NAME

       demux - Convert XPLOR distance restraints to Gromacs format

SYNOPSIS

       demux md0.log extra

DESCRIPTION

       If  you would like to make your trajectories continuous again you can use demux to read your md0.log file
       (you can concatenate several if necessary) and produce a few output files. One of these is  a  .xvg  file
       (replica_ndx.xvg)  that  can be passed to trjcat(1) along with the original trajectory files, in order to
       produce continuous trajectories. The other file (replica_temp.xvg) contains  the  temperatures  for  each
       replica,  starting at the original temperature. So if your replica of interest starts at, say, 300 K, you
       can follow its trajectory through temperature space. It would be interesting to add some functionality to
       make histograms of temperature distributions for each replica, which according to most authors, should be
       flat. The demuxed trajectories can be used with g_kinetics(1) to obtain  protein  folding  kinetics  from
       REMD trajectories.

OPTIONS

       md0.log  Log  file  of  the  trajectory  run you wish to make continuous.  Multiple files can be appended
       together.

       extra Number of times each entry in the log file will be copied.  (Integer)

LIMITATIONS

       If your exchange was every N ps and you saved every M ps you can make for the missing frames  by  setting
       extra  to  (N/M  -  1).  If N/M is not integer, you're out of luck and you will not be able to demux your
       trajectories at all.

SEE ALSO

       gromacs(7), trjcat(1), g_kinetics(1), <http://wiki.gromacs.org/index.php/REMD>

GROMACS suite, Version 4.0                         13 Oct 2008                                          demux(1)