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In this paper, we review the main problem concerning the calculation of X-rayscattering of simulated model systems, namely their finite size. A novel methodbased on the Rayleigh-Debye-Gans approximation was derived, which allowssidestepping this issue by complementing the missing surroundings of eachparticle with an average image of the system. The method was designed tooperate directly on particle configurations without an intermediate step (e.g.,calculation of pair distribution functions): in this way, all informationcontained in the configurations was preserved. A comparison of the resultsagainst those of other known methods showed that the new method combinedseveral favourable properties: an arbitrary q-scale, scattering curves free oftruncation artifacts and good behaviour down to the theoretical lower limit ofthe q-scale. A test of computational efficiency was also performed to establisha relative scale between the speeds of all known methods: the reciprocallattice approach, the brute force method, the Fourier transform approach andthe newly presented complemented system approach.

The Complemented System Approach: A Novel Method for Calculating the X-ray Scattering from Computer Simulations