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WebMO - Computational chemistry on the WWW
Recent news

WebMO 19.0 is now available for free download!

WebMO 19.0 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

March 31, 2020
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 structures 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
  • 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
  • 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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