Sassena
Sassena is a highly scalable parallelized software for calculating neutron and X-ray scattering patterns from all-atomic molecular dynamics simulations. It supports distributed-memory parallelism via MPI and shared-memory parallelism via OpenMP, making it suitable for modern HPC environments.
The direct computation of scattering patterns based on (all-atomic) molecular dynamics trajectories allows reconciliation of simulations with experiment. Scattering patterns also provide a powerful tool to investigate structural and dynamical properties of simulated molecular systems by reducing the amount of information into meaningful structural and dynamical fingerprints.
Sassena computes the scattering patterns very quickly and offers the capabilities to use high-performance computing facilities. It uses pdb and dcd files as MD trajectory input.
There are alternative programs that compute similar quantities, notably also
Sassena is a command-line tool that concentrates on calculating neutron and X-ray scattering functions. It can compute the quantities in different directions of reciprocal space and perform numerical averages over these.
If you use Sassena for your calculations please cite the following reference:
B. Lindner and J.C. Smith, 2012, “Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers”, Comp. Phys. Comm., Volume 183, Issue 7, Pages 1491–1501, http://dx.doi.org/10.1016/j.cpc.2012.02.010