[gmx-users] the a.u. unit in the RMS distribution graph

[Lalehan Ozalp]

Hello Christian, thank you for providing the patch. However I wonder if
there is an easier way to convert a.u to frequency - as I need to install
GROMACS from the start to install the patch. One more thing, I used version
5.0, not 2019, and the patch is written for the version 2019.
Thank you again,

Lalehan

On Fri, Nov 29, 2019 at 7:34 PM Christian Blau <blau at kth.se> wrote:

> Hello Lalehan and Justin,
>
>
> Thanks for the suggestion! The following patch :
> https://gerrit.gromacs.org/c/gromacs/+/14542 does exactly that.
>
>
> Best,
> Christian
>
> On 2019-11-29 14:23, Justin Lemkul wrote:
> >
> >
> > On 11/29/19 7:18 AM, Christian Blau wrote:
> >> Hello Lalehan,
> >>
> >>
> >> a.u. stands for "arbitrary units".
> >>
> >> The rmsd-dist contains a histogram over the distribution of rmsd
> values, you can read the a.u. as counts per
> >> length-interval.
> >>
> >
> > I would suggest that all histograms that GROMACS produces actually be
> labeled reasonably in the code - using a.u. is
> > itself arbitrary because it has multiple possible meanings. If it's a
> raw histogram, we should be using "Frequency"
> > and if normalized, "Probability."
> >
> > -Justin
> >
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