Dear colleague,


On Friday Feb. 3 2023, we organize an online workshop/school on (i)RASPA.


This workshop/school focuses on a practical understanding of visualization and molecular simulation of nanoporous materials and fluids, using iRASPA and RASPA. RASPA is well known for force field-based molecular simulation of adsorption and diffusion in nanoporous materials (such as MOFs and zeolites), as well as studying thermodynamic and transport properties of complex fluids. The combination with the visualization software iRASPA enables obtaining direct molecular insight. In this 1-day online workshop, besides lectures on the basics of MD/MC, we will also consider the practical side of simulations using iRASPA/RASPA: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output. We will also present the RASPA3 project and the computation of breakthrough curves with RUPTURA 1.0. The workshop will be online. Due to privacy reasons, there will be NO video recordings. Certificates of attendance will be available.


We also plan to organize 3-day physical workshops in 2023 and 2024, see for future updates.


Contact: [log in para visualizar]


More information on (i)RASPA and RUPTURA:


See also the flyer in the attachment.


Best wishes,


David Dubbeldam

Sofia Calero

Randy Snurr

Juan Jose Gutierrez Sevillano

Thijs J.H. Vlugt