hello,
i am still trying to figure out how demultiplexing with trjcat (version 3.3.1)
works.
i produced 3 trajectories, each containing only one frame:
e.g.
traj0.xtc frame 0:
natoms= 14670 step= 500 time= 1 prec= 1000
box (3x3):
box[ 0]={ 8.47401e+00, 0.00000e+00, 0.00000e+00}
box[ 1]={ 0.00000e+00, 4.98164e+00, 0.00000e+00}
box[ 2]={ 0.00000e+00, 0.00000e+00, 3.48938e+00}
x (14670x3):
x[ 0]={ 1.95100e+00, 2.11100e+00, 3.09600e+00}
x[ 1]={ 1.95000e+00, 2.14800e+00, 3.19000e+00}
x[ 2]={ 1.88400e+00, 2.15100e+00, 3.03200e+00}
x[ 3]={ 1.94800e+00, 2.01100e+00, 3.11200e+00}
...
traj1.xtc and traj2.xtc look the same (apart from containing different
coordinates).
remd.xvg for -demux contains only one line:
"1 2 1 0"
using those files with:
trjcat -f traj0.xtc traj1.xtc traj2.xtc -demux remd.xvg
produces: trajout.xtc
trajout.xtc frame 0:
natoms= 0 step= 500 time= 1 prec= -1.99104
box (3x3):
box[ 0]={ 8.48018e+00, 0.00000e+00, 0.00000e+00}
box[ 1]={ 0.00000e+00, 4.98527e+00, 0.00000e+00}
box[ 2]={ 0.00000e+00, 0.00000e+00, 3.49192e+00}
not available: x
so, even if there are definitely coordinates in the trajectory and there can
not be a mistake in the frame number, since there is only one, it seems strange
to me, that trjcat does not output anything but the box to the *xtc file.
further, the statement "not available: x" seems curious to me.
thanks for any help,
merc
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