WebMO:WebMO:A Web-Based Interface for MOPACA Web-Based Interface for MOPAC

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

OutlineOutline

What is WebMO?What is WebMO?

Traditional Computational ChemistryTraditional Computational Chemistry

WebMO – Computational Chemistry on WebMO – Computational Chemistry on the Webthe Web

Live Demonstration (www.webmo.net)Live Demonstration (www.webmo.net)

What is WebMO?What is WebMO?

A A freefree, web-based interface to , web-based interface to computational chemistrycomputational chemistry

Provides a graphical front-end for job Provides a graphical front-end for job creation and visualization of resultscreation and visualization of results

Interfaces with traditional Interfaces with traditional computational packages such as computational packages such as MOPAC, Gaussian, and GAMESSMOPAC, Gaussian, and GAMESS

Traditional Comp. Traditional Comp. ChemistryChemistry

Barriers to General UseBarriers to General Use

Used only by computational chemistry Used only by computational chemistry “specialists” due to difficulty and “specialists” due to difficulty and expenseexpenseInput given through complex text filesInput given through complex text filesVoluminous text outputVoluminous text output

Theory Job Options

Geometry

Traditional Comp. Traditional Comp. ChemistryChemistry

Barriers to Educational UseBarriers to Educational Use

Adequate computational resourcesAdequate computational resourcesRequires high-end computersRequires high-end computers

Requires installation and maintenance of Requires installation and maintenance of specialized software on each computerspecialized software on each computer

Requires multiple licenses for a classroomRequires multiple licenses for a classroom

Steep learning curveSteep learning curveLarge time investment required to learn the Large time investment required to learn the intricacies of each program and input file formatintricacies of each program and input file format

Detracts from time that could be used to learn the Detracts from time that could be used to learn the theorytheory and and practicepractice of computational chemistry of computational chemistry

WebMOWebMOComputational Chemistry on the Computational Chemistry on the

WebWeb

Nearly complete accessibility – Web Nearly complete accessibility – Web browser and computer are only requirementbrowser and computer are only requirement

Single, intuitive interface to every programSingle, intuitive interface to every program

Graphical display and summary of results, Graphical display and summary of results, rather than pages of textrather than pages of text

Makes computational chemistry readily Makes computational chemistry readily accessible to non-specialistsaccessible to non-specialists

- Undergraduates- Undergraduates- Research students- Research students- Synthetic chemists- Synthetic chemists

WebMOWebMOKey FeaturesKey Features

Users draw structures in a 3D java Users draw structures in a 3D java editor, run calculations, and view editor, run calculations, and view results, all from their web browserresults, all from their web browser

No software to install on the clientNo software to install on the client

Support for MOPAC 6/7/2000, Gaussian Support for MOPAC 6/7/2000, Gaussian 94/98, and GAMESS94/98, and GAMESS

Simple enough for undergraduate Simple enough for undergraduate curriculum; flexible enough for researchcurriculum; flexible enough for research

WebMO LoginWebMO Login

WebMO Build MoleculeWebMO Build Molecule

WebMO EditorWebMO Editor

WebMO EditorWebMO EditorMenu ItemsMenu Items

File Edit ViewTools

Build Adjust Clean-Up

Help

WebMO EditorWebMO EditorWebMO Editor Dialog BoxesWebMO Editor Dialog Boxes

WebMO Computational WebMO Computational EngineEngine

WebMO Job OptionsWebMO Job Options

WebMO Job ManagerWebMO Job Manager

WebMO View JobWebMO View Job

WebMOWebMOVisualize ResultsVisualize Results

Dipole Moment Partial Charge

WebMOWebMOVisualize ResultsVisualize Results

Vibrational Mode IR Spectrum

WebMOWebMOVisualize ResultsVisualize Results

Table of Results NMR Spectrum

WebMO ProWebMO ProVisualization of Molecular OrbitalsVisualization of Molecular Orbitals

WebMO ProWebMO ProVisualization of Electronic PropertiesVisualization of Electronic Properties

WebMO ProWebMO ProZ-Matrix Editor & Coordinate Z-Matrix Editor & Coordinate

ScanningScanning

WebMO ProWebMO ProMultiple Remote Computational Multiple Remote Computational

ServersServers

WebMO ProWebMO ProSpreadsheet SummariesSpreadsheet Summaries

WebMO RequirementsWebMO Requirements

Server RequirementsServer RequirementsUnix based server (Linux, IRIX, Solaris, AIX,...) Unix based server (Linux, IRIX, Solaris, AIX,...)

Web server capable of executing CGI scripts Web server capable of executing CGI scripts

Significant free space for user files and Significant free space for user files and scratch files scratch files

MOPAC 6/7/2000, Gaussian 94/98, or GAMESSMOPAC 6/7/2000, Gaussian 94/98, or GAMESS

Client RequirementsClient RequirementsNetscape 4.07+ (PC, unix), IE 4.0+ (PC, unix), Netscape 4.07+ (PC, unix), IE 4.0+ (PC, unix), or HotJava 3.0+ (PC, Macintosh) or HotJava 3.0+ (PC, Macintosh)

WebMO UsageWebMO Usage

Downloads:Downloads: > 1,400 (as of 3/02)> 1,400 (as of 3/02)

Types of users:Types of users:

- Undergraduate courses- Undergraduate courses

- University research- University research

- National labs- National labs

- Industry- Industry

WebMO CostWebMO Cost

PC (200+ MHz, 64 MB) $0 – 2,000

UNIX/Linux OS $0 – 79

Computational Engines MOPAC GAMESS Gaussian

$0 - 2,000 $0 $2,000

WebMO $0 – 995

Total $0 – 7,000

WebMO FeaturesWebMO FeaturesWebMO

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     

WebMO Features (cont.)WebMO Features (cont.)

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

WebMO

WebMO Pro

WebMO TechnologyWebMO Technology

Web Browser

Java Applets HTML

JavaScript

WWW ServerHTTP

Perl

Computational Engine

TextOutput

CGI

Client (PC, Mac, Unix)

Server(server.chem.hope.edu)

More InformationMore Information

WebMO HomepageWebMO Homepage

Working demoWorking demo

Free downloadFree download

Computational chemistry course Computational chemistry course notes/exercisenotes/exercise

Support material of general interestSupport material of general interest

http://www.webmo.nethttp://www.webmo.net

AcknowledgementsAcknowledgements

Hope CollegeHope College

Department of ChemistryDepartment of Chemistry

Beckman FoundationBeckman Foundation

FQS PolandFQS Poland