[gmx-users] Regarding Radial Distribution Functions

[Dilip H N]

So where should i look into..?? 1st i made the indexes, than gave gmx rdf
command with -f .trr -s .tpr files, and thn output for the rdf...
What other things should i look for..??



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On Mon, Mar 20, 2017 at 10:41 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> You're making a histogram. The size of the bins and the number of
> statistically independent data points in each bin are critical parameters
> in how smooth that looks.
>
> Mark
>
> On Mon, 20 Mar 2017 17:00 Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:
>
> > Hello.,
> > I ran a simultion for 10ns [ steps = 10000000, dt = 0.002] and whn i
> index
> > the file and thn if i plot the rdf , the rdf curves are not smooth, there
> > are lot of peaks present, and even after runnig the steps for more no of
> > steps ie., for 20ns and after tht also my rdf peaks are not so
> smooth...why
> > is this so..?? How can i smoothen my curve..??
> >
> > --
> > With Best Regards,
> >
> > DILIP.H.N
> > Research Scholar,
> > Department of Chemistry, NITK.
> >
> >
> >
> >
> >
> >
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> > >
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-- 
With Best Regards,

DILIP.H.N
Research Scholar,
Department of Chemistry, NITK.