[gmx-users] Did -ndec stop working in 2016 releases?

Caro Miguel miguel.caro at aalto.fi
Fri Jul 21 23:11:55 CEST 2017


I am trying to extract trajectory data with more decimal places than the standard. I have been using gmx trjconv with the -ndec option to do this in the past. I am now using the 2016.3 release and the following command:

gmx trjconv -f md.trr -s md.tpr -o traj.gro -ndec 5

gives me a traj.gro file with only 3 decimal places, which is the default. I have also tested the 2016.1 release and I experience the same problem. Gromacs 5.1.4 behaves as expected.

Apparently trjconv understands -ndec since it's telling me "Setting output precision to 1e-05 (nm)", but the output .gro file is missing more decimal digits. Is this a (known) bug or should I be looking for problems with my installation?


Dr. Miguel Caro
Postdoctoral researcher
Department of Electrical Engineering and Automation, and
COMP Centre of Excellence in Computational Nanoscience
Aalto University, Finland
Email: mcaroba at gmail.com
Work: miguel.caro at aalto.fi
Website: http://mcaroba.dyndns.org

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