[gmx-users] Problem in mdrun (writing xtc files)
feenstra at few.vu.nl
Mon Sep 13 15:42:58 CEST 2004
Oliver Beckstein wrote:
>>but it is genrating the dppc128out.gro only when my job is complete and
>>not if i kill my job (by using kill -USR1 or by kill -9 ) in between. so
>>what is the resone can u tell me???
> If it doesn't generate the gro file then you can always extract the last
> frame of your trr (if you need high precision and velocities) or of your
> xtc using trjconv (see trjconv -h, but something like trjconv -f in.xtc
> -o out.pdb -b 2000 -e 2000, where I assume that the last frame is at
> t=2000ps, might do the job. Just try different options ;-)).
trjconv -f in.xtc -o out.pdb -dump 2000
will write the first frame with t>=2000 to out.pdb
You can use gmxcheck to see what is the last (whole) frame in your trajectory.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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