[gmx-users] REMD Plots

[Shan Jayasinghe]

Hi Joel,

Thank you very much.



On Wed, Jan 9, 2019 at 3:27 PM Joel Awuah <bjawuah at gmail.com> wrote:

> Hi Shan,
> I am not quite sure if you want to generate an REMD simulation mobility in
> temperature space for the 30 replicas. If that be the case, then you can
> use the data in the replica_temperature.xvg file to plot replica index vs
> REMD steps. The 1st column in the file corresponds to the REMD steps and
> 2nd to 31st correspond to the mobility of replicas 0 to 29.
>
> Hope this  helps?
>
> cheers
> Joel
>
>
> On Wed, 9 Jan 2019 at 13:23, Shan Jayasinghe <shanjayasinghe2011 at gmail.com
> >
> wrote:
>
> > Dear Gromacs users,
> >
> > How do we plot a graph for temperature vs swap step number using a REMD
> > simulation with 30 systems. I already generated the replica_temp.xvg and
> > replica_index.xvg files using demux.pl script.
> >
> > Thank you.
> >
> > Best Regards
> > Shan Jayasinghe
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>
> --
> Joel Baffour Awuah
> PhD Candidate
> *Institute for Frontier Materials*
>
> *Deakin University*
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-- 
Best Regards
Shan Jayasinghe