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