Albina Gurskaya, a senior research scientist of Samara Center for Theoretical Materials Science took part in the RASPA School/Workshop that was held on July 1–4, 2019 in Wrocław (Poland).The school was dedicated to molecular simulations for adsorption and diffusion in nanoporous materials, modeling of ionic liquids, and other applications of RASPA. Each of the four days of school began with lectures and ended with practical exercises and exercises.
Among the school’s organizers and lecturers were Dr. David Dubbeldam (University of Amsterdam, Netherlands), Prof. Randall Q. Snurr (Northwestern University, USA), Prof. Sofía Calero (Universidad Pablo de Olavide of Seville, Spanish), Prof. Thijs J.H. Vlugt (Delft University of Technology, Netherlands). The participants in the school also differed in national diversity and came from Poland, Germany, Austria, Spain, the Netherlands, Qatar, Saudi Arabia.
During school participants learned the theoretical foundations of Molecular Dynamics (MD) and Monte Carlo (MC), as well as the practical side of performing molecular simulations: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output.