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LEARN ABOUT DEBIAN

demux

demux(1)						      General Commands Manual							  demux(1)

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)

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