WebGAMESS is a complete job management program for GAMESS quantum chemistry package.  It manages users, creates input, manages jobs, and visualizes results.  These functionalities are incorporated through the use of CGI.  In principle, as long as your computer is hooked to the Internet, you should be able to do quantum chemical computation anywhere in the world.  How cool is that!?

    GAMESS is a popular quantum chemistry package developed by Prof. Mark Gordon’s lab at Iowa State University.  It is an open source freely available to anybody who desire to run quantum chemical calculations.  It is, however, considered to be little steep on learning curve.  Input preparation is logical, but not intuitive, and output is difficult to get information.  For students, it is nearly impossible to get acquainted with ins and outs of GAMESS in short amount of time.  Here at LIU, we have about three weeks of computing time towards the end of semester devoted for the electronic structure calculations.  Students has no problem starting her/his calculations on the first few minutes of interaction with WebGAMESS.  We used to spend fair amount of time, learning unix commands, text editor for construction and looking for relevant results in output.  It took large amount of time that had nothing to do with the electronic structure and chemistry.

    At smaller academic institutions, money is tight!  We need all hardware and software as cheap as possible.  Today, a relatively fast computer with 2Gb memory and 200Gb disk is $1000.  Once you obtain a computer, you should be in business.  All components of WebGAMESS are free.

Components needed for WebGAMESS

                                                                    Price

Operating system:     Linux                            $0

Programming:            Perl, C, and Fortran     $0

Database:                  MySql                           $0

Web server:               Apache                         $0

GAMESS:                  get it from ISU              $0

 

These are the necessary components for WebGAMESS.  It seams a lot, but not really.  All items except GAMESS are downloadable via internet.  When Linux is installed, it is likely that Perl, C, and Apache are already installed.  Missing pieces are therefore, MySql and Fortran.  MySql database is available from mysql.com, and installation seems relatively trivial.  Fortran is part of gnu compiler compilation (gcc).  

 

Detailed description of how to use WebGAMESS

 

Only four steps away to do quantum chemistry calculations.