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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.
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December 12, 2019
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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
- 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
- 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
Copyright © 2016, WebMO, LLC, all rights reserved.
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