[gmx-users] restart nvt run

farial tavakoli farial.tavakoli at ymail.com
Sun Feb 4 17:31:54 CET 2018

 blockquote, div.yahoo_quoted { margin-left: 0 !important; border-left:1px #715FFA solid !important; padding-left:1ex !important; background-color:white !important; }  Dear Justin
Thank you so so much for your reply
Best regardsFarial

Sent from Yahoo Mail for iPhone

On Sunday, February 4, 2018, 5:22 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

On 2/4/18 8:50 AM, farial tavakoli wrote:
> Dear Justin
> Thank you so much for replying
>  I dont know exactly how I should use gmx trjcat command to 
> concatenate 2 .trr files (nvt.trr and traj.part0002.trr)
> I issued this command to merge them:
> gmx trjcat -f nvt.trr -o fixed.trr -cat
> but faced to this result:
> gmx trjcat -f nvt.trr -o fixed.trr -cat

This accomplishes nothing; nvt.trr and fixed.trr will be identical. The 
purpose of trjcat is to assemble multiple trajectory files (note in the 
help information, the -f argument specifies that it takes multiple 
files). You want:

gmx trjcat -f nvt.trr traj.part0002.trr -o fixed.trr



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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