On September 28, 2023, CRC 1333 researcher Henrik Jäger and CRC 1333 Principal Investigator Alexander Schlaich, both from project A03, gave a toolkit showcase talk at this year’s MDAnalysis User Group Meeting in Lisbon, Portugal. The topic of their talk was “MAICoS: A Toolkit for the Molecular Analysis of Interfacial and Confined Systems”. The toolkit they presented is an in-house software which was developed for projects in the CRC to ensure FAIR-compliant workflows in the analyses.
The UGM brings together users of the MDAnalysis package from different communities. Their goal is to foster an opportunity to connect for interdisciplinary researchers and developers across biomolecular simulations, soft matter, biophysics and more.
More information can be found here.
Talk Abstract
MAICoS is the acronym for Molecular Analysis for Interfacial and Confined Systems. It is an object-oriented python toolkit for analysing the structure and dynamics of interfacial and confined fluids from molecular simulations. Combined with MDAnalysis, MAICoS can be used to extract density profiles, dielectric constants, structure factors, or transport properties from trajectories files, including LAMMPS, GROMACS, CHARMM or NAMD data. MAICoS is open source and is released under the GNU general public license v3.0.