[gmx-users] REMD temperature_space

[Mark Abraham]

Hi,

Unfortunately nobody has implemented demux for the energy files. You could
consider contributing a modification of demux.pl :-)

Mark

On Fri, May 4, 2018 at 8:42 AM Sundari <sundi6170 at gmail.com> wrote:

> Hello Guys,
>
> Kindly suggest me something about my doubt.
>
> On Thu, May 3, 2018 at 5:19 PM, Sundari <sundi6170 at gmail.com> wrote:
>
> > Hello,
> >
> > I got the continuous trajectories by using demux. But now I am confused
> in
> > getting potential energy distribution of a single replica (similarly time
> > evolution of a replica (say replica_1) in temperature space).
> > I used edr file of original production data files, but I am not getting
> > what I want. I am attaching the temp.xvg file of one replica (say T= 315K
> > replica)
> >
> > Thank You..
> >
> > On Thu, May 3, 2018 at 5:02 PM, Mark Abraham <mark.j.abraham at gmail.com>
> > wrote:
> >
> >> Hi,
> >>
> >> It sounds like you just want to use the original data, which you had
> >> before
> >> you ran the demux script.
> >>
> >> Mark
> >>
> >> On Thu, May 3, 2018 at 1:28 PM Sundari <sundi6170 at gmail.com> wrote:
> >>
> >> > Dear gromacs users,
> >> >
> >> > can anyone please suggest me that how we  get the time evolution of a
> >> > replica (say replica_1) in temperature space and time courses of
> >> potential
> >> > energy of each replica(  one way is md.edr file??)
> >> > As according to GROMACS tutorial, I used demux.pl script and got two
> >> files
> >> > replica_index.xvg and replica_temp.xvg.  But I want to analyse a
> single
> >> > replica trajectory in all temperatures ( temp. on y-axis)
> >> >
> >> >
> >> > Thank you in advance..
> >> >
> >> > Sundari
> >> > --
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> >
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