Summer Workshop

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Oklahoma State University will host a FREE weeklong tutorial workshop.

Dana Brunson is the local coordinator, if you have any questions or concerns please email dana.brunson@okstate.edu

Contents

Videos from the workshop

Sunday Evening Open Session

Intro Chem 1

Intro Chem 2

T Method R

Single Point R

Basis Sets

How to choose which of the computational methods to use

Survey of molecular modeling software packages

Computation of spectroscopic and thermochemical properties of molecules

Overview

Sun July 24 - Sat July 30 2011 @ Oklahoma State U (Stillwater) Computational Chemistry for Chemistry Educators

This summer tutorial workshop is being sponsored by the National Computational Science Institute (NCSI) with support from TeraGrid, Blue Waters, the SC 2011 conference's Education Program, and Oklahoma EPSCoR.

This tutorial workshop covers not only how to do computational chemistry, but also how to teach it, and how to use computational methods in your chemistry teaching.

A detailed, tentative list of topics can be found below.

Apply to attend at:

http://www.computationalscience.org/

DETAILS:

The tutorial workshop will be *FREE* (except you have to pay your own transportation costs to and from Stillwater), and we'll feed you and house you at no charge.

The tutorial workshop will require a $150 FULLY REFUNDABLE DEPOSIT. (To get your refund, you'll need to attend the workshop EVERY SINGLE DAY, and submit the daily surveys EVERY SINGLE DAY, plus the pre-survey and the post-survey.)

The tutorial workshop will be held jointly via videoconferencing with Washington & Lee University in Lexington VA.



TENTATIVE LIST OF TOPICS

  • Workshop "Nuts and Bolts -- what will happen
  • Outline of the expectations the instructors have for the attendees
  • Interdisciplinary introduction to computational science
  • Introduction to computational chemistry -- overview
    • molecular mechanics
    • semiempirical techniques
    • ab initio methods (Hartree-Fock and post-HF approach)
    • density functional theory
  • Using WebMO (www.webmo.net)
    • Building molecules
    • Setting up and submitting jobs
    • Viewing the results
  • Basis sets
  • Creating the STO-3G basis set for the 1s orbital of the hydrogen atom using Excel
  • How to choose which of the computational methods to use
  • Survey of molecular modeling software packages
  • How single point energies are calculated and how geometry optimizations work
  • Demonstration of several of the principles
  • Demo/Hands-on Lab: Introduction to Tablet PCs, CSERD, Interactivate (www.shodor.org/interactivate/), Netlogo, etc
  • Electron densities, electrostatic potentials, reactivity predictions, and modeling in solution
  • Experience with Odyssey and related software
  • Computation of spectroscopic and thermochemical properties of molecules
  • QSAR/QSPR
  • Virtual laboratory software
  • Browser plug-ins for chemical structure viewing (Chime, VRML, Java, Mercury, etc)
  • Transition states and chemical kinetics modeling
    • Via spreadsheets
    • Via systems dynamics software (STELLA, Vensim, Berkeley-Madonna)
    • Via Mathcad
  • Biochemical applications of molecular modeling


Map and directions

Getting to Stillwater

  • Flying: Stillwater is located approximately 65 miles from Will Rogers World Airport in Oklahoma City. We recommend flying into Oklahoma City to facilitate transportation from the airport to Stillwater. If you are flying, please email Dana Brunson dana.brunson@okstate.edu your arrival time to coordinate a shuttle with Airport Express.
  • Driving:
    • Google Map showing location of Bennett Hall, OSU Campus, Stillwater, OK
    • From Tulsa : Take Hwy 412/Cimarron Turnpike WEST towards Stillwater. Take the Stillwater exit for Perkins Rd. Turn left after you exit. Stay on Perkins Rd until you get to Hall of Fame. Turn right on Hall of Fame, until you reach Duck St. Bennett Hall sits on the NW corner.
    • From OKC: Take I-35 to the Hwy 51/ Stillwater exit. Follow HWY 51 into Stillwater, about 15 miles. HWY 51 will turn into 6th Ave. Follow 6th Ave. to Duck St. Turn left onto Duck St. Follow Duck St. to Hall of Fame. Bennett Hall sits on the NW corner.

On OSU Campus

Housing, food and the computer lab are located in Bennett Hall on the OSU campus. Bennett Hall is on the Northwest corner of Hall of Fame and Duck Street. Parking is available on the north side of the building and a parking permit will be issued when you check-in.

Google Map showing location of Bennett Hall

The first time you enter to check-in, you will need to go to the main entrance on the South side of the building.

The computer lab is located in Bennett Hall room B19. (It's in the basement, but there are windows.)

Food will be served in on the first floor of Bennett Hall in the dining area.

Housing Information

Check-in

Participants will be staying in the Bennett Residence Hall on Oklahoma State University Campus. All participants will get a room of their own (with bathrooms in the rooms) unless otherwise requested.

Check-in is at Bennett Hall, Sunday July 24 from 3pm to 5pm. You can get a parking permit, if needed. You will get a room key as well as an access card for the exterior doors of the building.

