2017 Mid Atlantic Regional Meeting

 

25th Anniversary

 

Molecular Computation and Visualization in Undergraduate Education

 

 

About MoleCVUE

Our areas of interest include not only chemistry and biochemistry, but also material science, molecular biology, and other areas where the ruling paradigm is "molecules." MoleCVUE is an association of faculty at PUIs who share the common purpose expressed by our name: Molecular Computation and Visualization in Undergraduate Education.

Participants at recent meetings have come from a variety of academic institutions.

Our objectives are to enhance our own undergraduate instruction by developing and employing modern computational and visualization tools and to provide the methods, techniques, and tools we develop freely  to other science instructors.

MoleCVUE provides: 

• A forum for expressing one's own ideas and receiving criticism and suggestions;
• A channel for awareness of and instruction in computer tools and techniques;
• Extended meetings with like-minded colleagues from which collaborative projects and products may emerge.
• Activities that introduce undergraduate students to computational chemistry and allow them to present the results of their work. 

MoleCVUE was founded at, resides at, and receives continuing support from Elizabethtown College.

All persons sharing these interests and purpose are invited to participate. 

SUNDAY JUNE 4

MONDAY JUNE 5

TUESDAY JUNE 6

MoleCVUE Workshop on Computational Chemistry in the Undergraduate Curriculum 

This is a hands-on workshop suitable for high-school and college faculty.  Participants are encouraged to bring their own Windows, Mac, or Linux laptop or Apple iPad. In addition to workshop activities, a WebMO developer will be available for questions and individual consultation. 

Coordinator:  Carl Salter ([email protected])

Talk Title: "Introducing Molecular Models"

Presenters: Carl Salter, Jim Foresman, Will Polik, and Kevin Range

Schedule: 

9:00 am:         "Introducing Molecular Models", Carl Salter
9:30 am:         "Exploring Chemistry with Electronic Structure Calculations", Jim Foresman
10:15 am:       "Using WebMO throughout the Chemistry Curriculum to Explore Molecular                             Shapes, Conformations, Energy Surfaces, Spectroscopy, Orbitals, and                                   Symmetry", Will Polik
11:15 am:       "Computational Exercises in General Chemistry", Kevin Range
12:00 pm:       Luncheon and Seminar
1:30 pm:         Workshop: Develop activities using Gaussian and WebMO
4:00 pm:         Report out

Workshop description:  WebMO is a web-based interface to modern computational chemistry programs (Gamess, Gaussian, Molpro, Mopac, NWChem, 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 Windows, Mac, or Linux laptop or Apple iPad. In addition to workshop activities, a WebMO developer will be available for questions and individual consultation.

Time:  Monday, June 5 from 9 am-5 pm

Room:  Tower 1

Notes:  This room fits 40 banquet style. There are other MoleCVUE talks and activities that are part of the technical session on Sunday afternoon and Tuesday morning.