Hi Monika,
use
trjconv -f your_trr_file_is_big.trr -o your_trr_file_is_compresses.xtc
after your run.
or change the frequencies for writing out coordinates, velocities etc in your
mdp file like:
nstvout = 1000 ; frequency to write velocities to output trajectory,
; the last velocities are always written
nstxout = 1000 ;frequency to write coordinates to output trajectory,
; the last coordinate are always written
nstlog = 1000 ;frequency to write energies topology file,
; last energies are always written
hope that helps
greetings
joern
>Monika Sharma
>Thu, 09 Aug 2007 00:03:28 -0700
>
>Dear All,
>
>We have started our venture into MD recently, for which we are using our
>in-house resources. Now that MD runs are giving very large output files like
>for trr files. The files keep piling up and using spaces on the work
>machines. This is creating problems with the depletion of space with every
>run. Can anyone please suggest an "economical and efficient" way how to take
>backup of such a large files of the order of Gb or so, so that we dont end
>up piling up our work machines with such files. And the data need to be
>saved for future references..
>Thanks in advance..
>Regards,
>Monika
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