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

Marcelo Depólo marcelodepolo at gmail.com
Tue Aug 25 18:24:16 CEST 2015

Hi all!

I've been running gmx dos (version 5.0.4) in some trajectories with the

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:

*-------------------------------------------------------Program gmx_506,
VERSION 5.0.6Source code file:
line: 93Fatal error:Index contains atom numbers larger than the topology*

Did anyone already come across this?

Marcelo Depólo Polêto
Group of Structural Bioinformatics - Center of Biotechnology
Student of MSc Cell and Molecular Biology - UFRGS (Brazil)
B.Sc. Biochemistry - University of Viçosa (Brazil)

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