[gmx-users] demux.pl

[Mark Abraham]

Hi,

IIRC there's not intended to be any difference - you should be able to make
idempotent round-trips by using two rounds of trjcat with the respective
.xvg files. This is potentially useful for large simulation sets where you
don't want to have to store the original trajectories (in case you need
them) and the demuxed ones (because you're using them). But the script
isn't regularly tested, so I would not delete my primary data on the
assumption that it works perfectly...

Mark

On Tue, Oct 11, 2016 at 4:21 PM YanhuaOuyang <15901283893 at 163.com> wrote:

> Hi,
> I have 60 replicas simulated with REMD using gromacs. I demultiplex .xtc
> files with demux.pl script. I know we can generate a continue coordinate
> trajectory using "gmx trjcat" combined with "-demux replica_index.xvg"
> option. However I am confused with using the option "-demux
> replica_temp.xvg"  to deal with .xtc files.
>  What kind of trajectories we can get with "-demux replica_temp.xvg", are
> they coordinates at the same temperature?
> Whats the difference between trajectories generated with "-demux
> replica_temp.xvg" and the original output trajectories?
>
> Best regards,
> Ouyang
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