Hi Eric, I just tried to convert both, an xyz-file that contains only one atom and one that contains more than one atom to the gro format. Neither results in a segfault in my case.
However, I just noticed that was carbon and not hydrogen. Using a single hydrogen atom does indeed result in a segfault. But I am now wondering whether a gro-file containing only one hydrogen atom actually makes sense (even if not, it should not result in a segfault but rather an error message, IMHO) since it seems to be a format for molecular dynamics. Unfortunately, I don't know enough about this specific format to make an educated guess. But it can be that a file containing nothing but single hydrogen atom does not count as a valid gro file. I am using openbabel version 2.3.90. Cheers, Torsten > 1. Small bug: Single atom xyz to gro results in segmentation > fault (Eric Smoll) > > Message: 1 > Date: Sat, 3 Oct 2015 12:11:14 -0600 > From: Eric Smoll <ericsm...@gmail.com> > Subject: [Open Babel] Small bug: Single atom xyz to gro results in > segmentation fault > To: openbabel-discuss@lists.sourceforge.net > Message-ID: > <caldrxpg1ue217+atm163pqwe6gxtfxkm2aftbyoqdsdx7d-...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hello, > > I am using Open Babel (2.3.2 -- Jan 7 2015 -- 22:44:08) on Linux. > > When converting from xyz format to gro format with a single atom (e.g., > Hydrogen at 0.0 0.0 0.0, I receive segmentation fault. This does not occur > when converting between xyz and pdb. It also does not occur when converting > more than one atom from xyz to gro. > > Best, > Eric ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
