[gmx-users] conversion of a trajectory from .trr to .gro

Justin Lemkul jalemkul at vt.edu
Thu Sep 21 21:40:41 CEST 2017

On 9/21/17 3:38 PM, gangotri dey wrote:
> Dear Justin and Dash,
> Thank you for the kind response.
> I have another related problem. My xtc file is huge ~ 15 GB as I ran my
> calculation for 5 ns in a big box. I can convert the .xtc to .gro but I
> would like to do it in parallel using the cluster as it ran for a long time
> when I used the head node.
> However, when I use the below syntax and submit the job to the queue it is
> asking for a group index that I do not know how to provide when using the
> cluster to run the job.
> gmx_mpi trjconv -s *.tpr -f *.xtc  -o conf.gro -sep
> In this case, what should I do please?




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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