[gmx-users] gmx dos - Possible bug on 5.0.6

[David van der Spoel]

On 25/08/15 18:24, Marcelo Depólo wrote:
> Hi all!
>
> I've been running gmx dos (version 5.0.4) in some trajectories with the
> following:
>
> echo BEN | gmx_504 dos -s ben.DOS.tpr -f ben.DOS.trr -g ben.log -dos
> dos.xvg -vacf vacf.xvg -mvacf mvacf.xvg
>
> and it runs just fine. But when I run the same line with 5.0.6, I get:
>
That means the results from previous versions may not have been what you 
thought they would be. What are you trying to accomplish? gmx dos does 
not do anything useful with an index file.
>
>
>
>
>
> *-------------------------------------------------------Program gmx_506,
> VERSION 5.0.6Source code file:
> /home/marcelodepolo/Downloads/BACKUP-softwares/gromacs-5.0.6/src/gromacs/gmxana/gmx_dos.c,
> line: 93Fatal error:Index contains atom numbers larger than the topology*
>
> Did anyone already come across this?
>
> Cheers!
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se