WebMO - A Convenient Interface Between Users and Their Computational Chemistry Programs

WebMO provides a convenient, easy to use interface between users and their favorite computational chemistry programs. It provides an integrated 3-D molecular editor for structure input, interfaces to run jobs on many popular computational chemistry programs and graphical and text visualization of results. WebMO handles job queuing and progress monitoring, importing previously computed output files for visualization, and user and job administration, all from a simple web browser interface.

For UB faculty, staff, and students: WebMO is installed on a server computer with an Apache webserver, Perl programming language, and the desired computational engines. Unlike traditional Windows software, which requires installation on each student or lab computer, WebMO runs from a web browser and can be accessed remotely from anywhere with internet access.

Once WebMO is configured and set up to work with the computational chemistry programs of choice, users can draw molecular geometry in the 3-D molecular editor using Javascript and HTML5. The WebMO program then translates the molecular geometry and job options into an input file for the selected engine, and once computing resources are available, runs the job. WebMO then parses the results, and displays them to the user on a web page.

The mobile app allows users to build and view molecules in 3-D, visualize orbitals and symmetry elements, lookup chemical information and properties from external databases and state-of-the-art computational chemistry programs. The free WebMO mobile app supports molecules up to 10 atoms, and additional functionality can be purchased through in-app purchases.