WebMO:%20A%20Web-Based%20Interface%20for%20MOPAC - PowerPoint PPT Presentation

Title: WebMO:%20A%20Web-Based%20Interface%20for%20MOPAC


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WebMOA Web-Based Interface for MOPAC

• Jordan R. Schmidt and William F. Polik
• Department of Chemistry, Hope College, Holland,
  MI 49423

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Outline

• What is WebMO?
• Traditional Computational Chemistry
• WebMO Computational Chemistry on the Web
• Live Demonstration (www.webmo.net)

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What is WebMO?

• 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

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Traditional Comp. ChemistryBarriers to General
Use

• Used only by computational chemistry
  specialists due to difficulty and expense
• Input given through complex text files
• Voluminous text output

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Traditional Comp. ChemistryBarriers 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
  the theory and practice of computational chemistry

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WebMOComputational 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

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WebMOKey Features

• Users draw structures in a 3D 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

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WebMOLive Demonstration
A live demonstration of WebMO is available by
clicking on the following link http//ernst/cgi-
bin/webmo/login.cgi
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WebMO Login
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WebMO Build Molecule
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WebMO Editor
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WebMO EditorMenu Items
File
Edit
View
Tools
Build
Adjust
Clean-Up
Help
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WebMO EditorWebMO Editor Dialog Boxes
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WebMO Computational Engine
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WebMOChoose Computational Engine
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WebMO Job Options
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WebMOConfigure Job Options
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WebMO Job Manager
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WebMOJob Manager
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WebMO View Job
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WebMOVisualize Results
Partial Charge
Dipole Moment
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WebMOVisualize Results
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WebMOVisualize Results
NMR Spectrum
Table of Results
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WebMO ProVisualization of Molecular Orbitals
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WebMO ProVisualization of Electronic Properties
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WebMO ProZ-Matrix Editor Coordinate Scanning
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WebMO ProMultiple Remote Computational Servers
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WebMO ProSpreadsheet Summaries
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WebMO 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
  HotJava 3.0 (PC, Macintosh)

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WebMO Usage

• Downloads gt 1,400 (as of 3/02)
• Types of users
• - Undergraduate courses
• - University research
• - National labs
• - Industry

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WebMO Cost
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WebMO Cost
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WebMO Features
WebMO
WebMO Pro
3-D Java Editor
  
  
Supported Engines
- Gaussian 94/98
  
  
- GAMESS
  
  
- MOPAC 6/7/2000
  
  
Graphical Text Results
- Vibrational Modes
  
  
- IR/NMR Spectrum
  
  
- Partial Charge
  
  
- Dipole Moment
  
  
- Access to Raw Output
  
  
- Molecular Orbitals
 
  
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WebMO Features (cont.)
WebMO
WebMO Pro
Job Manager
- Monitor Running Jobs
  
  
- Restart Failed Jobs
  
  
- Download Jobs
  
  
- Import Existing Jobs
  
  
- Spreadsheet Summaries
 
  
On-Line Administration
- Add/Edit/Delete Users
  
  
- View Jobs from All Users
  
  
- Configure WebMO/System Settings
  
  
- Remote Computational Servers
 
  
Price
Free
995
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WebMO Technology
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WebMO Technology
Client (PC, Mac, Unix)
Server (server.chem.hope.edu)
HTTP
Web Browser
WWW Server
CGI
Java Applets
HTML
Perl
JavaScript
Computational Engine
TextOutput
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More Information

• WebMO Homepage
• Working demo
• Free download
• Computational chemistry course notes/exercise
• Support material of general interest
• http//www.webmo.net

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Acknowledgements

• Hope College
• Department of Chemistry
• Beckman Foundation
• FQS Poland