[gmx-users] would trjcat correctly delete extra frames?

Tsjerk Wassenaar tsjerkw at gmail.com
Sat Oct 15 20:35:52 CEST 2011



On Oct 15, 2011 7:21 PM, "Yun Shi" <yunshi09 at gmail.com> wrote:

Hi all,

I am doing simulations on cluster piece by piece with -maxh and -noappend
options of mdrun.

However, one piece crushed way before approaching the max hours for unknown
reasons. As a result, the part0004.trr file contains a couple of frames
ahead of part0004.cpt file, since the most .cpt was only written about 5 or
10 minutes before the crush.

So I plan to continue with the part0004.cpt file, and I expect the
part0005.trr file I will get would have its initial 3 or 4 frames duplicated
(only # steps and time) with the last 3 or 4  frames in part0004.trr file.
And when I concatenate them together with trjcat, would the last 3 or 4
frames in part0004.trr file be automatically deleted? and only the initial 3
or 4 frames in part0005.trr be included in the resulting .trr file?

Thanks for any suggestion!
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