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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 16: Modeling and Simulation of Soft Matter II
CPP 16.3: Talk
Tuesday, March 19, 2024, 10:00–10:15, H 0106
MAICoS: A toolkit for the Molecular Analysis of Interfacial and Confined Systems — •Henrik Stooß1, Philip Loche2, Adyant Agrawal3, Maximilian Becker4, Kira Fischer3, Simon Gravelle5, Marc Sauter3, Philipp Stärk1, Srihas Velpuri1, and Alexander Schlaich1,3 — 1SC SimTech, University of Stuttgart — 2COSMO, EPFL — 3ICP, University of Stuttgart — 4Fachbereich Physik, FU Berlin — 5LIPhy, Université Grenoble Alpes
MAICoS (Molecular Analysis for Interfacial and Confined Systems) is an open-source object-oriented toolkit written in Python tailored to analyse the structural and dynamic properties of interfacial and confined environments derived from molecular simulations. It provides a versatile suite capable of extracting density, orientation, dielectric profiles, structure factors and transport properties from trajectories from a variety of molecular simulation software packages.
The strength of the toolkit lies in its modular design philosophy, which allows analysis in cartesian, cylindrical or spherical coordinates. The use of generic weighting functions extends the adaptability and utility of this software package and illustrates its flexibility and applicability in a wide range of systems. This comprehensive approach facilitates comparative analyses that would prove difficult without a standardised framework. The contribution of MAICoS lies not only in its analytical capabilities, but also in promoting a consistent and interoperable platform for the advancement of FAIR workflows. Furthermore, users can use the framework with tested basic classes to rapidly implement their own robust workflows.
Keywords: Molecular simulations; confinement; Software; structural properties; FAIR