[gmx-users] g(r)

[Mark Abraham]

Hi,

As with any frequency distribution curve, it's dimensionless. The relative
heights are meaningful, and the area under the curve is meaningful, but the
actual numbers depend on e.g. bin width and what the total area has been
normalized to.

Mark

On Wed, Mar 22, 2017 at 12:12 PM Sanket Ghawali <sanket.ghawali at gmail.com>
wrote:

> On Wed, Mar 22, 2017 at 4:30 PM, <
> gromacs.org_gmx-users-request at maillist.sys.kth.se> wrote:
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> >    1. g(r) (Sanket Ghawali)
> >    2. Re: g(r) (Mark Abraham)
> >    3. Re: core dumped during equilibration in gromacs (Mark Abraham)
> >    4. ORCA Gromacs QM/MM geometry optimization (Jim-Martin Bachmann)
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> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Wed, 22 Mar 2017 16:02:36 +0530
> > From: Sanket Ghawali <sanket.ghawali at gmail.com>
> > To: gmx-users at gromacs.org
> > Subject: [gmx-users] g(r)
> > Message-ID:
> >         <CAAXsBeSJkTGw54cudxPKQ3tpx+p=cv5imHZWbuhQ-5f=1xggyg at mail.
> > gmail.com>
> > Content-Type: text/plain; charset=UTF-8
> >
> > Dear all
> >
> > Hello,
> >
> > Please let me know what is the unit of g(r) (nm or A) in the radial
> > distribution function
> > output(rdf.xvg) of the program g_rdf in gromacs. As the output shows no
> > units.
> >
> > --
> > Sanket B Ghawali
> > Junior Research Fellow
> > ICMR-Biomedical Informatics Centre
> > National Institute for Research in Reproductive Health
> > Parel, Mumbai.
> >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Wed, 22 Mar 2017 10:40:03 +0000
> > From: Mark Abraham <mark.j.abraham at gmail.com>
> > To: gmx-users at gromacs.org
> > Subject: Re: [gmx-users] g(r)
> > Message-ID:
> >         <CAMNuMARrgkaGxr0xxrobU97-T4wh204+Ev7zX1-BhQh-QxtDPQ@
> > mail.gmail.com>
> > Content-Type: text/plain; charset=UTF-8
> >
> > Hi,
> >
> > The default unit is nm, as noted in chapter 2 of the reference manual
> for a
> > long time. Even the rdf tool has labelled the X axis with nm since at
> least
> > version 5.1, so you might want to consider using a more recent version.
> >
> > Mark
> >
> > On Wed, Mar 22, 2017 at 11:32 AM Sanket Ghawali <
> sanket.ghawali at gmail.com>
> > wrote:
> >
> > > Dear all
> > >
> > > Hello,
> > >
> > > Please let me know what is the unit of g(r) (nm or A) in the radial
> > > distribution function
> > > output(rdf.xvg) of the program g_rdf in gromacs. As the output shows no
> > > units.
> > >
> > > --
> > > Sanket B Ghawali
> > > Junior Research Fellow
> > > ICMR-Biomedical Informatics Centre
> > > National Institute for Research in Reproductive Health
> > > Parel, Mumbai.
> > > --
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> > End of gromacs.org_gmx-users Digest, Vol 155, Issue 104
> > *******************************************************
> >
>
> Thank you Mark but i want to know the unit of g(r), the y axis of a rdf
> plot.
> Does g(r) has any unit assigned to it.
>
> --
> Sanket B Ghawali
> Junior Research Fellow
> ICMR-Biomedical Informatics Centre
> National Institute for Research in Reproductive Health
> Parel, Mumbai.
> --
> Gromacs Users mailing list
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