[gmx-users] gmx_saxs sampling frequency

[Yu Ogawa]

Hi Evan,

I had the same issue, and could not solve the problem as I did not go into
the source code.
What I did at that time is to use "gmx sans" with modified nsfactor.dat
where I put atomic number instead of scattering length, though I don't know
how appropriate that approach is..

Yu

2016-07-07 16:17 GMT+02:00 Evan Lowry <evanwlowry at gmail.com>:

> Hello,
>
> I am attempting to use the gmx_saxs tool in order to resolve the x-ray
> scattering intensity profile for a trajectory of aggregating molecules. The
> primary peaks (non-log scale) are occurring at q values of about 0.5 1/nm.
> Unfortunately, the gmx_saxs tool doesn't have a feature to decrease the
> grid spacing in q-space. Does anyone know if there is a way to make tool
> calculate with more resolution in the small q range (preferably without
> diving into and modifying the module)? Any ideas would be much appreciated.
>
> Thanks,
>
> Evan L.
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