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?


Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.