[gmx-users] trjconv problem
msanku65 at yahoo.com
Thu May 5 17:19:38 CEST 2011
I am having a problem with trjconv to get a single snap-shot from a trajectory
file. I am using gromacs 4.0.7 .
If I try to get a snapshot corresponding to 14 ps, I was trying to use "-b 14
-e 14 " command as follows. But,
If I issue this command as shown below
trjconv --f traj.xtc -o conf_pep.gro -s topol.tpr -b 14.0 -e 14.0
it crashes with following error:
Precision of traj.xtc is 0.001 (nm)
Using output precision of 0.001 (nm)
WARNING no output, trajectory ended at 14
However, if I issue the same trjconv command using "-dump 14" as shown below,
trjconv provides the correct snapshot at 14 ps:
trjconv --f traj.xtc -o conf_pep.gro -s topol.tpr -dump 14.0
But, this "-dump 14" command becomes extremely time consuming as I was trying to
get the snap-shot for a long time i.e around 30000ps . So, I am trying to get
"-b 14 -e 14" command work . So, I was wondering whether you have any clue
how to get around with this.
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