[gmx-users] gmx_saxs sampling frequency

[Evan Lowry]

Yu,

Thanks for the idea. I see that gmx_sans allows for an optional data file
input "nsfactor.dat" but am unsure what that does. Could you provide some
details into what exactly goes into the "nsfactor.dat" file and what the
output would be? Thanks for your help.

Regards,

Evan L.
On Jul 8, 2016 4:43 AM, "Yu Ogawa" <ayogwa at gmail.com> wrote:

> 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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