> It would be useful to see the .n2t file and the screen output about what's 
> problematic.  g_x2top cannot identify suitable entries in the .n2t file for 
> 36 of your atoms, so some combination of atoms is not accounted for, either 
> by omission in the .n2t file or from a configuration that doesn't allow for 
> combinations to be matched.

I uploaded the files here: https://www.dropbox.com/s/w4ubappzljmkw35/gromacs.zip

The thing is: if I take the example of ZN atoms, they are all equivalent by 
symmetry operations, so there's really only one type, and some of the ZN atoms 
are found by g_x2top.

Things I have thought of so far:

 -- It could possibly be some rounding issue, but I seems that the source code 
of g_x2top uses a 10% tolerance, which is more than enough for my system.

 -- PBC issue? But some of the atoms near the cell boundaries are fine


> Attachments to the list are not accepted due to problems in the past.  It's 
> best to post a link from which any necessary files can be downloaded.  
> Occasionally snippets of files are appropriate, but often times omitted 
> information can be important and you might not know it ;)

Being involved in other open-source projects, I see very well what you mean.

Thanks for your time,
FX--
gmx-users mailing list    gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

Reply via email to