[gmx-users] GMX 5.0.5 x2top segfaults

[Mark Abraham]

Hi,

Having a set of input files that reproduce the problem with x2top uploaded
to that redmine will make it more likely that someone will attempt a fix.
I'm not aware that any of the core devs uses x2top, so without the ability
to reproduce the problem and show it is fixed, people will probably find
something else to do...

Mark

On Tue, Jun 16, 2015 at 1:34 PM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 6/15/15 10:21 PM, Alex wrote:
> > Ahoy all. What's going on with the latest version of x2top? It
> > spectacularly segfaults at the point of doing dihedrals. Identical setup
> (local
> > oplsaa.ff with some customization) works flawlessly with 4.6.5 and the
> > resulting topologies are all perfectly reasonable. Not cool.
> >
> > Any suggestions, besides having an old version around? I already have
> > that, and it's a bit less than kosher.
> >
>
> Known bug.
>
> http://redmine.gromacs.org/issues/1711
>
> Until someone has time to fix it, you have to use something in the 4.6.x
> series.
>   In trying to fix pdb2gmx to do funny things like having angles without
> bonds,
> that broke x2top.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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