[gmx-users] Strange behavior from g_sas

[Mark Abraham]

On 30/03/2011 9:21 PM, Terry wrote:
>
> Hi Mark,
>
> The output is like this:
>
> WARNING: masses and atomic (Van der Waals) radii will be determined
>          based on residue and atom names. These numbers can deviate
>          from the correct mass and radius of the atom type.
>
> 2565 out of 4931 atoms were classified as hydrophobic
>
> Back Off! I just backed up sas/4.area.xvg to sas/#4.area.xvg.1#
>
> Back Off! I just backed up sas/4.volume.xvg to sas/#4.volume.xvg.1#
> There were 372 inconsistent shifts. Check your topology
> There were 372 inconsistent shifts. Check your topology
> Segmentation fault
>
> I have a periodic molecule, so there are many "inconsistent shifts" 
> lines which I ignored before.
>
> I still don't understand why g_sas can work with the first three trjs 
> but the last one in the same for loop.

It sounds like g_sas doesn't cope well with periodic molecules. You 
could try the trjconv pbc options, but they need not help you.

Mark

> Terry
>
>
> On Wed, Mar 30, 2011 at 5:05 PM, Mark Abraham <Mark.Abraham at anu.edu.au 
> <mailto:Mark.Abraham at anu.edu.au>> wrote:
>
>     On 30/03/2011 5:58 PM, Terry wrote:
>
>         Hi, all,
>
>         I have four trajectories which I want to analyze Surface on.
>         So I run
>
>         for i in 1 2 3 4; do echo -e " non-Water \n Protein " | g_sas
>         -f $i.xtc -s $i.tpr -o $i.area.xvg -n index.ndx -q $i.pdb ; done
>
>         But the strange thing is, g_sas analyzed the first three
>         trajectories, but gave a "segmentation fault for the last one.
>
>         The only difference for these trjs is the number of water
>         molecules, hence the box size(I used NPT.) . Then I doubt
>         maybe the atom name I used can't be put in pdb file (some of
>         them are 5 letters long, and I used gro file since the very
>         beginning ). I deleted the -q flag and run g_sas again, seg
>         fault again.
>
>         After searching, I did this:
>         source /usr/local/gromacs/bin/GMXRC
>         Then g_sas worked fine( without the -q flag).
>
>         But I've already sourced GMXRC.bash.
>
>
>     You've either got some other installation of GROMACS that you were
>     using, or you changed your input files, or something about the
>     machine changed. Unfortunately "segmentation fault" is just a
>     generic error. Some idea what the output said before that might
>     clue people in as to why that happened.
>
>     Mark
>     -- 
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