Dynasor
Description
dynasor is a tool for calculating total and partial dynamic structure factors as well as related correlation functions from molecular dynamics (MD) simulations. Analysis of these functions enables one to access the dynamics of a system without resorting to perturbative approaches. By combining in particular the structure factor with the cross sections (or form factors) of, e.g., neutrons, X-rays or electrons, it is also possible to directly predict experimental spectra.
Specifically dynasor can be used to calculate the following quantities:
- Partial van Hove functions
- Partial intermediate scattering functions
- Partial dynamic structure factors, including the incoherent (or self) part
- Longitudinal and transversal partial current correlations
- Spectral energy densities
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.
Environment Modules
Run module spider dynasor to find out what environment modules are available for this application.
System Variables
- HPC_DYNASOR_DIR - installation directory
- HPC_DYNASOR_BIN - executables directory
Citation
If you publish research that uses dynasor you have to cite it as follows:
Erik Fransson, Erik, Mattias Slabanja, Paul Erhart, and Göran Wahnström. 2021. Dynasor – A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations. Advanced Theory and Simulations 4, 2000240; DOI:10.1002/adts.202000240