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>