[gmx-developers] Debye formula (spherical averaging) in SAXS calculation !

Anjaiah Nalaparaju anjai.che at gmail.com
Wed Aug 6 06:12:08 CEST 2014

Dear Gromacs Developers,

I have just started looking into the option for calculating SAXS profile
for a protein using gromacs. I found in sfactor.c , for calculating the
structure factor spherical averaging in not implemented. Where as in
nsfactor.c, I guess it is implemented. Could you please let me know the
reason for implementing different approach for SAXS and SANS calculation. I
think in SAXS calculation also spherical averaging might be needed to match
the calculated profile with experiments. If not spherical averaged I found
orientation of protein has effect on the profile. Any clarification on this
query is greatly appreciated.

Thanks in Advance.
Best regards
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