SuAVE-Scatter: A Module for Integrating Simulations and SAXS/SANS Analyses

We present two new functionalities implemented in the SuAVE software package for computing small-angle X-ray and neutron scattering (SAXS/SANS) profiles from molecular simulation data. The first routine applies the Debye scattering equation with OpenMP parallelization to calculate scattering intensities from atomic coordinates of a single structure or a trajectory file containing multiple structures. The second routine computes scattering intensities via a one-dimensional Fourier transform of atomic density profiles resolved along a user-defined axis, enabling the analysis of structured systems such as planar membranes. These approaches were validated against experimental small-angle scattering data for proteins and membranes, reproducing the data across a range of q values. These methods expand SuAVE analytical capabilities, enabling efficient scattering calculations for systems with diverse geometries and structural resolutions. The SuAVE_Scatter package is publicly available at https://github.com/SuAVE-Software and https://www.biomatsite.net.