[gmx-users] REMD

[merc mertens]

> you do need this option  (-demux) and the xvg file should hold N+1 columns
> containing the correct permutation of replicas, e.g.
> 
> time repl 0 1 2 3  ...
> 0     0   1   2   3
> 1     1   0   2   3
> 2     1   2   0   3
> 
> and so on

so, if i observe in md.log an exchange like:
"Repl ex  0    1    2 x   3" for e.g. time step 1
that would convert into:
"1      0   1   3   2"
for remd.xvg. is that correct?
the problem is, if i do something like this for the entire time scale trjcat only outputs the simulation box but no coordinates to the new trajectory. 



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