Linen: sheets, towels, blankets, and pillows will be provided. Replacements will be provided on request. OSU and Housing and Residential Life is adopting environmental policies and procedures. We invite you to conserve water by using your towels and linens more than once. To reduce the amount of water used in housekeeping, no daily towel, linen or room cleaning service will be provided during your stay. Rooms will be cleaned upon departure. In addition to decreasing water and energy consumption, you help us to reduce the amount of detergent waste water that must be recycled within our community. Extra linen will be provided upon request.

OSU Housing policies:

  • All OSU and Housing and Residential Life policies must be followed while staying on campus. These can be found at www.reslife.okstate.edu/policies www.reslife.okstate.edu/policies.
  • OSU is a tobacco-free campus, so smoking is not allowed in the halls or on the grounds. This includes cigarettes, cigars, pipes, and all forms of smokeless tobacco. Please adhere to this policy. Guests found using tobacco products in and around all University properties (including parking lots) be asked to leave.
  • Possession and/or use of illegal drugs are strictly prohibited in University facilities. Participants and/or staff members will be asked to leave if they are found in possession of or under the influence of drugs.
  • Alcohol may not be used or possessed by anyone participating in, chaperoning, or housed with a summer camp or conference. Conference guests/staff who are found in possession and/or consuming alcohol will have it confiscated and may be asked to leave.
  • Possession or discharge of firearms, weapons, ammunition, fireworks, explosives, and highly flammable materials are not allowed within the residence halls or on any University property. Conference guests/staff who are found in possession and or disarming any firearms, weapons, ammunition, fireworks, explosives, or other flammable materials will have them confiscated and may be asked to leave.
  • Please be considerate and polite to all OSU Housing and Residential Life staff, any OSU staff, and other guests in the building. This includes, but is not limited to, keeping group noise (group meetings, movies, TV, music, etc.) at a reasonable level, considerately sharing public spaces, and not roaming or visiting floors/buildings that are not assigned to your camp/conference.
  • Quiet hours are to be observed from 11 pm to 8 am. In addition, horseplay, practical jokes, food fights, etc. will not be tolerated and damage charges may be incurred as a result of these actions.

Check-out

Check out process works like this: workshop participants clean their rooms, prepare them for inspection, and pack all their belongings and put them on the bed. When they leave for their last day’s activities, the OSU Conference Staff will enter their rooms beginning at 9 am to check them for cleanliness and any damages. When the participants return to leave, they will find their room checked and ready. If they pass inspection, they will be given an orange thank you note with a key envelope. Each participant will put their room key and access card in this envelope and return it to the front desk to complete their checkout procedure. If the room does not pass inspection, they will be left with a red STOP note with instructions on what is wrong with the room and how to rectify the situation or who to see about correcting the wrong. This is a simple and very effective check out method that works quickly and efficiently.

Schedule

All Sessions and Labs will be held in the computer lab in the basement of Bennett Hall.

All meals will be on the first floor of Bennett in the dining area.

See here for maps and room number.

Full Schedule

Meals and breaks:

Breakfast: 7:00-8:00

Morning break: 9:30-9:45

Lunch: 11:30-12:45

Afternoon break: 2:30-2:45

Dinner: 4:30-6:00

Workshop Workbook & Software instructions for REMOTE participants

Participants coming to OSU & W&L will be provided workbooks.

Software used in the workshop:

Software installation and testing

WebMO URL: http://webmo.ncsa.uiuc.edu/~webmo/cgi-bin/webmo_sDB/login.cgi

Full workbook:

Zipfile of entire workbook - 9.1 MB


Individual PDF files:


Frontmatter

Session 00 Lecture - Nuts and Bolts


Description 0 - Computational Science

Session 0 Lecture


Description 1 - Computational Chemistry

Session 1 Lecture

Lab 1


Description 2 - Basis Sets

Session 2 Lecture

Lab 2


Description 3 - Choice of Method

Session 3 Lecture

Lab 3


Description 4 - Single Point Optimization of Energy

Session 4 Lecture

Lab 4


Description 5 - Electron Density and Reactivity

Session 5 Lecture

Lab 5



Description 6 - Calculations in Solution

Session 6 Lecture

Lab 6


Description 7 - Spectroscopy and Thermochemical Calculations

Session 7a Lecture

Session 7b Lecture

Lab 7


Description 8 - QSAR/QSPR

Session 8 Lecture


Description 9 - Transition Structures

Session 9 Lecture

Lab 9 (Spartan)


Description 10 - System Dynamics

Session 10 Lecture

Lab 10a

Lab 10b


Description 11- Biochemistry

Session 11 Lecture


Appendix 1 - Software

Appendix 2 - Neat Stuff

Appendix 3 - Miscellaneous

Case Study Presentations and Pictures

This is a fairly large zip file. OSU case study presentations and pictures (click to download)

Washington & Lee case study presentations and pictures (click to download)

Offsite Remote Participation via Videoconferencing

Full instructions are here.

Other info

campus map

Stillwater Visitor Information - has links to just about everything there is to do, see and eat around here.


A few other things to do in and around Stillwater

Personal tools