Thank you Justin, that saved me a lot of time.
Best,
Lalehan
On Sun, Dec 1, 2019 at 3:45 PM Justin Lemkul wrote:
>
>
> On 12/1/19 3:48 AM, Lalehan Ozalp wrote:
> > Hello Christian, thank you for providing the patch. However I wonder if
> > there is an easier way to convert a.u to frequency -
On 12/1/19 3:48 AM, Lalehan Ozalp wrote:
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
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
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
Hello Justin, thank you for the response.
In that case I should use "frequency" if I plan to take it the way it is.
Thanks,
On Fri, Nov 29, 2019 at 4:25 PM Justin Lemkul wrote:
>
>
> On 11/29/19 7:18 AM, Christian Blau wrote:
> > Hello Lalehan,
> >
> >
> > a.u. stands for "arbitrary units".
>
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
Hello Christian!
Thank you for the valuable information :)
Best,
Lalehan
On Fri, Nov 29, 2019 at 3:18 PM 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
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.
Best,
Christian
On 2019-11-29 12:57, Lalehan Ozalp wrote:
Hello everyone, I ran a cluster analysis for a 10 ns
Hello everyone, I ran a cluster analysis for a 10 ns simulation and
produced rmsd-clust.xpm and rmsd-dist.xvg graphs. When I open the xvg file,
I see "a. u." in the y axis which I couldn't entirely understand. Is it
supposed to stand for atomic unit for length or mass or something else? I
provide
