> > the "time" stamps correspond to the first column in remd.xvg used for
> trjcat. further, if *xtc is chosen as output in trjcat, for every single
> frame the *xtc file contains the line: "not available: x", where there surely
> is x in the single *trr files!
> >
> > e.g.: gmxdump_d -f traj0.trr
> >
> > traj0.trr frame 0:
> > natoms= 14670 step= 0 time= 0 lambda=
> 0
> > box (3x3):
> > box[ 0]={ 8.48915e+00, 0.00000e+00, 0.00000e+00}
> > box[ 1]={ 0.00000e+00, 4.99054e+00, 0.00000e+00}
> > box[ 2]={ 0.00000e+00, 0.00000e+00, 3.49561e+00}
> > x (14670x3):
> > x[ 0]={ 1.98230e+00, 2.07120e+00, 3.06491e+00}
> > x[ 1]={ 1.93097e+00, 2.10502e+00, 3.14505e+00}
> > x[ 2]={ 1.92314e+00, 2.07599e+00, 2.98319e+00}
> > ...
> >
> > for sure i am doing something wrong here, i just do not get what.
> > i am puzzled, thanks for any help, merc
> >
> have you run
> gmxcheck -f file.trr ?
>
> --
> David.
gmxcheck tells me for every single trajectory:
Item #frames Timestep (ps)
Step 2001 1
Time 2001 1
Lambda 2001 1
Coords 2001 1
Velocities 21 100
Forces 21 100
Box 2001 1
so, the timestep (for the coordinates) is correct in the xvg and the first and
last lines in the xvg are:
0 0 1 2 3 4 5 6 7 8 9 10 11
...
2000 0 1 2 3 4 5 6 7 8 9 10 11
and that should be okay as well, i think. can the problems be related to using
the wrong format for remd.xvg(e.g. trailing spaces, missing tabs)?
btw. i understood, that one should get back as many trajectories as were input
to trjcat. nevertheless using something like:
trjcat -f traj0.trr traj1.trr ... traj11.trr -o j0.xtc j1.xtc ... j11.xtc
-demux remd.xvg
outputs always only one trajectory.
--
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
