WebMO Features

	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