[gmx-users] .gro file format details

Justin Lemkul jalemkul at vt.edu
Fri Sep 7 17:46:39 CEST 2012

On 9/7/12 11:42 AM, Julio Dominguez wrote:
> Good day,
> I was looking for the documentation for the .gro format but I couldn't find it on the site or manual. I am missing something?I am trying to parametrize some lipid ligands using ATB (http://compbio.biosci.uq.edu.au/atb) and I have been creating the .gro files by trial and error. I would like to automate this process so having a look at the description of the format would be a great help.

The online manual describes all file formats (http://manual.gromacs.org) but 
unfortunately all Gromacs sites appear to be down at the moment.  In any case, 
you can access the same information from the HTML files in your Gromacs 
installation, in the share/gromacs/html/online subdirectory.  Open up gro.html 
in a web browser.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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