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WebMO - Computational chemistry on the WWW
Recent news

WebMO 18.1 is now available for free download!

WebMO 18.1 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

Signup for WebMO workshops this summer 2018

May 24, 2018
WebMO Features

* Integrated HTML5 3D molecular editor and viewer

  • Easy to use click-and-draw interface
  • True 3D rotation, translation, and zooming
  • Support for molecular and periodic strucutres in 1D, 2D, and 3D
  • Detection of exact and approximate molecular point groups
  • Symmetrization of nearly symmetric molecules
  • Display of symmetry elements
  • Full support for cut/copy/paste
  • Support for scroll wheel zoom
  • Directly open/save structures or images to disk
  • Display and/or adjust bond distances, angles, and dihedral angles
  • Clean-up feautures automatically add hydrogens, set hybridization, idealize bond angles and bond lengths
  • Integrated molecular mechanics for complex molecular structures
  • Enhanced 3D graphics and performance
  • Keyboard shortcuts to speed building of molecules
  • Import existing XYZ, MOL or PDB structures directly into the editor
  • Import existing G9x, Gamess, Molpro and Mopac input files directly into the editor
  • Extendable fragment library
  • Ability to translate and rotate selected fragments
  • Calculate and view Huckel orbitals
* Phone/tablet support via the WebMO App for iOS and Android
  • Support for iPad, iPhone and iPod touch devices
  • Build molecules, view jobs and submit calculations
* Support for a vast number of modern computational enginges
  • Gaussian
  • GAMESS
  • PC-GAMESS
  • MolPro
  • Mopac (7 and 200x)
  • NWChem
  • Orca
  • PQS
  • PSI 4
  • PWSCF (Quantum Espresso)
  • VASP
  • QChem
  • Tinker
* Graphical and Text Presentation of Results
  • View completed, running, failed, or partially-successful jobs
  • 3D viewer with ability to rotate, translate, and zoom
  • Export structure in a variety of formats
  • IR spectrum visualization
  • Vibrational mode visualization
  • Animations of vibrational modes
  • NMR spectrum visualization
  • UV-Vis spectrum visualization
  • Partial charge visualization
  • Animations geometry optimization and IRC pathways
  • Dipole moment visualization
  • Access to raw output file
  • Tables of energies, thermochemistry, rotational constants, etc.
* Job Manager for Job Organization and Control
  • Enhanced user interface
  • Provides access to past and present WebMO jobs
  • Folder-based job organization system
  • Ability to view, download and delete past WebMO jobs
  • Ability to kill currently running WebMO jobs
  • Ability to easily restart failed jobs
  • Access to raw output from jobs
  • Email notification of job completion
  • Download output from completed jobs
  • Import existing computational chemistry jobs
* Full On-Line Adminstration
  • Add, edit, disable, or delete WebMO users
  • Import lists of users from a class list
  • Limit user CPU time, either on a per job or commulative basis
  • View, download, and delete jobs from all WebMO users
  • Configure system and WebMO settings
  • Configure computational chemistry interface settings
* WebMO Pro and WebMO Enterprise are commercial add-ons to the freeware WebMO computational chemistry package. They feature a variety of powerful enhancements that are suitable for serious education, commercial, or research-level users.
    Pro features
  • Support for multiple remote computational servers
  • SMP parallel jobs
  • Visualization of molecular orbitals and natural bonding orbitals
  • Visualization of electron density, electrostatic potential, and electrophilic/nucleophilic surfaces
  • Job history tracking
  • Improved job organization with unlimited user-customizable folders
  • Search existing jobs in Job Manager
  • Creation of spreadsheet summaries to compare results from multiple jobs
  • Integrated z-matrix editor
  • Integrated Cartesian coordinate editor
  • Integrated periodic boundary condition editor
  • 1-D coordinate scanning (Gaussian, Molpro, MOPAC, NWChem)
  • Integrate with other visualization and analysis programs
  • Integrated job template editor
  • User-definable custom variables for adding job options
  • Individual user job calculation templates

    Enterprise features

  • Enhanced administrative control through user-definable groups of users
  • Interface to existing batch queuing system (PBS, NQS, Sun Grid Engine, LSF, Slurm)
  • Network parallel jobs when using PBS, SGE, or Slurm
  • External authentication through PAM, NIS, LDAP, etc.
  • Run jobs under existing system accounts
  • Store jobs in user's home directories

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