(i)RASPA workshop January 20, 2022
David Dubbeldam (University of Amsterdam, The Netherlands)
Sofia Calero (Eindhoven University of Technology, The Netherlands)
Randy Snurr (Northwestern University, US)
Thijs J.H. Vlugt (Delft University of Technology, The Netherlands)
Juan José Gutierrez Sevillano (University Pablo de Olavide, Spain)
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 workshop, besides lectures on the basics of Molecular Dynamics/Monte Carlo, 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. The workshop will be online.
Workshop Program January 20, 2022 (all times are Central European Time, CET)
9h00-9h10 Welcome and introduction (Prof. Sofia Calero)
9h10-10h30 Visualization of porous structures using iRASPA (Dr. David Dubbeldam)
10h30-10h45 short break
10h45-11h45 Molecular simulations and force fields (Prof. Sofia Calero)
11h45-12h45 Monte Carlo simulation in different ensembles (Prof. Thijs J.H. Vlugt)
12h45-13h30 Lunch break
13h30-14h30 Molecular Dynamics simulation (Prof. Randy Q. Snurr)
14h30-15h30 Adsorption in MOFs with RASPA (Dr. Juan José Gutierrez Sevillano)
15h30-15h45 Short break
15h45-16h30 Q&A session with the RASPA developers
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