january, 2022

20jan(jan 20)9:00 am21(jan 21)5:00 pmiRASPA/RASPA Workshop 2022

Event Details

We are organizing an online (i)RASPA school workshop in Jan. 20, 2022.

The 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 ½ day 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.


20 (Thursday) 9:00 am - 21 (Friday) 5:00 pm


David DubbeldamAssociate Professor Computational Chemistry Groupd.dubbeldam@uva.nl Science Park 904