[gmx-users] Replica exchange MD analysis

[Rituraj Purohit]

Thank you Mark for the reply. In my REMD results I would like to
observe the structure transition with temperature given variation (I
think it is most common observation). My query here is the output of
REMD, It does not give .xtc file but only .edr, .log and .gro
even-thou I indicated -x .xtc during job submission. Is it possible to
perform analysis with .edr, .log & .gro files and without the
Trajectory file? If yes, Please let me know how to do different
analysis such as RMSD, RMSF, Rg etc..
regards
RajP

On Mon, Mar 25, 2019 at 6:43 PM Mark Abraham <mark.j.abraham at gmail.com> wrote:
>
> Hi,
>
> This is the same as for any other scientific experiment. You need to have
> thought about what you hope to learn and what you need to record in order
> to analyse the results. REMD is essentially no different here.
>
> Mark
>
> On Sun., 24 Mar. 2019, 10:51 Rituraj Purohit, <riturajpurohit94 at gmail.com>
> wrote:
>
> > Dear Friends,
> > I performed REMD by following tutorial provided by Mark Abraham, But I
> > am not able to get the analysis part. Is a step-wise tutorial
> > available ? I would be thankful to you if anyone of you could help me
> > to perform analysis of REMD output. Thanking you
> > Regards
> > RajP
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