demux - Convert XPLOR distance restraints to Gromacs format
demux md0.log extra
If you would like to make your trajectories continuous again you can use
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 (
) 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.
Log file of the trajectory run you wish to make continuous.
Multiple files can be appended together.
Number of times each entry in the log file will be copied.
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.