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WebMO - Computational chemistry on the WWW
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WebMO 18.1 is now available for free download!

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Signup for WebMO workshops this summer 2018

July 17, 2018
Workshops Using WebMO

Many workshops use WebMO to teach and access computational chemistry programs. A list of upcoming or recent workshops follows:

  • Computational Chemistry for Chemistry Educators Workshop
    Monday, June 18 – Friday, June 22, 2018
    Georgia Gwinnett College, Lawrenceville, GA

    This five-day Computational Chemistry for Chemistry Educators (CCCE) summer workshop, offered in collaboration with the Extreme Science and Engineering Discovery Environment (XSEDE, supported by National Science Foundation grant number ACI-1548562), and the School of Science and Technology at Georgia Gwinnett College will begin 10 AM Monday, June 18 and will finish by noon on Friday, June 22. This workshop emphasizes hands-on molecular modeling and other web-based and commercial software important for incorporating computational chemistry into the undergraduate curriculum. No previous experience with molecular modeling is required. A list of topics includes:

    • Introduction to Computational Chemistry
    • Basis Sets
    • Choice of Theoretical Method
    • Single Point Energies and Geometry Optimizations
    • Electron Density, Electrostatic Potential, and Reactivity
    • Predictions Modeling in Solution
    • Computing Vibrational Frequencies and Thermochemical Properties
    • Computing UV-Vis and NMR Spectra
    • Quantitative Structure Activity Relationships (QSAR)
    • Transition States
    • Systems Dynamics/Chemical Kinetics

    A more detailed description of these topics can be found at www.computationalscience.org/ccce/.

    Registration for the limited number of seats is open and can be accessed at the XSEDE User Portal. New visitors to this site will need to create an account in order to register. Morning snack, lunch, and afternoon snack will be provided. Other meals and accommodation will be the responsibility of the participant. There is no charge for the workshop. Participants are responsible for transportation costs to and from Georgia Gwinnett College.

    For further information, contact Dr. Shawn Sendlinger (ssendlin@nccu.edu).

  • BCCE 2018: WebMO Hands-On Workshop
    Sunday, July 29, 2:00-4:00 pm
    Notre Dame University, South Bend IN

    This WebMO Hands-On Workshop is being offered at the 25th Biennial Conference on Chemical Education (BCCE) hosted by Notre Dame University and will be led by WebMO developers.

    WebMO is a web-based interface to modern computational chemistry programs (Gamess, Gaussian, Molpro, Mopac, NWChem, ORCA, PQS, PSI, Quantum Espresso, VASP, Q-Chem, Tinker). Using just a web-browser, users can draw 3-D structures, run calculations, and view results. WebMO is simple enough for novice users (reasonable defaults are provided, and result are presented graphically) but flexible enough for experts (full access to input and output files is provided, and job types can be customized). Workshop topics will include:

    • Overview of WebMO features and capabilities
    • Drawing molecules using the WebMO Editor
    • Running various job types
    • Visualization of results using the WebMO Viewer
    • Importing and exporting structures and jobs
    • Customization WebMO job types
    • Using WebMO on Apple and Android portable devices
    • Installation and administration of a WebMO server

    This is a hands-on workshop suitable for high-school and college faculty. Participants are encouraged to bring their own laptop (Windows, Mac, Linux) or portable device (Apple, Android). A WebMO developer will be available for questions and individual consultation.

    Registration is required using the BCCE online registration system. There is a $10 fee and a limit of 24 participants.

    Also, stop by the WebMO booth (# 41) in the Exhibit Hall Sunday (7-10pm), Monday (11am-2pm, 4-9pm), or Tuesday(11am-3pm) during the conference!

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