Institute for Computational Molecular Science Education

Application deadline: May 20, 2022

Acceptance notification: June 1, 2022

Dates: July 10-15, 2022

Location: Oklahoma State University, Stillwater, OK

Nearest Airport: Stillwater, OK; Uber/Lyft transportation to the University (5 minutes)
Oklahoma City, 75 miles, ~1 hr 15 mins
Tulsa, 75 miles, ~1 hr 15 mins

Organizers/Instructors
Eric Jankowski, Boise State University
Neeraj Rai, Mississippi State University
Sapna Sarupria, University of Minnesota
Jindal Shah, Oklahoma State University
Michael Shirts, University of Colorado, Boulder
Keynote speaker TBD

Eligibility: graduate student, undergraduate student with (Junior/Senior Standing), postdoctoral, early career faculty

Financial Support: Funding is available to cover housing (in university dormitory), meals, and parking cost for all non-local participants. Limited number of travel stipend ($500) is available to help broaden participation.

Registration Fee: $0

Expected number of participants: 40

Equipment: Students are encouraged to bring their laptop.

Description: Monte Carlo (MC) and molecular dynamics (MD) simulation techniques have become essential tools in understanding thermophysical and phase equilibria properties of systems ranging from organic liquids to ionic liquids, polymers, biomolecules, solutions, zeolites, metal organic frameworks and covalent organic frameworks, etc. These techniques are based on statistical mechanics principles and enable one to access length scales spanning tens of nanometers and sample timescales up to hundreds of nanoseconds. This course will focus on the theoretical underpinnings of MC and MD simulations and techniques for computing macroscopic properties such as self-diffusion coefficients, ionic conductivity, viscosity, vapor-liquid equilibria and gas absorption/adsorption isotherms. The open-source software packages Gromacs and Cassandra will be used for the hands-on tutorial sessions.