This bachelor project aims to develop an algorithm that calculates radial distribution functions (RDF) beyond distances larger than half of the smallest box vector in simulation systems. This extends the analysis capability in classical molecular dynamics simulations with periodic boundary conditions. By implementing the algorithm and applying it to simulation data, deeper insights into the structural properties of materials and fluids should be gained, which could contribute to the improvement of current simulation models.

Molecular dynamics simulations model the movement of complex molecular systems over time. These simulations generate large amounts of data for evaluation. An open source Python library developed by us called MAICoS helps analyze your simulations on surfaces and in nanosystems. We are looking for support in further developing and improving the library. The role involves various tasks in the areas of testing, modularization, and developing new methods for analysis.
What you bring to the table:
Basic knowledge of Python Experience with numpy
What you will learn with us:
Software development in a team Open source software development workflows Working with molecular dynamics simulations
Your tasks:
Testing and maintenance of the software Modularization Development of new methods for analyzing molecular dynamics simulations
What we offer:
Student assistant contract with 20-40 hours per month Flexible work location and working hours
More about the project: maicos.readthedocs.io
Project repository: gitlab.com/maicos-devel/maicos