[gmx-users] Spherical Averaging (Debye formulation) in SAXS calculation!

Anjaiah Nalaparaju anjai.che at gmail.com
Thu Aug 7 09:26:27 CEST 2014

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.

Thanks in Advance.

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