Dear gmx_users,
could you clarify me how the "trjorder" procedure works?
Manual says "For each frame of the trajectory the selected
molecules will be reordered according to..." and so on.
Does it mean that the ordering within each frame is
INDEPENDENT on the prehistory and further moving of the
group? In other words the first (the closest) molecules
for different frames may be the different molecules?
For me, I would like to identify some molecules closest to
the reference AT THE BEGINNING of my simulation and then
to trace their evolution through the whole run. For this
purpose the number of each molecule must be no changing
from frame to frame! Can I do this with trjorder?
And one more striking thing: even when I order each frame,
the size of output (ordered) trr-file is about twice less
than the size of input trr!
With many thanks,
Dmitri
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