[gmx-users] Extracting frames in readable format from .trr files

leafyoung81-group at yahoo.com leafyoung81-group at yahoo.com
Sat Aug 20 03:53:06 CEST 2005


trjconv will fit for this use rather well. A recent
post has a solution for this. This is my edition.

interval=10  # set this to your dt*nstxtcout, in ps.
frame=1000   # frame no.

while [$c -lt $frame]; do
   trjconv -sep -b $time -e ${time}+${interval} -f
trjc.xtc -o ${c}.pdb
   let c=c+1
   let time=time+interval

Yang Ye
--- Leonardo Sepulveda Durán
<leonardosepulveda at gmail.com> wrote:

> Hello!!
> I would like to use some perl scripts to analyze
> GROMACS trajectories.
> It would be useful to me to transform my 1000 frames
> .trr trayectory
> into 1000 human-readable structure files, named for
> frames, i.e 1.pdb,
> 2.pdb,...,1000.pdb.  I read the manual and I have
> not found any binary
> to do this. Someone knows if it is posible with
> extant GMX binaries or
> I should use another way?
> Leonardo
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