RASPA Workshop

Molecular simulations for adsorption and diffusion in nanoporous materials, modeling of ionic liquids, and other applications

The workshop focuses on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials and applying the RASPA molecular simulation code to practical examples.

The duration is 3.5 days, with lectures in the morning and exercises in the afternoon. Students will learn the theoretical foundations of Molecular Dynamics and Monte Carlo with the aim of understanding the benefits and limitations of the algorithms, as well as the practical side of performing molecular simulations: setting up the system, constructing input files for molecules and frameworks, choosing and setting up a force field, understanding input settings, and analyzing the results.

We will use our publicly available code RASPA for the workshop, but the gained knowledge and understanding are also directly applicable to other software.


Date: Tuesday, July 10th 9AM - Friday, July 13th 1PM
Ford Motor Company Engineering Design Center
The ITW Classroom (1.350)
2133 Sheridan Road
Evanston, IL 60208

Attendees are responsible for booking their own hotel accomodations.

Hotels in Evanston include:
Hilton Orrington - (847) 866-8700
Hilton Garden Inn - (847) 475-6400
Holiday Inn Evanston - (847) 491-6400
Homestead - (847) 475-3300

You are also welcome to pursue budget friendly options such as Airbnb.


Registration has now closed


Day 1

AM Lectures:
  • Introduction to molecular simulation
  • Force fields
  • Overview of RASPA
PM Practical Exercises

Day 2

AM Lectures:
  • Molecular dynamics (MD) simulation
  • Transition-state theory (TST) for rare-events
  • Visualization
PM Practical Exercises

Day 3

AM Lectures:
  • Monte Carlo (MC) simulation
  • Computing adsorption isotherms
  • Advanced MC techniques
PM Practical Exercises

Day 4

AM Lectures (9:00 AM-1:00 PM):  Research Highlights
  • iRASPA, GPU-accelerated visualization software
  • Reactive MC and use of expanded ensembles
  • Force field development
  • Diffusion in nanoporous materials