I want to simulate neutron pair distribution functions that will be compared to experimental scattering data. I have structure files, and I can make reasonable assumptions on the thermal broadening of pairwise distances.
What packages could compute a neutron-weighted pair distribution function for me? So far, I have found GSAS, but looking for other options if they exist.
Not looking for packages such as VESTA that generate a list of single-point peaks for e.g. diffraction.
I haven't used it myself, but MDANSE should be able to do this. The name MDANSE comes from Molecular Dynamics Analysis for Neutron Scattering Experiments, and it offers graphical and interactive analyses of MD.
Its capabilities include general MD analysis (e.g. position and velocity autocorrelation functions) as well as calculations of X-ray and neutron scattering observables (e.g. neutron total dynamic structure factor), and it is fairly actively developed, with new major releases roughly every 2 years. Furthermore, it's an open source Python package so should be fairly easy to extend, if there are gaps in its functionality that you need.
As of the latest release (1.5.1) it supports MD trajectories from:
