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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