[gmx-users] trjconv: choosing name for a large number of output gro files

Abhi Acharya abhi117acharya at gmail.com
Wed Apr 29 18:54:40 CEST 2015


You can use the -sep flag  with trjconv command ave your output files
serially numbered from 0.


On Wed, Apr 29, 2015 at 10:12 PM, Athina Meletiou <enxam16 at nottingham.ac.uk>

> Dear Gromacs users,
> I want to use trjconv to extract frames from a long simulation in implicit
> solvent. I am wondering though if there is a way to predefine the filenames
> of the output .gro files.
> Let's say that I want to get 10 .gro files that would go by the names*
> 00000.gro
> 00001.gro
> 00002.gro
> 00003.gro
> 00004.gro
> 00005.gro
> 00006.gro
> 00007.gro
> 00008.gro
> 00009.gro
> 00010.gro
> *(in reality I want 10000 frames each time, so 00000.gro up to 09999.gro)
> Is it possible to do it directly through Gromacs/trjconv? I will have
> thousands of files to go through little by little, so I thought it would be
> good if I could avoid having to rename them with a script afterwards, if
> it's possible to directly name them through trjconv.
> Any help would be greatly appreciated :)
> Thank you very much in advance.
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