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My main aim is to extract the SWAXS spectra for the hydration shell surrounding a solvated molecule and I am unfamiliar with the idea of excluded solvent volume. I tried looking online but many articles did not elaborate on the process of setting up such a calculation, or directly used an online server for those results.

In my case I have a single large solute molecule fixed and frozen at the center of the simulation box and I can calculate the SWAXS spectra of the entire simulation system using the xyz coordinates. Using this a stepping point, how can I go about calculating the SWAXS spectra for the hydration shell defined by distance cutoff criteria?

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