[gmx-users] trajectory output from g_select ?
jkhao at ifr88.cnrs-mrs.fr
Fri Mar 4 15:34:57 CET 2011
I previously supposed that the number of lipids selected was constant to
simplify the problem.
The distance criteria gives a different number of lipids for each frame.
To end up with a constant number of atoms in the output trajectory,
each lipid selected in a frame is written in a separate output frame.
I then end up with an output trajectory of a single lipid, with a number
of frames equal to the number of lipids selected over the whole
As my analysis does not depend on time, loosing the correspondence
between the input trajectory frame and the output trajectory frame is
It becomes obvious that using the index from g_select is not appropriate
for this on large trajectories ...
I'm trying to avoid modifying the trjconv or g_select source to get this
working, so any suggestions are welcomed !
If there's no other way, I'll switch to gmx-dev list.
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