WebMO 3.3: WWW-based interface to Gaussian, MOPAC, and GAMESS
- From: "William F. Polik" <polik$at$hope.edu>
- Subject: WebMO 3.3: WWW-based interface to Gaussian, MOPAC, and
GAMESS
- Date: Mon, 21 Jul 2003 15:31:04 -0400
WebMO version 3.3 has been officially released and is available for
download at the WebMO website. A tour of screenshots, a working demo
server, a detailed features list, and download information can be found
at
http://www.webmo.net
WebMO is a FREE web-based interface to popular computational chemistry
programs including Gaussian, MOPAC, and GAMESS. WebMO permits users to
build 3-D molecular structures, submit multiple jobs, monitor job
progress,
and view text and graphical results all from within a standard
web-browser. WebMO is ideal both for research and for classroom use.
The WebMO feature list includes:
* Integrated 3-D molecular editor with automatic clean-up and
fragment
library
* Calculation of molecular energy, optimized geometry, transition
states, vibrational frequencies and intensities, NMR frequencies,
UV-vis
frequencies, coordinate scans, IRC scans, saddle calculations, and
molecular orbitals
* Complete control over all submitted jobs, included automatic
queuing,
user time limits, and job archiving
* Visualization of geometry, dipole moment, partial charges, normal
modes, IR spectra, UV-vis spectra, infrared spectra, coordinate scans
(pro), and molecular orbitals (pro)
Features of WebMO new to versions 3.2 and 3.3 include:
* Enhanced control over visualization of IR and NMR spectra
* Enhanced control over visualization of molecular vibrations
* Calculation and visualization of UV-vis spectra
* Visualization of electron density, electrostatic potential,and
electrophilic/nucleophilic surfaces (pro)
* Import existing structures in MOL, PDB, and XYZ format
* Import existing structures from gaussian and mopac input files
* Export structures in MOL, PDB, XYZ, gaussian, or mopac formats
* Integration with external visualization (chime, rasmol) and
analysis
(molden, molekel) programs (pro)
WebMO has been adopted by hundreds of academic and professional users
because it lowers the cost and greatly simplifies the implementation of
computational chemistry:
* All calculations are setup, run, and visualized using a standard
web
browser
* One familiar interface supports many state-of-the-art computational
chemistry programs
* WebMO is accessible from dorms, labs, home, or anywhere with a web browser
* WebMO is free, as are some of the supported computational
chemistry
programs
* Only one server computer is required, rather than multiple
workstations in a computer lab
* A WebMO User's Guide containing instructions, tutorials, and
class-tested student exercises is available for free download
Try out WebMO for free by visiting the WebMO Working Demo at
http://www.webmo.net/demo
Since WebMO is a web-based product, there is no need to install any
software on your computer. Just point, click, and compute!
Enjoy!
The WebMO Team