[gmx-users] REMD temperature_space
sundi6170 at gmail.com
Thu May 3 13:49:50 CEST 2018
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
On Thu, May 3, 2018 at 5:02 PM, Mark Abraham <mark.j.abraham at gmail.com>
> It sounds like you just want to use the original data, which you had before
> you ran the demux script.
> 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
> > energy of each replica( one way is md.edr file??)
> > As according to GROMACS tutorial, I used demux.pl script and got two
> > 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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