> > > >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. > > > > details please. > do you give trjcat N trajectories? then you should get N back as well. > give your entire command line and a snippet from the xvg file.
this is what i did (using gromacs 3.3.1): trjcat -f traj*.trr -o j.trr -demux remd.xvg trjcat reads: traj0.trr, traj1.trr - traj11.trr and remd.xvg contains lines like: 0 0 1 2 3 4 5 6 7 8 9 10 11 1 0 1 2 3 5 4 6 7 8 9 11 10 2 0 1 2 3 4 5 6 8 7 10 9 11 3 0 1 2 3 4 5 6 7 8 9 10 11 4 0 1 2 3 4 5 6 7 8 9 10 11 5 0 1 2 3 4 5 6 7 8 9 10 11 6 0 1 2 3 4 5 6 7 8 9 10 11 7 0 1 2 3 4 5 7 6 8 9 10 11 8 0 1 2 3 4 5 6 7 8 9 10 11 9 0 1 3 2 4 5 6 7 8 9 10 11 remd.xvg was build like described above. output is only one trajectory, containing only box information. additionally i tried: trjcat -f traj0.trr traj1.trr traj2.trr ... -o j0.xtc j1.xtc j2.xtc ... -demux remd.xvg but from that i got only one trajectory as output, too (also only containing box info). -- Echte DSL-Flatrate dauerhaft für 0,- Euro*! "Feel free" mit GMX DSL! http://www.gmx.net/de/go/dsl _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
