Data publication - Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments

Contains the data used for the publication "Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments" by A. Majumdar et al. published in the special issue Research on Molecular Dynamics 2.0 in the section Molecular Biophysics of International Journal of Molecular Sciences (DOI: 10.3390/ijms25031547).

The individual zip files contain a README.txt file each. They contain the following information:* custom_crystal: diffraction pattern of a perfect sphere in a cube (Fig. 6a)* lysozyme: diffraction pattern of the protein lysozyme in a cube of solvent (Fig. 6b)* sassena_speed: (a) dependence of the execution speed of Sassena depending on parameters like number of atoms, number of frames, ... (Fig. 7); (b) dependence of the execution speed of Sassena on the used compiler and different parallelization / vectorization settings (Figs. 8 and 9)* water: liquid water incoherent intermediate scattering functions and diffraction patterns (Figs. 1 and 5). Also contains the speed determination of the program liquidlib.