[gmx-users] gmx_saxs sampling frequency

[Yu Ogawa]

Hi Evan,
You can find nsfactor.dat in /gromacs/share/top. You can copy it to your
working directory and modify the values of fourth column (Coh_b) to atomic
number.
Hope it could help you.

2016-07-08 15:39 GMT+02:00 Evan Lowry <evanwlowry at gmail.com>:

> 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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