Dear all, Anyone calculated SAXS profile using gmx saxs option. It is under g_rdf for gromacs 4.6.x version. My question is whether the spherical averaging has been implemented in this tool. I have checked the program, it seems spherical averaging is not implemented. Moreover, orientation of the solute molecule has effect on the SAXS profile calculated with this tool. For SANS calculation(g_sans), debye formulation is used to incorporate the spherical averaging. Why different methodology is adopted in SAXS and SANS calculation. Any clarification is greatly appreciated.
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