> 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
