pro Visualization of Electronic Properties
Web. MO Pro Z-Matrix Editor & Coordinate Scanning
Web. MO Pro Multiple Remote Computational Servers
Web. MO Pro Spreadsheet Summaries
Web. MO Requirements Server Requirements Unix based server (Linux, IRIX, Solaris, AIX, . . . ) Web server capable of executing CGI scripts Significant free space for user files and scratch files MOPAC 6/7/2000, Gaussian 94/98, or GAMESS Client Requirements Netscape 4. 07+ (PC, unix), IE 4. 0+ (PC, unix), or Hot. Java 3. 0+ (PC, Macintosh)
Web. MO Usage Downloads: > 1, 400 Types of users: - Undergraduate courses - University research - National labs - Industry (as of 3/02)
Web. MO Cost
Web. MO Features Web. MO Pro 3 -D Java Editor - Gaussian 94/98 - GAMESS - MOPAC 6/7/2000 - Vibrational Modes - IR/NMR Spectrum - Partial Charge - Dipole Moment - Access to Raw Output - Molecular Orbitals Supported Engines Graphical & Text Results
Web. MO Features (cont. ) Web. MO Pro Job Manager - Monitor Running Jobs - Restart Failed Jobs - Download Jobs - Import Existing Jobs - Spreadsheet Summaries - Add/Edit/Delete Users - View Jobs from All Users - Configure Web. MO/System Settings - Remote Computational Servers Free $995 On-Line Administration Price
Web. MO Technology Client (PC, Mac, Unix) Web Browser Server (server. chem. hope. edu) HTTP WWW Server CGI Java Applets HTML Perl Java. Script Computational Engine Text Output
More Information Web. MO Homepage Working demo Free download Computational chemistry course notes/exercise Support material of general interest http: //www. webmo. net
Acknowledgements Hope College Department of Chemistry Beckman Foundation FQS Poland
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