About me

I am passionate about building robust, extensible software that empowers researchers.

I am a major contributor to the GROMACS project, one of the leading molecular simulation software packages. Since 2017, I have spearheaded the effort to rewrite the main simulator loop. The new, modular design cleanly defines data dependencies, massively improves maintainability and extensibility, and allows for multi-step integrators and task-based parallelism. It also includes a Monte Carlo framework, allowing for high-performance hybrid MC/MD algorithms in GROMACS. I have also contributed significant improvements to the unit and regression testing framework.

I am the main developer of physical_validation, a Python package testing molecular simulation results for their physical validity. The quality of predictions based on molecular simulations depend on the validity of the underlying physical assumptions. physical_validation allows users of molecular simulation programs to perform simple yet powerful tests of physical validity on their systems and setups. It can also be used by molecular simulation package developers to run representative test systems during development, increasing code correctness.

During my PhD studies at ETH Zurich, I worked on protocols for property calculations in force field development, statistical physics and the sampling from physical and artificial ensembles, and electrostatic interactions in molecular dynamics.

In my free time, I love exploring the mountains - on skis, running, or climbing.