Suman Chakrabarty a écrit :
Dear all,
I have a very long trajectory split over a large number of files. What
would be the most efficient way to use the analysis programs over them?
Do they support multiple input for trajectory?
No most of the time, but you can easily analyze each part of your
trajectory by embedding the Gromacs command line in a while loop. In
Bash, it gives something like:
npart=xxx
i=0
while [ $i -le $npart ]; do
g_xxx ... >& g_xxx.out
i=$[i+1]
done
Or I need to combine all
files into a single one anyway?
I guess it depends on the time scale of the phenomenon you want to
observe and on how often you have sample your
coordinates/velocity/energy during the computation. For a short time
scale phenomenon, like bond stretching, you can split your trajectory
into pieces of, let say, 5 ns and consider each piece as independent.
For a long time scale phenomenon, you will have to split your trajecory
in bigger pieces or even merge all the parts.
Please help.
Regards,
Suman.
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