dynasor – Correlations for everyone¶
dynasor is a tool for calculating total and partial dynamic structure factors from molecular dynamics (MD) simulations. The main input consists of a trajectory from a MD simulation, i.e., a file containing snapshots of the particle coordinates, and optionally velocities that correspond to consecutively and equally spaced points in (simulation) time.
dynasor has been developed at Chalmers University of Technology in Gothenburg, Sweden, in the Condensed Matter and Materials Theory division at the Department of Physics. Please consult the credits page for information on how to cite dynasor.
For questions and help please use the dynasor discussion forum on matsci.org. dynasor and its development are hosted on gitlab. Bugs and feature requests are ideally submitted via the gitlab issue tracker.
- Theoretical background
- Input parameters
- Trajectory formats
- Implementation details
- Python interface
- Trajectory handling
- Fourier transformations
- Command line interface