Software Development

I am developing and contributing to several pieces of scientific software:

  • TRAVIS, which stands for Trajectory Analyzer and Visualizer, is a tool which can compute a plethora of functions and histograms from molecular dynamics and Monte Carlo simulation trajectories.
  • The bqb Format is a file format for compressed simulation trajectories, together with the software to compress and decompress such trajectories. It is suitable for both atom positions (standard trajectories) and volumetric data trajectories, such as electron density on a grid.
  • The ORCA MD module is a module in the ORCA program package which enables to run molecular dynamics simulations.

Quick Links:

TRAVIS bqb Format