Robin, it's not clear which fluid you are working with but the RDF for
water is zero until about 2.4 angstroms then hits a peak at roughly 2.8
angstroms then a first minima at roughly 3.5 angstroms and then has a
second minima at about 5.5 angstroms. It's not clear what you are using
these calculations for but likely you'd want to enough points in between
the peaks and troughs to capture these features. Other fluids have
comparable distances between peaks and troughs.
TK
On Tue, Sep 22, 2015 at 8:20 AM, Jason Swails <jason.swails.gmail.com>
wrote:
> On Tue, Sep 22, 2015 at 4:18 AM, Robin Jain <robinjain.chem.gmail.com>
> wrote:
>
> > Dear all,
> > I have a query that what must be the value of bin size in radial command.
> > As RDF depend on bin size, what should i use to get proper result.
> >
>
> ​Depends on your data set. As with any histogram, the less data you have,
> the larger you have to make your bins to get a smooth histogram. The
> smaller you can make your bins, the more accurate it will be.
>
> Try a small bin size (~0.5 A, perhaps). If it's too noisy, try increasing
> your bin size until you get a reasonable RDF.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Department of Chemistry
Lehman College, CUNY
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Received on Tue Sep 22 2015 - 07:30:04 PDT
